# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mxm253la
_database_code_depnum_ccdc_archive 'CCDC 1846428'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H108 Cs Eu O8'
_chemical_formula_sum            'C92 H108 Cs Eu O8'
_chemical_formula_weight         1626.65

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

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

_cell_length_a                   21.3014(2)
_cell_length_b                   8.0066(1)
_cell_length_c                   23.7700(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.984(1)
_cell_angle_gamma                90
_cell_volume                     3992.62(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22568
_cell_measurement_theta_min      2.933
_cell_measurement_theta_max      31.68
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0244943
_diffrn_orient_matrix_UB_12      -0.0132227
_diffrn_orient_matrix_UB_13      0.0162718
_diffrn_orient_matrix_UB_21      0.0232283
_diffrn_orient_matrix_UB_22      -0.0213234
_diffrn_orient_matrix_UB_23      0.0240637
_diffrn_orient_matrix_UB_31      0.0020226
_diffrn_orient_matrix_UB_32      0.0849503
_diffrn_orient_matrix_UB_33      0.0086094

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.291
_shelx_estimated_absorpt_T_min   0.640
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88346
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            42702
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.892
_diffrn_reflns_theta_max         32.064
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13119
_reflns_number_gt                12624
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.920
_reflns_Friedel_fraction_full    0.999

_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+3.9000P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.014(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13119
_refine_ls_number_parameters     466
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.003
_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
Eu1 Eu 0.500000 0.46473(2) 0.500000 0.01418(4) Uani 1 2 d S T P . .
Cs1 Cs 0.500000 0.96931(5) 0.500000 0.02989(6) Uani 1 2 d S T P . .
C11 C 0.38476(14) 0.7146(5) 0.57203(13) 0.0227(5) Uani 1 1 d . . . . .
H11 H 0.352340 0.755713 0.591225 0.027 Uiso 1 1 calc R U . . .
O11 O 0.41114(10) 0.6485(3) 0.48227(9) 0.0197(4) Uani 1 1 d . . . . .
O12 O 0.49213(10) 0.6233(3) 0.58427(9) 0.0211(4) Uani 1 1 d . . . . .
C110 C 0.37086(14) 0.6977(4) 0.51226(13) 0.0189(5) Uani 1 1 d . . . . .
C111 C 0.30541(13) 0.7361(4) 0.48064(12) 0.0194(5) Uani 1 1 d . . . . .
C112 C 0.29124(16) 0.6955(4) 0.42285(14) 0.0264(7) Uani 1 1 d . . . . .
H112 H 0.323418 0.650366 0.404193 0.032 Uiso 1 1 calc R U . . .
C113 C 0.23004(16) 0.7209(6) 0.39238(14) 0.0319(7) Uani 1 1 d . . . . .
H113 H 0.220838 0.690557 0.353173 0.038 Uiso 1 1 calc R U . . .
C114 C 0.18192(15) 0.7898(5) 0.41809(15) 0.0313(7) Uani 1 1 d . . . . .
C115 C 0.19715(17) 0.8318(6) 0.47519(16) 0.0369(8) Uani 1 1 d . . . . .
H115 H 0.165378 0.879899 0.493661 0.044 Uiso 1 1 calc R U . . .
C116 C 0.25745(16) 0.8054(5) 0.50605(15) 0.0314(7) Uani 1 1 d . . . . .
H116 H 0.266293 0.835086 0.545320 0.038 Uiso 1 1 calc R U . . .
C117 C 0.11634(19) 0.8223(7) 0.38608(19) 0.0498(12) Uani 1 1 d . . . . .
H11A H 0.089014 0.858899 0.413468 0.060 Uiso 1 1 calc R U . . .
H11B H 0.118309 0.915013 0.358902 0.060 Uiso 1 1 calc R U . . .
C118 C 0.0865(3) 0.6770(11) 0.3543(3) 0.078(2) Uani 1 1 d . . . . .
H11C H 0.110986 0.649755 0.323685 0.093 Uiso 1 1 calc R U . . .
H11D H 0.042916 0.708804 0.335572 0.093 Uiso 1 1 calc R U . . .
C119 C 0.0820(3) 0.5250(8) 0.3885(4) 0.083(2) Uani 1 1 d . . . . .
H11E H 0.125674 0.489500 0.405666 0.100 Uiso 1 1 calc R U . . .
H11F H 0.062916 0.434657 0.362619 0.100 Uiso 1 1 calc R U . . .
C101 C 0.0420(4) 0.5462(9) 0.4371(4) 0.096(3) Uani 1 1 d . . . . .
H10A H 0.045782 0.445121 0.460655 0.145 Uiso 1 1 calc R U . . .
H10B H -0.002814 0.564364 0.420242 0.145 Uiso 1 1 calc R U . . .
H10C H 0.057918 0.642385 0.460808 0.145 Uiso 1 1 calc R U . . .
C120 C 0.44410(14) 0.6739(4) 0.60470(12) 0.0191(5) Uani 1 1 d . . . . .
C121 C 0.45238(14) 0.6828(4) 0.66861(12) 0.0193(5) Uani 1 1 d . . . . .
C122 C 0.50125(14) 0.5899(4) 0.70021(13) 0.0222(6) Uani 1 1 d . . . . .
H122 H 0.529967 0.530953 0.680988 0.027 Uiso 1 1 calc R U . . .
C123 C 0.50891(15) 0.5816(4) 0.75938(13) 0.0245(6) Uani 1 1 d . . . . .
H123 H 0.542526 0.516647 0.780071 0.029 Uiso 1 1 calc R U . . .
C124 C 0.46742(15) 0.6682(4) 0.78880(13) 0.0241(6) Uani 1 1 d . . . . .
C125 C 0.42014(16) 0.7655(5) 0.75715(14) 0.0289(7) Uani 1 1 d . . . . .
H125 H 0.392586 0.828437 0.776450 0.035 Uiso 1 1 calc R U . . .
C126 C 0.41205(16) 0.7731(4) 0.69793(13) 0.0269(6) Uani 1 1 d . . . . .
H126 H 0.379012 0.839956 0.677298 0.032 Uiso 1 1 calc R U . . .
C127 C 0.47196(16) 0.6502(5) 0.85243(13) 0.0274(6) Uani 1 1 d . . . . .
H12A H 0.457608 0.755102 0.868280 0.033 Uiso 1 1 calc R U . . .
H12B H 0.516977 0.631269 0.870152 0.033 Uiso 1 1 calc R U . . .
C128 C 0.43108(18) 0.5045(4) 0.86751(14) 0.0308(7) Uani 1 1 d . . . . .
H12C H 0.385973 0.526201 0.850705 0.037 Uiso 1 1 calc R U . . .
H12D H 0.444311 0.401123 0.849923 0.037 Uiso 1 1 calc R U . . .
C129 C 0.43599(17) 0.4760(6) 0.93193(13) 0.0343(7) Uani 1 1 d . . . . .
H12E H 0.410631 0.376196 0.938112 0.041 Uiso 1 1 calc R U . . .
H12F H 0.481002 0.452921 0.948710 0.041 Uiso 1 1 calc R U . . .
C102 C 0.4126(2) 0.6247(5) 0.96321(15) 0.0365(8) Uani 1 1 d . . . . .
H10D H 0.416358 0.598284 1.003907 0.055 Uiso 1 1 calc R U . . .
H10E H 0.367897 0.647836 0.947134 0.055 Uiso 1 1 calc R U . . .
H10F H 0.438549 0.723198 0.958582 0.055 Uiso 1 1 calc R U . . .
O21 O 0.44009(9) 0.2899(3) 0.55337(9) 0.0197(4) Uani 1 1 d . . . . .
C21 C 0.34111(15) 0.2485(4) 0.49253(13) 0.0241(6) Uani 1 1 d . . . . .
H21 H 0.297387 0.221724 0.490951 0.029 Uiso 1 1 calc R U . . .
O22 O 0.42092(9) 0.3083(3) 0.43695(9) 0.0205(4) Uani 1 1 d . . . . .
C210 C 0.38044(13) 0.2586(3) 0.54629(14) 0.0185(5) Uani 1 1 d . . . . .
C211 C 0.35242(13) 0.2372(4) 0.59951(12) 0.0195(5) Uani 1 1 d . . . . .
C212 C 0.38859(14) 0.2901(4) 0.65128(13) 0.0230(6) Uani 1 1 d . . . . .
H212 H 0.430801 0.329431 0.651969 0.028 Uiso 1 1 calc R U . . .
C213 C 0.36407(16) 0.2863(4) 0.70141(13) 0.0271(6) Uani 1 1 d . . . . .
H213 H 0.389325 0.325757 0.735727 0.033 Uiso 1 1 calc R U . . .
C214 C 0.30280(14) 0.2253(5) 0.70260(12) 0.0238(5) Uani 1 1 d . . . . .
C215 C 0.26819(15) 0.1660(5) 0.65175(14) 0.0293(7) Uani 1 1 d . . . . .
H215 H 0.227278 0.118811 0.651753 0.035 Uiso 1 1 calc R U . . .
C216 C 0.29164(15) 0.1736(5) 0.60066(14) 0.0279(7) Uani 1 1 d . . . . .
H216 H 0.266089 0.135257 0.566330 0.034 Uiso 1 1 calc R U . . .
C217 C 0.27586(17) 0.2261(6) 0.75742(13) 0.0289(6) Uani 1 1 d . . . . .
H21A H 0.231410 0.184810 0.749073 0.035 Uiso 1 1 calc R U . . .
H21B H 0.274603 0.342836 0.770909 0.035 Uiso 1 1 calc R U . . .
C218 C 0.31279(16) 0.1212(4) 0.80535(14) 0.0263(6) Uani 1 1 d . . . . .
H21C H 0.357906 0.157464 0.812205 0.032 Uiso 1 1 calc R U . . .
H21D H 0.311575 0.002977 0.793019 0.032 Uiso 1 1 calc R U . . .
C219 C 0.2872(2) 0.1330(5) 0.86111(15) 0.0369(8) Uani 1 1 d . . . . .
H21E H 0.287245 0.251518 0.873045 0.044 Uiso 1 1 calc R U . . .
H21F H 0.242532 0.093171 0.854736 0.044 Uiso 1 1 calc R U . . .
C201 C 0.3261(2) 0.0313(6) 0.90876(18) 0.0435(10) Uani 1 1 d . . . . .
H20A H 0.307027 0.040413 0.943310 0.065 Uiso 1 1 calc R U . . .
H20B H 0.369867 0.073954 0.916615 0.065 Uiso 1 1 calc R U . . .
H20C H 0.326484 -0.086014 0.897095 0.065 Uiso 1 1 calc R U . . .
C220 C 0.36324(13) 0.2761(4) 0.44085(12) 0.0194(5) Uani 1 1 d . . . . .
C221 C 0.31625(14) 0.2735(4) 0.38604(13) 0.0210(5) Uani 1 1 d . . . . .
C222 C 0.33281(15) 0.3533(4) 0.33866(13) 0.0243(6) Uani 1 1 d . . . . .
H222 H 0.373745 0.402885 0.341444 0.029 Uiso 1 1 calc R U . . .
C223 C 0.29014(17) 0.3613(4) 0.28727(14) 0.0279(6) Uani 1 1 d . . . . .
H223 H 0.302682 0.416205 0.255571 0.033 Uiso 1 1 calc R U . . .
C224 C 0.22990(16) 0.2913(5) 0.28113(14) 0.0297(7) Uani 1 1 d . . . . .
C225 C 0.21375(16) 0.2095(6) 0.32848(15) 0.0353(8) Uani 1 1 d . . . . .
H225 H 0.172858 0.159498 0.325488 0.042 Uiso 1 1 calc R U . . .
C226 C 0.25617(16) 0.1995(5) 0.37999(14) 0.0300(8) Uani 1 1 d . . . . .
H226 H 0.244071 0.141694 0.411343 0.036 Uiso 1 1 calc R U . . .
C227 C 0.18333(18) 0.3086(5) 0.22579(16) 0.0369(8) Uani 1 1 d . . . . .
H22A H 0.164468 0.197843 0.214781 0.044 Uiso 1 1 calc R U . . .
H22B H 0.206809 0.344977 0.195453 0.044 Uiso 1 1 calc R U . . .
C228 C 0.13001(15) 0.4318(4) 0.22901(14) 0.0266(7) Uani 1 1 d . . . . .
H22C H 0.148681 0.540269 0.243243 0.032 Uiso 1 1 calc R U . . .
H22D H 0.103850 0.390281 0.256662 0.032 Uiso 1 1 calc R U . . .
C229 C 0.08731(14) 0.4582(6) 0.17124(13) 0.0296(6) Uani 1 1 d . . . . .
H22E H 0.113085 0.503156 0.143821 0.036 Uiso 1 1 calc R U . . .
H22F H 0.069447 0.349457 0.156432 0.036 Uiso 1 1 calc R U . . .
C202 C 0.0330(2) 0.5784(6) 0.1757(2) 0.0426(9) Uani 1 1 d . . . . .
H20D H 0.008351 0.598976 0.137554 0.064 Uiso 1 1 calc R U . . .
H20E H 0.050512 0.684097 0.192334 0.064 Uiso 1 1 calc R U . . .
H20F H 0.005187 0.529478 0.200126 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O11 2.377(2) 2_656 ?
Eu1 O11 2.377(2) . ?
Eu1 O21 2.399(2) 2_656 ?
Eu1 O21 2.399(2) . ?
Eu1 O12 2.402(2) . ?
Eu1 O12 2.402(2) 2_656 ?
Eu1 O22 2.403(2) 2_656 ?
Eu1 O22 2.404(2) . ?
Eu1 Cs1 3.9666(4) 1_545 ?
Eu1 Cs1 4.0400(4) . ?
Cs1 O11 3.175(2) 2_656 ?
Cs1 O11 3.175(2) . ?
Cs1 O21 3.223(2) 2_666 ?
Cs1 O21 3.223(2) 1_565 ?
Cs1 O22 3.402(2) 2_666 ?
Cs1 O22 3.402(2) 1_565 ?
Cs1 O12 3.440(2) . ?
Cs1 O12 3.440(2) 2_656 ?
Cs1 C110 3.558(3) 2_656 ?
Cs1 C110 3.558(3) . ?
Cs1 C210 3.746(3) 2_666 ?
Cs1 C210 3.746(3) 1_565 ?
C11 C120 1.402(4) . ?
C11 C110 1.407(4) . ?
C11 H11 0.9500 . ?
O11 C110 1.269(3) . ?
O12 C120 1.272(3) . ?
C110 C111 1.497(4) . ?
C111 C116 1.389(4) . ?
C111 C112 1.393(4) . ?
C112 C113 1.392(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.395(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.381(5) . ?
C114 C117 1.493(5) . ?
C115 C116 1.381(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C118 1.471(9) . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C118 C119 1.475(11) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C119 C101 1.560(11) . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C120 C121 1.500(4) . ?
C121 C122 1.389(4) . ?
C121 C126 1.398(4) . ?
C122 C123 1.389(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.402(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.387(5) . ?
C124 C127 1.506(4) . ?
C125 C126 1.390(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.535(5) . ?
C127 H12A 0.9900 . ?
C127 H12B 0.9900 . ?
C128 C129 1.533(5) . ?
C128 H12C 0.9900 . ?
C128 H12D 0.9900 . ?
C129 C102 1.532(6) . ?
C129 H12E 0.9900 . ?
C129 H12F 0.9900 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
O21 C210 1.277(3) . ?
C21 C210 1.404(4) . ?
C21 C220 1.407(4) . ?
C21 H21 0.9500 . ?
O22 C220 1.274(3) . ?
C210 C211 1.499(4) . ?
C211 C216 1.396(4) . ?
C211 C212 1.400(4) . ?
C212 C213 1.382(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.398(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.386(4) . ?
C214 C217 1.512(4) . ?
C215 C216 1.392(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 C218 1.520(5) . ?
C217 H21A 0.9900 . ?
C217 H21B 0.9900 . ?
C218 C219 1.521(5) . ?
C218 H21C 0.9900 . ?
C218 H21D 0.9900 . ?
C219 C201 1.519(5) . ?
C219 H21E 0.9900 . ?
C219 H21F 0.9900 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C220 C221 1.499(4) . ?
C221 C222 1.392(4) . ?
C221 C226 1.395(4) . ?
C222 C223 1.392(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.385(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.396(5) . ?
C224 C227 1.510(5) . ?
C225 C226 1.392(5) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 C228 1.516(5) . ?
C227 H22A 0.9900 . ?
C227 H22B 0.9900 . ?
C228 C229 1.525(4) . ?
C228 H22C 0.9900 . ?
C228 H22D 0.9900 . ?
C229 C202 1.523(6) . ?
C229 H22E 0.9900 . ?
C229 H22F 0.9900 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Eu1 O11 103.49(11) 2_656 . ?
O11 Eu1 O21 88.55(7) 2_656 2_656 ?
O11 Eu1 O21 138.38(7) . 2_656 ?
O11 Eu1 O21 138.38(7) 2_656 . ?
O11 Eu1 O21 88.55(7) . . ?
O21 Eu1 O21 108.64(11) 2_656 . ?
O11 Eu1 O12 72.14(7) 2_656 . ?
O11 Eu1 O12 69.63(7) . . ?
O21 Eu1 O12 150.42(7) 2_656 . ?
O21 Eu1 O12 75.35(7) . . ?
O11 Eu1 O12 69.63(7) 2_656 2_656 ?
O11 Eu1 O12 72.15(7) . 2_656 ?
O21 Eu1 O12 75.35(7) 2_656 2_656 ?
O21 Eu1 O12 150.42(7) . 2_656 ?
O12 Eu1 O12 116.17(11) . 2_656 ?
O11 Eu1 O22 76.21(7) 2_656 2_656 ?
O11 Eu1 O22 152.09(7) . 2_656 ?
O21 Eu1 O22 69.28(7) 2_656 2_656 ?
O21 Eu1 O22 75.28(7) . 2_656 ?
O12 Eu1 O22 84.16(7) . 2_656 ?
O12 Eu1 O22 130.75(7) 2_656 2_656 ?
O11 Eu1 O22 152.09(7) 2_656 . ?
O11 Eu1 O22 76.20(7) . . ?
O21 Eu1 O22 75.28(7) 2_656 . ?
O21 Eu1 O22 69.29(7) . . ?
O12 Eu1 O22 130.75(7) . . ?
O12 Eu1 O22 84.15(7) 2_656 . ?
O22 Eu1 O22 117.19(11) 2_656 . ?
O11 Eu1 Cs1 128.26(5) 2_656 1_545 ?
O11 Eu1 Cs1 128.25(5) . 1_545 ?
O21 Eu1 Cs1 54.32(5) 2_656 1_545 ?
O21 Eu1 Cs1 54.32(5) . 1_545 ?
O12 Eu1 Cs1 121.92(6) . 1_545 ?
O12 Eu1 Cs1 121.91(6) 2_656 1_545 ?
O22 Eu1 Cs1 58.60(5) 2_656 1_545 ?
O22 Eu1 Cs1 58.60(5) . 1_545 ?
O11 Eu1 Cs1 51.74(5) 2_656 . ?
O11 Eu1 Cs1 51.75(5) . . ?
O21 Eu1 Cs1 125.68(5) 2_656 . ?
O21 Eu1 Cs1 125.68(5) . . ?
O12 Eu1 Cs1 58.08(6) . . ?
O12 Eu1 Cs1 58.09(6) 2_656 . ?
O22 Eu1 Cs1 121.40(5) 2_656 . ?
O22 Eu1 Cs1 121.40(5) . . ?
Cs1 Eu1 Cs1 180.0 1_545 . ?
O11 Cs1 O11 72.02(8) 2_656 . ?
O11 Cs1 O21 115.40(5) 2_656 2_666 ?
O11 Cs1 O21 149.28(5) . 2_666 ?
O11 Cs1 O21 149.28(5) 2_656 1_565 ?
O11 Cs1 O21 115.40(5) . 1_565 ?
O21 Cs1 O21 74.41(7) 2_666 1_565 ?
O11 Cs1 O22 110.40(5) 2_656 2_666 ?
O11 Cs1 O22 160.40(5) . 2_666 ?
O21 Cs1 O22 48.58(5) 2_666 2_666 ?
O21 Cs1 O22 52.47(5) 1_565 2_666 ?
O11 Cs1 O22 160.40(5) 2_656 1_565 ?
O11 Cs1 O22 110.40(5) . 1_565 ?
O21 Cs1 O22 52.47(5) 2_666 1_565 ?
O21 Cs1 O22 48.58(5) 1_565 1_565 ?
O22 Cs1 O22 74.16(7) 2_666 1_565 ?
O11 Cs1 O12 50.16(5) 2_656 . ?
O11 Cs1 O12 48.52(5) . . ?
O21 Cs1 O12 158.95(5) 2_666 . ?
O21 Cs1 O12 110.47(5) 1_565 . ?
O22 Cs1 O12 117.15(5) 2_666 . ?
O22 Cs1 O12 145.96(5) 1_565 . ?
O11 Cs1 O12 48.52(5) 2_656 2_656 ?
O11 Cs1 O12 50.16(5) . 2_656 ?
O21 Cs1 O12 110.47(5) 2_666 2_656 ?
O21 Cs1 O12 158.95(5) 1_565 2_656 ?
O22 Cs1 O12 145.96(5) 2_666 2_656 ?
O22 Cs1 O12 117.15(5) 1_565 2_656 ?
O12 Cs1 O12 72.71(7) . 2_656 ?
O11 Cs1 C110 20.74(6) 2_656 2_656 ?
O11 Cs1 C110 86.92(6) . 2_656 ?
O21 Cs1 C110 95.17(6) 2_666 2_656 ?
O21 Cs1 C110 152.07(6) 1_565 2_656 ?
O22 Cs1 C110 101.12(6) 2_666 2_656 ?
O22 Cs1 C110 141.48(6) 1_565 2_656 ?
O12 Cs1 C110 70.84(6) . 2_656 ?
O12 Cs1 C110 48.97(6) 2_656 2_656 ?
O11 Cs1 C110 86.92(6) 2_656 . ?
O11 Cs1 C110 20.74(6) . . ?
O21 Cs1 C110 152.07(6) 2_666 . ?
O21 Cs1 C110 95.17(6) 1_565 . ?
O22 Cs1 C110 141.48(6) 2_666 . ?
O22 Cs1 C110 101.12(6) 1_565 . ?
O12 Cs1 C110 48.97(6) . . ?
O12 Cs1 C110 70.84(6) 2_656 . ?
C110 Cs1 C110 104.64(9) 2_656 . ?
O11 Cs1 C210 96.84(6) 2_656 2_666 ?
O11 Cs1 C210 151.79(6) . 2_666 ?
O21 Cs1 C210 19.31(5) 2_666 2_666 ?
O21 Cs1 C210 87.64(6) 1_565 2_666 ?
O22 Cs1 C210 47.64(6) 2_666 2_666 ?
O22 Cs1 C210 71.78(6) 1_565 2_666 ?
O12 Cs1 C210 140.65(6) . 2_666 ?
O12 Cs1 C210 102.86(6) 2_656 2_666 ?
C110 Cs1 C210 77.25(6) 2_656 2_666 ?
C110 Cs1 C210 167.58(7) . 2_666 ?
O11 Cs1 C210 151.79(6) 2_656 1_565 ?
O11 Cs1 C210 96.84(6) . 1_565 ?
O21 Cs1 C210 87.64(6) 2_666 1_565 ?
O21 Cs1 C210 19.31(5) 1_565 1_565 ?
O22 Cs1 C210 71.78(6) 2_666 1_565 ?
O22 Cs1 C210 47.64(6) 1_565 1_565 ?
O12 Cs1 C210 102.86(6) . 1_565 ?
O12 Cs1 C210 140.65(6) 2_656 1_565 ?
C110 Cs1 C210 167.58(7) 2_656 1_565 ?
C110 Cs1 C210 77.25(6) . 1_565 ?
C210 Cs1 C210 103.62(9) 2_666 1_565 ?
C120 C11 C110 123.3(3) . . ?
C120 C11 Cs1 77.56(18) . . ?
C110 C11 Cs1 68.75(17) . . ?
C120 C11 H11 118.4 . . ?
C110 C11 H11 118.4 . . ?
Cs1 C11 H11 127.4 . . ?
C110 O11 Eu1 133.42(19) . . ?
C110 O11 Cs1 96.90(18) . . ?
Eu1 O11 Cs1 92.25(6) . . ?
C120 O12 Eu1 131.58(19) . . ?
C120 O12 Cs1 95.14(18) . . ?
Eu1 O12 Cs1 85.56(6) . . ?
O11 C110 C11 123.6(3) . . ?
O11 C110 C111 116.3(3) . . ?
C11 C110 C111 120.1(2) . . ?
O11 C110 Cs1 62.36(16) . . ?
C11 C110 Cs1 89.62(19) . . ?
C111 C110 Cs1 119.96(18) . . ?
C116 C111 C112 118.2(3) . . ?
C116 C111 C110 123.7(3) . . ?
C112 C111 C110 118.1(3) . . ?
C113 C112 C111 120.2(3) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C112 C113 C114 121.5(3) . . ?
C112 C113 H113 119.2 . . ?
C114 C113 H113 119.2 . . ?
C115 C114 C113 117.5(3) . . ?
C115 C114 C117 119.9(3) . . ?
C113 C114 C117 122.6(4) . . ?
C116 C115 C114 121.6(3) . . ?
C116 C115 H115 119.2 . . ?
C114 C115 H115 119.2 . . ?
C115 C116 C111 121.1(3) . . ?
C115 C116 H116 119.4 . . ?
C111 C116 H116 119.4 . . ?
C118 C117 C114 114.1(5) . . ?
C118 C117 H11A 108.7 . . ?
C114 C117 H11A 108.7 . . ?
C118 C117 H11B 108.7 . . ?
C114 C117 H11B 108.7 . . ?
H11A C117 H11B 107.6 . . ?
C117 C118 C119 115.6(5) . . ?
C117 C118 H11C 108.4 . . ?
C119 C118 H11C 108.4 . . ?
C117 C118 H11D 108.4 . . ?
C119 C118 H11D 108.4 . . ?
H11C C118 H11D 107.4 . . ?
C118 C119 C101 114.5(5) . . ?
C118 C119 H11E 108.6 . . ?
C101 C119 H11E 108.6 . . ?
C118 C119 H11F 108.6 . . ?
C101 C119 H11F 108.6 . . ?
H11E C119 H11F 107.6 . . ?
C119 C101 H10A 109.5 . . ?
C119 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C119 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O12 C120 C11 124.7(3) . . ?
O12 C120 C121 116.1(3) . . ?
C11 C120 C121 119.1(3) . . ?
O12 C120 Cs1 65.24(16) . . ?
C11 C120 Cs1 81.15(18) . . ?
C121 C120 Cs1 130.03(18) . . ?
C122 C121 C126 118.4(3) . . ?
C122 C121 C120 117.9(3) . . ?
C126 C121 C120 123.7(3) . . ?
C121 C122 C123 121.2(3) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 H122 119.4 . . ?
C122 C123 C124 120.5(3) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C125 C124 C123 117.9(3) . . ?
C125 C124 C127 120.8(3) . . ?
C123 C124 C127 121.2(3) . . ?
C124 C125 C126 121.7(3) . . ?
C124 C125 H125 119.2 . . ?
C126 C125 H125 119.2 . . ?
C125 C126 C121 120.2(3) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C124 C127 C128 111.5(3) . . ?
C124 C127 H12A 109.3 . . ?
C128 C127 H12A 109.3 . . ?
C124 C127 H12B 109.3 . . ?
C128 C127 H12B 109.3 . . ?
H12A C127 H12B 108.0 . . ?
C129 C128 C127 113.8(3) . . ?
C129 C128 H12C 108.8 . . ?
C127 C128 H12C 108.8 . . ?
C129 C128 H12D 108.8 . . ?
C127 C128 H12D 108.8 . . ?
H12C C128 H12D 107.7 . . ?
C102 C129 C128 113.4(3) . . ?
C102 C129 H12E 108.9 . . ?
C128 C129 H12E 108.9 . . ?
C102 C129 H12F 108.9 . . ?
C128 C129 H12F 108.9 . . ?
H12E C129 H12F 107.7 . . ?
C129 C102 H10D 109.5 . . ?
C129 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C129 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C210 O21 Eu1 130.77(19) . . ?
C210 O21 Cs1 104.14(17) . 1_545 ?
Eu1 O21 Cs1 88.47(6) . 1_545 ?
C210 C21 C220 123.2(3) . . ?
C210 C21 H21 118.4 . . ?
C220 C21 H21 118.4 . . ?
C220 O22 Eu1 129.83(18) . . ?
C220 O22 Cs1 102.48(18) . 1_545 ?
Eu1 O22 Cs1 84.32(6) . 1_545 ?
O21 C210 C21 123.7(3) . . ?
O21 C210 C211 116.3(3) . . ?
C21 C210 C211 120.0(3) . . ?
O21 C210 Cs1 56.55(15) . 1_545 ?
C21 C210 Cs1 91.48(19) . 1_545 ?
C211 C210 Cs1 124.59(18) . 1_545 ?
C216 C211 C212 117.7(3) . . ?
C216 C211 C210 124.4(3) . . ?
C212 C211 C210 117.9(3) . . ?
C213 C212 C211 121.2(3) . . ?
C213 C212 H212 119.4 . . ?
C211 C212 H212 119.4 . . ?
C212 C213 C214 121.3(3) . . ?
C212 C213 H213 119.4 . . ?
C214 C213 H213 119.4 . . ?
C215 C214 C213 117.3(3) . . ?
C215 C214 C217 121.9(3) . . ?
C213 C214 C217 120.7(3) . . ?
C214 C215 C216 121.9(3) . . ?
C214 C215 H215 119.0 . . ?
C216 C215 H215 119.0 . . ?
C215 C216 C211 120.5(3) . . ?
C215 C216 H216 119.8 . . ?
C211 C216 H216 119.8 . . ?
C214 C217 C218 114.8(3) . . ?
C214 C217 H21A 108.6 . . ?
C218 C217 H21A 108.6 . . ?
C214 C217 H21B 108.6 . . ?
C218 C217 H21B 108.6 . . ?
H21A C217 H21B 107.5 . . ?
C217 C218 C219 113.7(3) . . ?
C217 C218 H21C 108.8 . . ?
C219 C218 H21C 108.8 . . ?
C217 C218 H21D 108.8 . . ?
C219 C218 H21D 108.8 . . ?
H21C C218 H21D 107.7 . . ?
C201 C219 C218 112.6(3) . . ?
C201 C219 H21E 109.1 . . ?
C218 C219 H21E 109.1 . . ?
C201 C219 H21F 109.1 . . ?
C218 C219 H21F 109.1 . . ?
H21E C219 H21F 107.8 . . ?
C219 C201 H20A 109.5 . . ?
C219 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C219 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O22 C220 C21 124.6(3) . . ?
O22 C220 C221 116.5(3) . . ?
C21 C220 C221 118.8(3) . . ?
O22 C220 Cs1 58.82(16) . 1_545 ?
C21 C220 Cs1 85.91(18) . 1_545 ?
C221 C220 Cs1 130.69(18) . 1_545 ?
C222 C221 C226 117.9(3) . . ?
C222 C221 C220 118.2(3) . . ?
C226 C221 C220 123.9(3) . . ?
C223 C222 C221 120.8(3) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C224 C223 C222 121.7(3) . . ?
C224 C223 H223 119.1 . . ?
C222 C223 H223 119.1 . . ?
C223 C224 C225 117.3(3) . . ?
C223 C224 C227 120.8(3) . . ?
C225 C224 C227 121.9(3) . . ?
C226 C225 C224 121.5(3) . . ?
C226 C225 H225 119.2 . . ?
C224 C225 H225 119.2 . . ?
C225 C226 C221 120.7(3) . . ?
C225 C226 H226 119.7 . . ?
C221 C226 H226 119.7 . . ?
C224 C227 C228 113.6(3) . . ?
C224 C227 H22A 108.8 . . ?
C228 C227 H22A 108.8 . . ?
C224 C227 H22B 108.8 . . ?
C228 C227 H22B 108.8 . . ?
H22A C227 H22B 107.7 . . ?
C227 C228 C229 112.3(3) . . ?
C227 C228 H22C 109.1 . . ?
C229 C228 H22C 109.1 . . ?
C227 C228 H22D 109.1 . . ?
C229 C228 H22D 109.1 . . ?
H22C C228 H22D 107.9 . . ?
C202 C229 C228 111.5(3) . . ?
C202 C229 H22E 109.3 . . ?
C228 C229 H22E 109.3 . . ?
C202 C229 H22F 109.3 . . ?
C228 C229 H22F 109.3 . . ?
H22E C229 H22F 108.0 . . ?
C229 C202 H20D 109.5 . . ?
C229 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C229 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O11 C110 C11 30.6(5) . . . . ?
Cs1 O11 C110 C11 -69.1(3) . . . . ?
Eu1 O11 C110 C111 -148.6(2) . . . . ?
Cs1 O11 C110 C111 111.7(2) . . . . ?
Eu1 O11 C110 Cs1 99.7(2) . . . . ?
C120 C11 C110 O11 -2.0(5) . . . . ?
Cs1 C11 C110 O11 55.9(3) . . . . ?
C120 C11 C110 C111 177.1(3) . . . . ?
Cs1 C11 C110 C111 -125.0(3) . . . . ?
C120 C11 C110 Cs1 -57.9(3) . . . . ?
O11 C110 C111 C116 -173.9(3) . . . . ?
C11 C110 C111 C116 6.9(5) . . . . ?
Cs1 C110 C111 C116 -102.1(3) . . . . ?
O11 C110 C111 C112 8.0(4) . . . . ?
C11 C110 C111 C112 -171.2(3) . . . . ?
Cs1 C110 C111 C112 79.8(3) . . . . ?
C116 C111 C112 C113 -1.5(5) . . . . ?
C110 C111 C112 C113 176.7(3) . . . . ?
C111 C112 C113 C114 1.2(6) . . . . ?
C112 C113 C114 C115 -0.2(6) . . . . ?
C112 C113 C114 C117 178.5(4) . . . . ?
C113 C114 C115 C116 -0.6(6) . . . . ?
C117 C114 C115 C116 -179.3(4) . . . . ?
C114 C115 C116 C111 0.3(6) . . . . ?
C112 C111 C116 C115 0.7(6) . . . . ?
C110 C111 C116 C115 -177.3(4) . . . . ?
C115 C114 C117 C118 -129.3(5) . . . . ?
C113 C114 C117 C118 52.1(6) . . . . ?
C114 C117 C118 C119 56.3(6) . . . . ?
C117 C118 C119 C101 60.7(7) . . . . ?
Eu1 O12 C120 C11 -30.4(5) . . . . ?
Cs1 O12 C120 C11 58.3(3) . . . . ?
Eu1 O12 C120 C121 147.1(2) . . . . ?
Cs1 O12 C120 C121 -124.2(2) . . . . ?
Eu1 O12 C120 Cs1 -88.6(2) . . . . ?
C110 C11 C120 O12 2.5(6) . . . . ?
Cs1 C11 C120 O12 -51.4(3) . . . . ?
C110 C11 C120 C121 -174.9(3) . . . . ?
Cs1 C11 C120 C121 131.2(3) . . . . ?
C110 C11 C120 Cs1 54.0(3) . . . . ?
O12 C120 C121 C122 -19.8(4) . . . . ?
C11 C120 C121 C122 157.9(3) . . . . ?
Cs1 C120 C121 C122 -98.4(3) . . . . ?
O12 C120 C121 C126 163.1(3) . . . . ?
C11 C120 C121 C126 -19.2(5) . . . . ?
Cs1 C120 C121 C126 84.5(4) . . . . ?
C126 C121 C122 C123 2.2(5) . . . . ?
C120 C121 C122 C123 -175.0(3) . . . . ?
C121 C122 C123 C124 -0.4(5) . . . . ?
C122 C123 C124 C125 -1.9(5) . . . . ?
C122 C123 C124 C127 175.3(3) . . . . ?
C123 C124 C125 C126 2.4(5) . . . . ?
C127 C124 C125 C126 -174.8(3) . . . . ?
C124 C125 C126 C121 -0.6(5) . . . . ?
C122 C121 C126 C125 -1.7(5) . . . . ?
C120 C121 C126 C125 175.4(3) . . . . ?
C125 C124 C127 C128 88.4(4) . . . . ?
C123 C124 C127 C128 -88.7(4) . . . . ?
C124 C127 C128 C129 177.7(3) . . . . ?
C127 C128 C129 C102 62.2(4) . . . . ?
Eu1 O21 C210 C21 34.2(4) . . . . ?
Cs1 O21 C210 C21 -66.2(3) 1_545 . . . ?
Eu1 O21 C210 C211 -144.0(2) . . . . ?
Cs1 O21 C210 C211 115.6(2) 1_545 . . . ?
Eu1 O21 C210 Cs1 100.4(2) . . . 1_545 ?
C220 C21 C210 O21 -1.6(5) . . . . ?
C220 C21 C210 C211 176.5(3) . . . . ?
C220 C21 C210 Cs1 -51.4(3) . . . 1_545 ?
O21 C210 C211 C216 -167.9(3) . . . . ?
C21 C210 C211 C216 13.8(5) . . . . ?
Cs1 C210 C211 C216 -101.9(3) 1_545 . . . ?
O21 C210 C211 C212 14.5(4) . . . . ?
C21 C210 C211 C212 -163.7(3) . . . . ?
Cs1 C210 C211 C212 80.6(3) 1_545 . . . ?
C216 C211 C212 C213 -2.7(5) . . . . ?
C210 C211 C212 C213 175.0(3) . . . . ?
C211 C212 C213 C214 1.7(5) . . . . ?
C212 C213 C214 C215 1.2(5) . . . . ?
C212 C213 C214 C217 -178.3(3) . . . . ?
C213 C214 C215 C216 -3.1(6) . . . . ?
C217 C214 C215 C216 176.5(4) . . . . ?
C214 C215 C216 C211 2.1(6) . . . . ?
C212 C211 C216 C215 0.8(5) . . . . ?
C210 C211 C216 C215 -176.7(3) . . . . ?
C215 C214 C217 C218 118.7(4) . . . . ?
C213 C214 C217 C218 -61.7(5) . . . . ?
C214 C217 C218 C219 176.3(3) . . . . ?
C217 C218 C219 C201 -178.3(4) . . . . ?
Eu1 O22 C220 C21 -34.3(4) . . . . ?
Cs1 O22 C220 C21 58.7(3) 1_545 . . . ?
Eu1 O22 C220 C221 143.6(2) . . . . ?
Cs1 O22 C220 C221 -123.4(2) 1_545 . . . ?
Eu1 O22 C220 Cs1 -93.0(2) . . . 1_545 ?
C210 C21 C220 O22 2.0(5) . . . . ?
C210 C21 C220 C221 -175.9(3) . . . . ?
C210 C21 C220 Cs1 49.1(3) . . . 1_545 ?
O22 C220 C221 C222 -19.2(4) . . . . ?
C21 C220 C221 C222 158.9(3) . . . . ?
Cs1 C220 C221 C222 -89.7(3) 1_545 . . . ?
O22 C220 C221 C226 162.5(3) . . . . ?
C21 C220 C221 C226 -19.4(5) . . . . ?
Cs1 C220 C221 C226 92.0(4) 1_545 . . . ?
C226 C221 C222 C223 1.2(5) . . . . ?
C220 C221 C222 C223 -177.3(3) . . . . ?
C221 C222 C223 C224 0.2(5) . . . . ?
C222 C223 C224 C225 -1.0(5) . . . . ?
C222 C223 C224 C227 177.1(3) . . . . ?
C223 C224 C225 C226 0.5(6) . . . . ?
C227 C224 C225 C226 -177.6(4) . . . . ?
C224 C225 C226 C221 0.9(6) . . . . ?
C222 C221 C226 C225 -1.6(5) . . . . ?
C220 C221 C226 C225 176.7(3) . . . . ?
C223 C224 C227 C228 -105.9(4) . . . . ?
C225 C224 C227 C228 72.1(5) . . . . ?
C224 C227 C228 C229 174.9(3) . . . . ?
C227 C228 C229 C202 178.4(3) . . . . ?

_refine_diff_density_max         1.890
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_mxm267la
_database_code_depnum_ccdc_archive 'CCDC 1846430'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C116 H122 Eu2 O16, 4(C2 H6 O)'
_chemical_formula_sum            'C124 H146 Eu2 O20'
_chemical_formula_weight         2260.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.0498(1)
_cell_length_b                   20.7837(1)
_cell_length_c                   19.1261(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.583(1)
_cell_angle_gamma                90
_cell_volume                     5600.56(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23830
_cell_measurement_theta_min      3.223
_cell_measurement_theta_max      67.142
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0792839
_diffrn_orient_matrix_UB_12      0.0028296
_diffrn_orient_matrix_UB_13      0.0334
_diffrn_orient_matrix_UB_21      -0.0585115
_diffrn_orient_matrix_UB_22      0.0442055
_diffrn_orient_matrix_UB_23      -0.0643531
_diffrn_orient_matrix_UB_31      -0.0472354
_diffrn_orient_matrix_UB_32      -0.0594940
_diffrn_orient_matrix_UB_33      -0.0463221

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    8.475
_shelx_estimated_absorpt_T_min   0.344
_shelx_estimated_absorpt_T_max   0.550
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            61717
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.238
_diffrn_reflns_theta_max         67.296
_diffrn_reflns_theta_full        67.296
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10001
_reflns_number_gt                8766
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0385P)²+2.1500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10001
_refine_ls_number_parameters     697
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Eu1 Eu 0.56820(2) 0.52371(2) 0.10846(2) 0.01962(5) Uani 1 1 d . . . . .
O11 O 0.52152(11) 0.53660(8) 0.21144(9) 0.0256(4) Uani 1 1 d . . . . .
O12 O 0.69322(11) 0.56551(8) 0.20720(9) 0.0251(3) Uani 1 1 d . . . . .
C11 C 0.65675(17) 0.56262(11) 0.31775(14) 0.0242(5) Uani 1 1 d . . . . .
C110 C 0.56256(17) 0.54009(11) 0.28186(13) 0.0241(5) Uani 1 1 d . . . . .
C111 C 0.50534(17) 0.51776(11) 0.32728(13) 0.0242(5) Uani 1 1 d . . . . .
C112 C 0.54004(17) 0.47092(12) 0.38206(14) 0.0261(5) Uani 1 1 d . . . . .
H112 H 0.6026 0.4549 0.3931 0.031 Uiso 1 1 calc R U . . .
C113 C 0.48397(19) 0.44715(12) 0.42111(14) 0.0294(5) Uani 1 1 d . . . . .
C114 C 0.39435(19) 0.47341(12) 0.40605(15) 0.0306(6) Uani 1 1 d . . . . .
H114 H 0.3564 0.4586 0.4333 0.037 Uiso 1 1 calc R U . . .
C115 C 0.35851(18) 0.52097(13) 0.35196(15) 0.0297(5) Uani 1 1 d . . . . .
C116 C 0.41447(18) 0.54228(12) 0.31184(14) 0.0280(5) Uani 1 1 d . . . . .
H116 H 0.3903 0.5737 0.2738 0.034 Uiso 1 1 calc R U . . .
C117 C 0.5189(2) 0.39374(14) 0.47701(16) 0.0370(6) Uani 1 1 d . . . . .
H11A H 0.4930 0.3992 0.5170 0.056 Uiso 1 1 calc R U . . .
H11B H 0.5884 0.3949 0.4983 0.056 Uiso 1 1 calc R U . . .
H11C H 0.4982 0.3523 0.4522 0.056 Uiso 1 1 calc R U . . .
C118 C 0.2611(2) 0.54916(15) 0.33723(18) 0.0404(7) Uani 1 1 d . . . . .
H11D H 0.2482 0.5821 0.2982 0.061 Uiso 0.5 1 calc R U P A 1
H11E H 0.2587 0.5687 0.3832 0.061 Uiso 0.5 1 calc R U P A 1
H11F H 0.2134 0.5150 0.3208 0.061 Uiso 0.5 1 calc R U P A 1
H11G H 0.2441 0.5445 0.3819 0.061 Uiso 0.5 1 calc R U P B 2
H11H H 0.2146 0.5264 0.2954 0.061 Uiso 0.5 1 calc R U P B 2
H11I H 0.2615 0.5949 0.3248 0.061 Uiso 0.5 1 calc R U P B 2
C120 C 0.71475(17) 0.57893(11) 0.27549(13) 0.0231(5) Uani 1 1 d . . . . .
C121 C 0.80429(17) 0.61704(11) 0.30858(13) 0.0244(5) Uani 1 1 d . . . . .
H21 H 0.856(2) 0.4197(14) 0.2071(16) 0.030(7) Uiso 1 1 d . . . . .
C122 C 0.87748(17) 0.60490(12) 0.28181(13) 0.0248(5) Uani 1 1 d . . . . .
H122 H 0.8718 0.5706 0.2476 0.030 Uiso 1 1 calc R U . . .
C123 C 0.95901(17) 0.64266(12) 0.30480(14) 0.0272(5) Uani 1 1 d . . . . .
C124 C 0.96437(18) 0.69364(12) 0.35361(15) 0.0292(5) Uani 1 1 d . . . . .
H124 H 1.0195 0.7200 0.3690 0.035 Uiso 1 1 calc R U . . .
C125 C 0.89200(18) 0.70714(12) 0.38039(14) 0.0286(5) Uani 1 1 d . . . . .
C126 C 0.81147(18) 0.66801(12) 0.35774(13) 0.0264(5) Uani 1 1 d . . . . .
H126 H 0.7613 0.6761 0.3759 0.032 Uiso 1 1 calc R U . . .
C127 C 1.04008(19) 0.62781(14) 0.27846(17) 0.0355(6) Uani 1 1 d . . . . .
H12A H 1.0741 0.6676 0.2766 0.053 Uiso 1 1 calc R U . . .
H12B H 1.0153 0.6086 0.2285 0.053 Uiso 1 1 calc R U . . .
H12C H 1.0837 0.5975 0.3131 0.053 Uiso 1 1 calc R U . . .
C128 C 0.8995(2) 0.76305(14) 0.43218(17) 0.0396(7) Uani 1 1 d . . . . .
H12D H 0.9519 0.7556 0.4794 0.059 Uiso 1 1 calc R U . . .
H12E H 0.8400 0.7674 0.4419 0.059 Uiso 1 1 calc R U . . .
H12F H 0.9115 0.8026 0.4090 0.059 Uiso 1 1 calc R U . . .
O13 O 0.64698(13) 0.60896(9) 0.42871(10) 0.0331(4) Uani 1 1 d . . . . .
C130 C 0.69068(18) 0.57325(12) 0.40043(14) 0.0281(5) Uani 1 1 d . . . . .
C131 C 0.77652(19) 0.53857(13) 0.45004(14) 0.0304(6) Uani 1 1 d . . . . .
C132 C 0.80523(18) 0.48017(13) 0.42848(14) 0.0297(5) Uani 1 1 d . . . . .
H132 H 0.7732 0.4641 0.3795 0.036 Uiso 1 1 calc R U . . .
C133 C 0.87973(19) 0.44531(14) 0.47740(15) 0.0344(6) Uani 1 1 d . . . . .
C134 C 0.9278(2) 0.47107(14) 0.54790(16) 0.0378(6) Uani 1 1 d . . . . .
H134 H 0.9799 0.4480 0.5814 0.045 Uiso 1 1 calc R U . . .
C135 C 0.9022(2) 0.52939(15) 0.57072(15) 0.0383(7) Uani 1 1 d . . . . .
C136 C 0.8248(2) 0.56252(14) 0.52171(15) 0.0344(6) Uani 1 1 d . . . . .
H136 H 0.8048 0.6017 0.5371 0.041 Uiso 1 1 calc R U . . .
C137 C 0.9073(2) 0.38017(15) 0.45670(17) 0.0417(7) Uani 1 1 d . . . . .
H13A H 0.9761 0.3789 0.4680 0.063 Uiso 1 1 calc R U . . .
H13B H 0.8744 0.3726 0.4032 0.063 Uiso 1 1 calc R U . . .
H13C H 0.8894 0.3468 0.4854 0.063 Uiso 1 1 calc R U . . .
C138 C 0.9554(3) 0.55524(18) 0.64778(17) 0.0528(9) Uani 1 1 d . . . . .
H13D H 0.9269 0.5960 0.6548 0.079 Uiso 0.5 1 calc R U P C 1
H13E H 1.0219 0.5624 0.6534 0.079 Uiso 0.5 1 calc R U P C 1
H13F H 0.9521 0.5241 0.6853 0.079 Uiso 0.5 1 calc R U P C 1
H13G H 1.0191 0.5363 0.6667 0.079 Uiso 0.5 1 calc R U P D 2
H13H H 0.9212 0.5441 0.6812 0.079 Uiso 0.5 1 calc R U P D 2
H13I H 0.9606 0.6021 0.6455 0.079 Uiso 0.5 1 calc R U P D 2
O21 O 0.69817(12) 0.49453(8) 0.07334(9) 0.0269(4) Uani 1 1 d . . . . .
O22 O 0.63037(12) 0.42806(8) 0.17126(10) 0.0288(4) Uani 1 1 d . . . . .
C21 C 0.79021(18) 0.43371(12) 0.17782(15) 0.0290(5) Uani 1 1 d . . . . .
C210 C 0.77955(18) 0.47438(11) 0.11833(14) 0.0257(5) Uani 1 1 d . . . . .
C211 C 0.86582(18) 0.49740(13) 0.10424(14) 0.0277(5) Uani 1 1 d . . . . .
C212 C 0.95189(19) 0.46348(13) 0.13056(15) 0.0317(6) Uani 1 1 d . . . . .
H212 H 0.9549 0.4238 0.1560 0.038 Uiso 1 1 calc R U . . .
C213 C 1.0330(2) 0.48696(14) 0.12012(16) 0.0356(6) Uani 1 1 d . . . . .
C214 C 1.0265(2) 0.54466(14) 0.08274(17) 0.0372(6) Uani 1 1 d . . . . .
H214 H 1.0815 0.5611 0.0754 0.045 Uiso 1 1 calc R U . . .
C215 C 0.9424(2) 0.57955(13) 0.05540(15) 0.0339(6) Uani 1 1 d . . . . .
C216 C 0.86207(19) 0.55480(13) 0.06671(15) 0.0313(6) Uani 1 1 d . . . . .
H216 H 0.8039 0.5778 0.0483 0.038 Uiso 1 1 calc R U . . .
C217 C 1.1256(2) 0.45045(17) 0.14924(19) 0.0469(7) Uani 1 1 d . . . . .
H21A H 1.1500 0.4438 0.1086 0.070 Uiso 1 1 calc R U . . .
H21B H 1.1150 0.4087 0.1688 0.070 Uiso 1 1 calc R U . . .
H21C H 1.1718 0.4752 0.1893 0.070 Uiso 1 1 calc R U . . .
C218 C 0.9404(2) 0.64242(15) 0.01623(19) 0.0445(7) Uani 1 1 d . . . . .
H21D H 0.8744 0.6563 -0.0082 0.067 Uiso 1 1 calc R U . . .
H21E H 0.9703 0.6370 -0.0214 0.067 Uiso 1 1 calc R U . . .
H21F H 0.9751 0.6749 0.0527 0.067 Uiso 1 1 calc R U . . .
C220 C 0.71478(18) 0.40648(12) 0.19567(14) 0.0276(5) Uani 1 1 d . . . . .
C221 C 0.73324(18) 0.34864(12) 0.24456(14) 0.0285(5) Uani 1 1 d . . . . .
C222 C 0.66427(19) 0.32775(12) 0.27241(14) 0.0298(5) Uani 1 1 d . . . . .
H222 H 0.6078 0.3521 0.2627 0.036 Uiso 1 1 calc R U . . .
C223 C 0.67741(19) 0.27140(12) 0.31450(14) 0.0304(6) Uani 1 1 d . . . . .
C224 C 0.7600(2) 0.23608(12) 0.32776(14) 0.0308(6) Uani 1 1 d . . . . .
H224 H 0.7683 0.1971 0.3552 0.037 Uiso 1 1 calc R U . . .
C225 C 0.83107(19) 0.25638(12) 0.30173(14) 0.0299(5) Uani 1 1 d . . . . .
C226 C 0.81655(19) 0.31226(12) 0.25984(14) 0.0296(5) Uani 1 1 d . . . . .
H226 H 0.8639 0.3263 0.2410 0.036 Uiso 1 1 calc R U . . .
C227 C 0.6013(2) 0.24925(14) 0.34360(17) 0.0393(7) Uani 1 1 d . . . . .
H22A H 0.6007 0.2774 0.3845 0.059 Uiso 1 1 calc R U . . .
H22B H 0.6146 0.2050 0.3620 0.059 Uiso 1 1 calc R U . . .
H22C H 0.5394 0.2509 0.3032 0.059 Uiso 1 1 calc R U . . .
C228 C 0.9213(2) 0.21833(14) 0.31693(17) 0.0381(6) Uani 1 1 d . . . . .
H22D H 0.9303 0.1894 0.3593 0.057 Uiso 0.5 1 calc R U P . .
H22E H 0.9753 0.2479 0.3287 0.057 Uiso 0.5 1 calc R U P . .
H22F H 0.9170 0.1930 0.2726 0.057 Uiso 0.5 1 calc R U P . .
H22G H 0.9544 0.2335 0.2841 0.057 Uiso 0.5 1 calc R U P E 2
H22H H 0.9059 0.1726 0.3073 0.057 Uiso 0.5 1 calc R U P E 2
H22I H 0.9623 0.2241 0.3692 0.057 Uiso 0.5 1 calc R U P E 2
O31 O 0.46524(12) 0.44641(8) 0.03173(9) 0.0249(3) Uani 1 1 d . . . . .
O32 O 0.39638(12) 0.37676(8) -0.05690(9) 0.0276(4) Uani 1 1 d . . . . .
C310 C 0.41687(16) 0.39467(11) 0.00933(13) 0.0234(5) Uani 1 1 d . . . . .
C311 C 0.38121(17) 0.35728(11) 0.06068(14) 0.0248(5) Uani 1 1 d . . . . .
C312 C 0.39304(18) 0.37935(12) 0.13192(14) 0.0278(5) Uani 1 1 d . . . . .
H312 H 0.4274 0.4179 0.1497 0.033 Uiso 1 1 calc R U . . .
C313 C 0.35503(18) 0.34551(13) 0.17725(15) 0.0313(6) Uani 1 1 d . . . . .
C314 C 0.30592(18) 0.28842(12) 0.15006(15) 0.0297(5) Uani 1 1 d . . . . .
H314 H 0.2800 0.2648 0.1809 0.036 Uiso 1 1 calc R U . . .
C315 C 0.29399(17) 0.26540(12) 0.07961(15) 0.0284(5) Uani 1 1 d . . . . .
C316 C 0.33180(18) 0.30025(12) 0.03461(14) 0.0273(5) Uani 1 1 d . . . . .
H316 H 0.3240 0.2852 -0.0141 0.033 Uiso 1 1 calc R U . . .
C317 C 0.3670(2) 0.36954(15) 0.25452(17) 0.0430(7) Uani 1 1 d . . . . .
H31A H 0.3063 0.3664 0.2625 0.065 Uiso 1 1 calc R U . . .
H31B H 0.3879 0.4145 0.2594 0.065 Uiso 1 1 calc R U . . .
H31C H 0.4146 0.3433 0.2918 0.065 Uiso 1 1 calc R U . . .
C318 C 0.2417(2) 0.20303(13) 0.05234(17) 0.0413(7) Uani 1 1 d . . . . .
H31D H 0.1864 0.2006 0.0681 0.062 Uiso 1 1 calc R U . . .
H31E H 0.2841 0.1667 0.0735 0.062 Uiso 1 1 calc R U . . .
H31F H 0.2205 0.2013 -0.0023 0.062 Uiso 1 1 calc R U . . .
O1 O 0.40856(13) 0.56986(9) 0.05816(10) 0.0344(4) Uani 1 1 d D . . . .
H1 H 0.369(2) 0.5504(16) 0.0217(14) 0.052(10) Uiso 1 1 d D . . . .
C2 C 0.3572(2) 0.61128(14) 0.08841(17) 0.0398(7) Uani 1 1 d . . . . .
H2A H 0.3302 0.6472 0.0533 0.048 Uiso 1 1 calc R U . . .
H2B H 0.4004 0.6297 0.1359 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2787(3) 0.5753(2) 0.1022(2) 0.0704(12) Uani 1 1 d . . . . .
H3A H 0.2486 0.6031 0.1289 0.106 Uiso 1 1 calc R U . . .
H3B H 0.3047 0.5370 0.1325 0.106 Uiso 1 1 calc R U . . .
H3C H 0.2314 0.5622 0.0544 0.106 Uiso 1 1 calc R U . . .
O4 O 0.3282(15) 0.6946(7) 0.2415(12) 0.086(2) Uani 0.562(9) 1 d D . P F 1
H4 H 0.3870 0.6922 0.2642 0.128 Uiso 0.562(9) 1 calc R U P F 1
C5 C 0.3072(7) 0.7501(5) 0.1949(6) 0.072(3) Uani 0.562(9) 1 d D . P F 1
H5A H 0.3521 0.7528 0.1677 0.087 Uiso 0.562(9) 1 calc R U P F 1
H5B H 0.3152 0.7891 0.2262 0.087 Uiso 0.562(9) 1 calc R U P F 1
C6 C 0.2071(7) 0.7475(5) 0.1397(5) 0.093(3) Uani 0.562(9) 1 d D U P F 1
H6A H 0.1958 0.7845 0.1059 0.140 Uiso 0.562(9) 1 calc R U P F 1
H6B H 0.1624 0.7488 0.1666 0.140 Uiso 0.562(9) 1 calc R U P F 1
H6C H 0.1979 0.7076 0.1107 0.140 Uiso 0.562(9) 1 calc R U P F 1
O4' O 0.336(2) 0.7094(11) 0.2450(15) 0.086(2) Uani 0.438(9) 1 d D . P F 2
H4' H 0.3869 0.7011 0.2801 0.128 Uiso 0.438(9) 1 calc R U P F 2
C5' C 0.3417(10) 0.7721(7) 0.2165(7) 0.072(3) Uani 0.438(9) 1 d D . P F 2
H5'A H 0.4056 0.7787 0.2139 0.087 Uiso 0.438(9) 1 calc R U P F 2
H5'B H 0.3319 0.8049 0.2507 0.087 Uiso 0.438(9) 1 calc R U P F 2
C6' C 0.2679(10) 0.7805(7) 0.1399(6) 0.093(3) Uani 0.438(9) 1 d D . P F 2
H6'A H 0.2882 0.7578 0.1032 0.140 Uiso 0.438(9) 1 calc R U P F 2
H6'B H 0.2603 0.8264 0.1274 0.140 Uiso 0.438(9) 1 calc R U P F 2
H6'C H 0.2073 0.7628 0.1393 0.140 Uiso 0.438(9) 1 calc R U P F 2
O7 O 0.5123(2) 0.70120(12) 0.34917(15) 0.0639(7) Uani 1 1 d D . . . .
H7 H 0.550(3) 0.6709(16) 0.368(2) 0.084(15) Uiso 1 1 d D . . . .
C8 C 0.5256(3) 0.75106(17) 0.4023(2) 0.0580(9) Uani 1 1 d . . . . .
H8A H 0.5103 0.7344 0.4452 0.070 Uiso 1 1 calc R U . . .
H8B H 0.4809 0.7865 0.3794 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6239(3) 0.77709(19) 0.4300(2) 0.0646(10) Uani 1 1 d . . . . .
H9A H 0.6270 0.8143 0.4624 0.097 Uiso 1 1 calc R U . . .
H9B H 0.6416 0.7904 0.3876 0.097 Uiso 1 1 calc R U . . .
H9C H 0.6678 0.7438 0.4585 0.097 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O12 2.3159(16) . ?
Eu1 O11 2.3275(16) . ?
Eu1 O22 2.3410(17) . ?
Eu1 O31 2.3530(16) . ?
Eu1 O21 2.3598(17) . ?
Eu1 O32 2.4302(16) 3_665 ?
Eu1 O1 2.4479(18) . ?
Eu1 O31 2.6229(16) 3_665 ?
Eu1 C310 2.891(2) 3_665 ?
Eu1 Eu1 4.0509(3) 3_665 ?
O11 C110 1.271(3) . ?
O12 C120 1.261(3) . ?
C11 C110 1.420(3) . ?
C11 C120 1.424(4) . ?
C11 C130 1.498(4) . ?
C110 C111 1.496(3) . ?
C111 C112 1.390(4) . ?
C111 C116 1.391(4) . ?
C112 C113 1.399(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.388(4) . ?
C113 C117 1.502(4) . ?
C114 C115 1.395(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.396(4) . ?
C115 C118 1.510(4) . ?
C116 H116 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C120 C121 1.498(3) . ?
C121 C122 1.391(4) . ?
C121 C126 1.395(4) . ?
C122 C123 1.391(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.396(4) . ?
C123 C127 1.507(4) . ?
C124 C125 1.385(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.396(4) . ?
C125 C128 1.505(4) . ?
C126 H126 0.9500 . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
O13 C130 1.235(3) . ?
C130 C131 1.492(4) . ?
C131 C136 1.398(4) . ?
C131 C132 1.398(4) . ?
C132 C133 1.386(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.394(4) . ?
C133 C137 1.509(4) . ?
C134 C135 1.388(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.393(4) . ?
C135 C138 1.508(4) . ?
C136 H136 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
O21 C210 1.294(3) . ?
O22 C220 1.271(3) . ?
C21 C210 1.381(4) . ?
C21 C220 1.414(4) . ?
C21 H21 0.99(3) . ?
C210 C211 1.494(4) . ?
C211 C216 1.383(4) . ?
C211 C212 1.403(4) . ?
C212 C213 1.393(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.382(4) . ?
C213 C217 1.511(4) . ?
C214 C215 1.392(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.398(4) . ?
C215 C218 1.501(4) . ?
C216 H216 0.9500 . ?
C217 H21A 0.9800 . ?
C217 H21B 0.9800 . ?
C217 H21C 0.9800 . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
C218 H21F 0.9800 . ?
C220 C221 1.488(3) . ?
C221 C222 1.392(4) . ?
C221 C226 1.404(4) . ?
C222 C223 1.395(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.388(4) . ?
C223 C227 1.510(4) . ?
C224 C225 1.395(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.384(4) . ?
C225 C228 1.509(4) . ?
C226 H226 0.9500 . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 H22C 0.9800 . ?
C228 H22D 0.9800 . ?
C228 H22E 0.9800 . ?
C228 H22F 0.9800 . ?
C228 H22G 0.9800 . ?
C228 H22H 0.9800 . ?
C228 H22I 0.9800 . ?
O31 C310 1.285(3) . ?
O31 Eu1 2.6229(16) 3_665 ?
O32 C310 1.251(3) . ?
O32 Eu1 2.4301(16) 3_665 ?
C310 C311 1.492(3) . ?
C310 Eu1 2.891(2) 3_665 ?
C311 C312 1.389(4) . ?
C311 C316 1.395(3) . ?
C312 C313 1.386(4) . ?
C312 H312 0.9500 . ?
C313 C314 1.398(4) . ?
C313 C317 1.510(4) . ?
C314 C315 1.381(4) . ?
C314 H314 0.9500 . ?
C315 C316 1.391(4) . ?
C315 C318 1.511(4) . ?
C316 H316 0.9500 . ?
C317 H31A 0.9800 . ?
C317 H31B 0.9800 . ?
C317 H31C 0.9800 . ?
C318 H31D 0.9800 . ?
C318 H31E 0.9800 . ?
C318 H31F 0.9800 . ?
O1 C2 1.410(3) . ?
O1 H1 0.842(10) . ?
C2 C3 1.498(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C5 1.424(5) . ?
O4 H4 0.8400 . ?
C5 C6 1.506(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O4' C5' 1.427(5) . ?
O4' H4' 0.8400 . ?
C5' C6' 1.505(5) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
O7 C8 1.416(4) . ?
O7 H7 0.838(10) . ?
C8 C9 1.486(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Eu1 O11 70.56(6) . . ?
O12 Eu1 O22 80.59(6) . . ?
O11 Eu1 O22 81.29(6) . . ?
O12 Eu1 O31 158.88(6) . . ?
O11 Eu1 O31 106.13(6) . . ?
O22 Eu1 O31 78.28(6) . . ?
O12 Eu1 O21 79.13(6) . . ?
O11 Eu1 O21 142.88(6) . . ?
O22 Eu1 O21 72.90(6) . . ?
O31 Eu1 O21 94.41(6) . . ?
O12 Eu1 O32 77.31(6) . 3_665 ?
O11 Eu1 O32 114.83(6) . 3_665 ?
O22 Eu1 O32 145.69(6) . 3_665 ?
O31 Eu1 O32 121.23(6) . 3_665 ?
O21 Eu1 O32 77.36(6) . 3_665 ?
O12 Eu1 O1 125.26(6) . . ?
O11 Eu1 O1 74.99(6) . . ?
O22 Eu1 O1 133.98(6) . . ?
O31 Eu1 O1 71.48(6) . . ?
O21 Eu1 O1 141.82(6) . . ?
O32 Eu1 O1 80.33(6) 3_665 . ?
O12 Eu1 O31 123.62(5) . 3_665 ?
O11 Eu1 O31 146.23(6) . 3_665 ?
O22 Eu1 O31 128.61(6) . 3_665 ?
O31 Eu1 O31 71.13(6) . 3_665 ?
O21 Eu1 O31 69.53(6) . 3_665 ?
O32 Eu1 O31 51.26(5) 3_665 3_665 ?
O1 Eu1 O31 72.32(6) . 3_665 ?
O12 Eu1 C310 98.73(6) . 3_665 ?
O11 Eu1 C310 136.15(6) . 3_665 ?
O22 Eu1 C310 140.49(6) . 3_665 ?
O31 Eu1 C310 97.42(6) . 3_665 ?
O21 Eu1 C310 68.27(6) . 3_665 ?
O32 Eu1 C310 25.33(6) 3_665 3_665 ?
O1 Eu1 C310 78.36(7) . 3_665 ?
O31 Eu1 C310 26.37(6) 3_665 3_665 ?
O12 Eu1 Eu1 154.20(4) . 3_665 ?
O11 Eu1 Eu1 134.40(4) . 3_665 ?
O22 Eu1 Eu1 106.62(4) . 3_665 ?
O31 Eu1 Eu1 37.78(4) . 3_665 ?
O21 Eu1 Eu1 79.53(4) . 3_665 ?
O32 Eu1 Eu1 84.03(4) 3_665 3_665 ?
O1 Eu1 Eu1 67.60(4) . 3_665 ?
O31 Eu1 Eu1 33.34(3) 3_665 3_665 ?
C310 Eu1 Eu1 59.67(5) 3_665 3_665 ?
C110 O11 Eu1 136.42(15) . . ?
C120 O12 Eu1 140.05(15) . . ?
C110 C11 C120 120.8(2) . . ?
C110 C11 C130 118.1(2) . . ?
C120 C11 C130 121.0(2) . . ?
O11 C110 C11 124.2(2) . . ?
O11 C110 C111 115.7(2) . . ?
C11 C110 C111 120.2(2) . . ?
C112 C111 C116 119.8(2) . . ?
C112 C111 C110 121.0(2) . . ?
C116 C111 C110 119.1(2) . . ?
C111 C112 C113 120.8(2) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C114 C113 C112 118.3(2) . . ?
C114 C113 C117 120.7(2) . . ?
C112 C113 C117 121.0(2) . . ?
C113 C114 C115 121.8(2) . . ?
C113 C114 H114 119.1 . . ?
C115 C114 H114 119.1 . . ?
C114 C115 C116 118.8(2) . . ?
C114 C115 C118 120.7(2) . . ?
C116 C115 C118 120.5(3) . . ?
C111 C116 C115 120.4(2) . . ?
C111 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C113 C117 H11A 109.5 . . ?
C113 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C113 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C115 C118 H11D 109.5 . . ?
C115 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C115 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C115 C118 H11G 109.5 . . ?
C115 C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C115 C118 H11I 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
O12 C120 C11 123.3(2) . . ?
O12 C120 C121 114.8(2) . . ?
C11 C120 C121 121.7(2) . . ?
C122 C121 C126 120.1(2) . . ?
C122 C121 C120 117.4(2) . . ?
C126 C121 C120 122.1(2) . . ?
C123 C122 C121 120.4(2) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C122 C123 C124 118.5(2) . . ?
C122 C123 C127 120.4(2) . . ?
C124 C123 C127 121.1(2) . . ?
C125 C124 C123 122.2(2) . . ?
C125 C124 H124 118.9 . . ?
C123 C124 H124 118.9 . . ?
C124 C125 C126 118.5(2) . . ?
C124 C125 C128 120.9(2) . . ?
C126 C125 C128 120.7(2) . . ?
C121 C126 C125 120.3(2) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C123 C127 H12A 109.5 . . ?
C123 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C123 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C125 C128 H12D 109.5 . . ?
C125 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C125 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
O13 C130 C131 119.1(2) . . ?
O13 C130 C11 121.0(2) . . ?
C131 C130 C11 119.8(2) . . ?
C136 C131 C132 119.4(3) . . ?
C136 C131 C130 119.1(3) . . ?
C132 C131 C130 121.3(2) . . ?
C133 C132 C131 121.0(2) . . ?
C133 C132 H132 119.5 . . ?
C131 C132 H132 119.5 . . ?
C132 C133 C134 118.3(3) . . ?
C132 C133 C137 121.6(3) . . ?
C134 C133 C137 120.1(3) . . ?
C135 C134 C133 122.2(3) . . ?
C135 C134 H134 118.9 . . ?
C133 C134 H134 118.9 . . ?
C134 C135 C136 118.6(3) . . ?
C134 C135 C138 120.5(3) . . ?
C136 C135 C138 120.9(3) . . ?
C135 C136 C131 120.5(3) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C133 C137 H13A 109.5 . . ?
C133 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C133 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C135 C138 H13D 109.5 . . ?
C135 C138 H13E 109.5 . . ?
H13D C138 H13E 109.5 . . ?
C135 C138 H13F 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C135 C138 H13G 109.5 . . ?
C135 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C135 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C210 O21 Eu1 125.41(15) . . ?
C220 O22 Eu1 130.96(16) . . ?
C210 C21 C220 125.0(2) . . ?
C210 C21 H21 116.7(17) . . ?
C220 C21 H21 118.1(17) . . ?
O21 C210 C21 123.7(2) . . ?
O21 C210 C211 117.1(2) . . ?
C21 C210 C211 119.2(2) . . ?
C216 C211 C212 118.9(2) . . ?
C216 C211 C210 119.4(2) . . ?
C212 C211 C210 121.7(2) . . ?
C213 C212 C211 121.2(3) . . ?
C213 C212 H212 119.4 . . ?
C211 C212 H212 119.4 . . ?
C214 C213 C212 118.2(3) . . ?
C214 C213 C217 121.0(3) . . ?
C212 C213 C217 120.8(3) . . ?
C213 C214 C215 122.4(3) . . ?
C213 C214 H214 118.8 . . ?
C215 C214 H214 118.8 . . ?
C214 C215 C216 118.2(3) . . ?
C214 C215 C218 119.8(3) . . ?
C216 C215 C218 122.1(3) . . ?
C211 C216 C215 121.2(2) . . ?
C211 C216 H216 119.4 . . ?
C215 C216 H216 119.4 . . ?
C213 C217 H21A 109.5 . . ?
C213 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
C213 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
C215 C218 H21D 109.5 . . ?
C215 C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
C215 C218 H21F 109.5 . . ?
H21D C218 H21F 109.5 . . ?
H21E C218 H21F 109.5 . . ?
O22 C220 C21 123.6(2) . . ?
O22 C220 C221 117.2(2) . . ?
C21 C220 C221 119.1(2) . . ?
C222 C221 C226 118.9(2) . . ?
C222 C221 C220 119.5(2) . . ?
C226 C221 C220 121.4(2) . . ?
C221 C222 C223 120.6(2) . . ?
C221 C222 H222 119.7 . . ?
C223 C222 H222 119.7 . . ?
C224 C223 C222 119.1(2) . . ?
C224 C223 C227 121.2(2) . . ?
C222 C223 C227 119.8(2) . . ?
C223 C224 C225 121.7(2) . . ?
C223 C224 H224 119.2 . . ?
C225 C224 H224 119.2 . . ?
C226 C225 C224 118.4(2) . . ?
C226 C225 C228 120.0(2) . . ?
C224 C225 C228 121.6(2) . . ?
C225 C226 C221 121.3(2) . . ?
C225 C226 H226 119.3 . . ?
C221 C226 H226 119.3 . . ?
C223 C227 H22A 109.5 . . ?
C223 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C223 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
C225 C228 H22D 109.5 . . ?
C225 C228 H22E 109.5 . . ?
H22D C228 H22E 109.5 . . ?
C225 C228 H22F 109.5 . . ?
H22D C228 H22F 109.5 . . ?
H22E C228 H22F 109.5 . . ?
C225 C228 H22G 109.5 . . ?
H22D C228 H22G 140.7 . . ?
H22E C228 H22G 51.5 . . ?
H22F C228 H22G 60.9 . . ?
C225 C228 H22H 109.5 . . ?
H22D C228 H22H 60.9 . . ?
H22E C228 H22H 140.7 . . ?
H22F C228 H22H 51.5 . . ?
H22G C228 H22H 109.5 . . ?
C225 C228 H22I 109.5 . . ?
H22D C228 H22I 51.5 . . ?
H22E C228 H22I 60.9 . . ?
H22F C228 H22I 140.7 . . ?
H22G C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
C310 O31 Eu1 162.02(15) . . ?
C310 O31 Eu1 88.55(14) . 3_665 ?
Eu1 O31 Eu1 108.87(6) . 3_665 ?
C310 O32 Eu1 98.43(14) . 3_665 ?
O32 C310 O31 119.7(2) . . ?
O32 C310 C311 119.6(2) . . ?
O31 C310 C311 120.6(2) . . ?
O32 C310 Eu1 56.24(12) . 3_665 ?
O31 C310 Eu1 65.08(12) . 3_665 ?
C311 C310 Eu1 164.31(16) . 3_665 ?
C312 C311 C316 120.0(2) . . ?
C312 C311 C310 121.5(2) . . ?
C316 C311 C310 118.5(2) . . ?
C313 C312 C311 120.5(2) . . ?
C313 C312 H312 119.8 . . ?
C311 C312 H312 119.8 . . ?
C312 C313 C314 118.6(2) . . ?
C312 C313 C317 120.7(2) . . ?
C314 C313 C317 120.7(2) . . ?
C315 C314 C313 121.8(2) . . ?
C315 C314 H314 119.1 . . ?
C313 C314 H314 119.1 . . ?
C314 C315 C316 118.8(2) . . ?
C314 C315 C318 120.5(2) . . ?
C316 C315 C318 120.7(2) . . ?
C315 C316 C311 120.3(2) . . ?
C315 C316 H316 119.9 . . ?
C311 C316 H316 119.9 . . ?
C313 C317 H31A 109.5 . . ?
C313 C317 H31B 109.5 . . ?
H31A C317 H31B 109.5 . . ?
C313 C317 H31C 109.5 . . ?
H31A C317 H31C 109.5 . . ?
H31B C317 H31C 109.5 . . ?
C315 C318 H31D 109.5 . . ?
C315 C318 H31E 109.5 . . ?
H31D C318 H31E 109.5 . . ?
C315 C318 H31F 109.5 . . ?
H31D C318 H31F 109.5 . . ?
H31E C318 H31F 109.5 . . ?
C2 O1 Eu1 133.00(17) . . ?
C2 O1 H1 108(3) . . ?
Eu1 O1 H1 116(3) . . ?
O1 C2 C3 110.4(3) . . ?
O1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 O4 H4 109.5 . . ?
O4 C5 C6 110.9(5) . . ?
O4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5' O4' H4' 109.5 . . ?
O4' C5' C6' 110.8(5) . . ?
O4' C5' H5'A 109.5 . . ?
C6' C5' H5'A 109.5 . . ?
O4' C5' H5'B 109.5 . . ?
C6' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 108.1 . . ?
C5' C6' H6'A 109.5 . . ?
C5' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C5' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C8 O7 H7 109(3) . . ?
O7 C8 C9 113.3(3) . . ?
O7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
O7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O11 C110 C11 27.3(4) . . . . ?
Eu1 O11 C110 C111 -152.00(17) . . . . ?
C120 C11 C110 O11 -4.5(4) . . . . ?
C130 C11 C110 O11 171.1(2) . . . . ?
C120 C11 C110 C111 174.7(2) . . . . ?
C130 C11 C110 C111 -9.7(3) . . . . ?
O11 C110 C111 C112 125.6(2) . . . . ?
C11 C110 C111 C112 -53.7(3) . . . . ?
O11 C110 C111 C116 -51.5(3) . . . . ?
C11 C110 C111 C116 129.2(2) . . . . ?
C116 C111 C112 C113 1.2(4) . . . . ?
C110 C111 C112 C113 -175.8(2) . . . . ?
C111 C112 C113 C114 -2.7(4) . . . . ?
C111 C112 C113 C117 176.3(2) . . . . ?
C112 C113 C114 C115 1.9(4) . . . . ?
C117 C113 C114 C115 -177.0(2) . . . . ?
C113 C114 C115 C116 0.3(4) . . . . ?
C113 C114 C115 C118 -179.4(2) . . . . ?
C112 C111 C116 C115 1.2(4) . . . . ?
C110 C111 C116 C115 178.2(2) . . . . ?
C114 C115 C116 C111 -1.9(4) . . . . ?
C118 C115 C116 C111 177.8(2) . . . . ?
Eu1 O12 C120 C11 7.0(4) . . . . ?
Eu1 O12 C120 C121 -169.67(16) . . . . ?
C110 C11 C120 O12 -11.3(4) . . . . ?
C130 C11 C120 O12 173.2(2) . . . . ?
C110 C11 C120 C121 165.2(2) . . . . ?
C130 C11 C120 C121 -10.3(4) . . . . ?
O12 C120 C121 C122 -34.3(3) . . . . ?
C11 C120 C121 C122 148.9(2) . . . . ?
O12 C120 C121 C126 138.2(2) . . . . ?
C11 C120 C121 C126 -38.5(3) . . . . ?
C126 C121 C122 C123 1.1(4) . . . . ?
C120 C121 C122 C123 173.9(2) . . . . ?
C121 C122 C123 C124 -1.5(4) . . . . ?
C121 C122 C123 C127 177.4(2) . . . . ?
C122 C123 C124 C125 0.8(4) . . . . ?
C127 C123 C124 C125 -178.1(2) . . . . ?
C123 C124 C125 C126 0.3(4) . . . . ?
C123 C124 C125 C128 -179.2(3) . . . . ?
C122 C121 C126 C125 0.0(4) . . . . ?
C120 C121 C126 C125 -172.3(2) . . . . ?
C124 C125 C126 C121 -0.7(4) . . . . ?
C128 C125 C126 C121 178.7(2) . . . . ?
C110 C11 C130 O13 -55.6(3) . . . . ?
C120 C11 C130 O13 120.0(3) . . . . ?
C110 C11 C130 C131 122.2(3) . . . . ?
C120 C11 C130 C131 -62.2(3) . . . . ?
O13 C130 C131 C136 -22.1(4) . . . . ?
C11 C130 C131 C136 160.1(2) . . . . ?
O13 C130 C131 C132 153.0(2) . . . . ?
C11 C130 C131 C132 -24.8(4) . . . . ?
C136 C131 C132 C133 1.0(4) . . . . ?
C130 C131 C132 C133 -174.1(2) . . . . ?
C131 C132 C133 C134 -2.4(4) . . . . ?
C131 C132 C133 C137 175.9(2) . . . . ?
C132 C133 C134 C135 1.4(4) . . . . ?
C137 C133 C134 C135 -176.9(3) . . . . ?
C133 C134 C135 C136 1.0(4) . . . . ?
C133 C134 C135 C138 179.3(3) . . . . ?
C134 C135 C136 C131 -2.4(4) . . . . ?
C138 C135 C136 C131 179.3(3) . . . . ?
C132 C131 C136 C135 1.4(4) . . . . ?
C130 C131 C136 C135 176.6(2) . . . . ?
Eu1 O21 C210 C21 38.5(3) . . . . ?
Eu1 O21 C210 C211 -141.10(18) . . . . ?
C220 C21 C210 O21 3.0(4) . . . . ?
C220 C21 C210 C211 -177.4(2) . . . . ?
O21 C210 C211 C216 24.9(3) . . . . ?
C21 C210 C211 C216 -154.8(2) . . . . ?
O21 C210 C211 C212 -157.6(2) . . . . ?
C21 C210 C211 C212 22.8(4) . . . . ?
C216 C211 C212 C213 0.6(4) . . . . ?
C210 C211 C212 C213 -177.0(2) . . . . ?
C211 C212 C213 C214 -0.2(4) . . . . ?
C211 C212 C213 C217 179.4(3) . . . . ?
C212 C213 C214 C215 -0.1(4) . . . . ?
C217 C213 C214 C215 -179.8(3) . . . . ?
C213 C214 C215 C216 0.1(4) . . . . ?
C213 C214 C215 C218 179.1(3) . . . . ?
C212 C211 C216 C215 -0.6(4) . . . . ?
C210 C211 C216 C215 177.0(2) . . . . ?
C214 C215 C216 C211 0.3(4) . . . . ?
C218 C215 C216 C211 -178.7(3) . . . . ?
Eu1 O22 C220 C21 -11.1(4) . . . . ?
Eu1 O22 C220 C221 170.00(15) . . . . ?
C210 C21 C220 O22 -18.2(4) . . . . ?
C210 C21 C220 C221 160.7(2) . . . . ?
O22 C220 C221 C222 -11.5(4) . . . . ?
C21 C220 C221 C222 169.5(2) . . . . ?
O22 C220 C221 C226 164.7(2) . . . . ?
C21 C220 C221 C226 -14.2(4) . . . . ?
C226 C221 C222 C223 -0.3(4) . . . . ?
C220 C221 C222 C223 176.0(2) . . . . ?
C221 C222 C223 C224 -0.5(4) . . . . ?
C221 C222 C223 C227 -179.4(2) . . . . ?
C222 C223 C224 C225 1.7(4) . . . . ?
C227 C223 C224 C225 -179.4(3) . . . . ?
C223 C224 C225 C226 -1.9(4) . . . . ?
C223 C224 C225 C228 179.3(3) . . . . ?
C224 C225 C226 C221 1.0(4) . . . . ?
C228 C225 C226 C221 179.8(2) . . . . ?
C222 C221 C226 C225 0.1(4) . . . . ?
C220 C221 C226 C225 -176.2(2) . . . . ?
Eu1 O32 C310 O31 -15.1(2) 3_665 . . . ?
Eu1 O32 C310 C311 162.19(18) 3_665 . . . ?
Eu1 O31 C310 O32 -152.2(4) . . . . ?
Eu1 O31 C310 O32 13.8(2) 3_665 . . . ?
Eu1 O31 C310 C311 30.6(6) . . . . ?
Eu1 O31 C310 C311 -163.4(2) 3_665 . . . ?
Eu1 O31 C310 Eu1 -166.0(5) . . . 3_665 ?
O32 C310 C311 C312 -172.6(2) . . . . ?
O31 C310 C311 C312 4.7(3) . . . . ?
Eu1 C310 C311 C312 -102.5(6) 3_665 . . . ?
O32 C310 C311 C316 4.9(3) . . . . ?
O31 C310 C311 C316 -177.8(2) . . . . ?
Eu1 C310 C311 C316 75.0(7) 3_665 . . . ?
C316 C311 C312 C313 -0.8(4) . . . . ?
C310 C311 C312 C313 176.6(2) . . . . ?
C311 C312 C313 C314 0.9(4) . . . . ?
C311 C312 C313 C317 -179.5(3) . . . . ?
C312 C313 C314 C315 -0.4(4) . . . . ?
C317 C313 C314 C315 -180.0(3) . . . . ?
C313 C314 C315 C316 -0.2(4) . . . . ?
C313 C314 C315 C318 179.2(3) . . . . ?
C314 C315 C316 C311 0.3(4) . . . . ?
C318 C315 C316 C311 -179.0(2) . . . . ?
C312 C311 C316 C315 0.2(4) . . . . ?
C310 C311 C316 C315 -177.3(2) . . . . ?
Eu1 O1 C2 C3 -109.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O21 0.842(10) 1.977(14) 2.803(3) 167(4) 3_665
O4 H4 O7 0.84 2.02 2.816(14) 158.0 .
O4' H4' O7 0.84 1.89 2.706(18) 165.2 .
O7 H7 O13 0.838(10) 1.986(13) 2.816(3) 170(5) .

_refine_diff_density_max         0.676
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_mxm260la
_database_code_depnum_ccdc_archive 'CCDC 1846433'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H102 O14 Yb2, C H4 O'
_chemical_formula_sum            'C97 H106 O15 Yb2'
_chemical_formula_weight         1857.89

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.0271(3)
_cell_length_b                   14.4367(2)
_cell_length_c                   34.8079(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.091(1)
_cell_angle_gamma                90
_cell_volume                     8857.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43027
_cell_measurement_theta_min      3.939
_cell_measurement_theta_max      67.659
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0092303
_diffrn_orient_matrix_UB_12      -0.0161500
_diffrn_orient_matrix_UB_13      -0.0444999
_diffrn_orient_matrix_UB_21      -0.0577137
_diffrn_orient_matrix_UB_22      -0.0777366
_diffrn_orient_matrix_UB_23      0.0018436
_diffrn_orient_matrix_UB_31      -0.0649782
_diffrn_orient_matrix_UB_32      0.0712990
_diffrn_orient_matrix_UB_33      -0.0080684

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             3792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.306
_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57211
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            26738
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.958
_diffrn_reflns_theta_max         67.681
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             26738
_reflns_number_gt                25451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
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 0.5860 33027 125139 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4140 32997 125139 nmt -1.0007 0.0001 -0.0005 -0.0002 -1.0014 -0.0000 0.8049
0.0021 1.0001
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by -179.9721° 
 around [-0.00 0.00 1.00] (reciprocal) or [0.37 0.00 0.93] (direct)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+89.9172P] 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         26738
_refine_ls_number_parameters     1050
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.251
_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 0.28914(3) 0.11871(4) 0.20232(2) 0.02791(13) Uani 1 1 d . . . . .
O10 O 0.3904(4) 0.1295(6) 0.2567(2) 0.045(2) Uani 1 1 d . . . . .
H10A H 0.374570 0.134946 0.280972 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4707(5) 0.1297(8) 0.2609(3) 0.036(2) Uani 1 1 d . . . . .
H10B H 0.494596 0.107873 0.287222 0.055 Uiso 1 1 calc R U . . .
H10C H 0.488030 0.192733 0.257116 0.055 Uiso 1 1 calc R U . . .
H10D H 0.484728 0.088536 0.241157 0.055 Uiso 1 1 calc R U . . .
O11 O 0.2464(4) 0.2217(5) 0.1533(2) 0.0349(17) Uani 1 1 d . . . . .
C110 C 0.1938(7) 0.2164(7) 0.1234(3) 0.037(3) Uani 1 1 d . . . . .
C111 C 0.2005(8) 0.2732(8) 0.0882(3) 0.043(3) Uani 1 1 d . . . . .
C112 C 0.2724(9) 0.3050(9) 0.0856(4) 0.057(4) Uani 1 1 d . . . . .
H11A H 0.315267 0.289753 0.105547 0.068 Uiso 1 1 calc R U . . .
C113 C 0.2811(10) 0.3596(11) 0.0535(4) 0.067(4) Uani 1 1 d . . . . .
C114 C 0.2170(10) 0.3797(9) 0.0243(4) 0.062(4) Uani 1 1 d . . . . .
H11B H 0.223273 0.413760 0.001810 0.074 Uiso 1 1 calc R U . . .
C115 C 0.1443(12) 0.3514(10) 0.0270(4) 0.073(5) Uani 1 1 d . . . . .
C116 C 0.1365(9) 0.2973(9) 0.0598(3) 0.053(4) Uani 1 1 d . . . . .
H11C H 0.087668 0.277315 0.062554 0.064 Uiso 1 1 calc R U . . .
C117 C 0.3588(11) 0.3935(14) 0.0510(6) 0.093(6) Uani 1 1 d . U . . .
H11E H 0.396991 0.362298 0.071001 0.139 Uiso 1 1 calc R U . . .
H11F H 0.361818 0.460549 0.055524 0.139 Uiso 1 1 calc R U . . .
H11G H 0.368247 0.379821 0.024882 0.139 Uiso 1 1 calc R U . . .
C118 C 0.0757(11) 0.3772(11) -0.0029(4) 0.078(5) Uani 1 1 d . . . . .
H11H H 0.090411 0.417701 -0.022690 0.117 Uiso 1 1 calc R U . . .
H11I H 0.039848 0.409867 0.009872 0.117 Uiso 1 1 calc R U . . .
H11J H 0.051752 0.321092 -0.015702 0.117 Uiso 1 1 calc R U . . .
C11 C 0.1322(7) 0.1569(8) 0.1211(3) 0.039(3) Uani 1 1 d . . . . .
H11D H 0.098229 0.151142 0.096338 0.046 Uiso 1 1 calc R U . . .
O12 O 0.1600(4) 0.1002(5) 0.18614(18) 0.0323(15) Uani 1 1 d . . . . .
C120 C 0.1164(6) 0.1047(7) 0.1525(3) 0.030(2) Uani 1 1 d . . . . .
C121 C 0.0453(6) 0.0492(7) 0.1486(3) 0.032(2) Uani 1 1 d . . . . .
C122 C 0.0447(6) -0.0290(8) 0.1723(3) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.090083 -0.047052 0.189918 0.043 Uiso 1 1 calc R U . . .
C123 C -0.0207(7) -0.0807(8) 0.1706(3) 0.039(2) Uani 1 1 d . . . . .
C124 C -0.0861(8) -0.0526(9) 0.1441(4) 0.055(4) Uani 1 1 d . . . . .
H12B H -0.131661 -0.086739 0.142624 0.066 Uiso 1 1 calc R U . . .
C125 C -0.0863(8) 0.0244(9) 0.1197(4) 0.053(4) Uani 1 1 d . . . . .
C126 C -0.0224(7) 0.0732(8) 0.1222(3) 0.044(3) Uani 1 1 d . . . . .
H12C H -0.022661 0.125586 0.105683 0.053 Uiso 1 1 calc R U . . .
C127 C -0.0198(7) -0.1644(8) 0.1965(4) 0.049(3) Uani 1 1 d . . . . .
H12E H -0.070461 -0.173876 0.201958 0.074 Uiso 1 1 calc R U . . .
H12F H 0.016790 -0.154649 0.221316 0.074 Uiso 1 1 calc R U . . .
H12G H -0.005123 -0.219136 0.183228 0.074 Uiso 1 1 calc R U . . .
C128 C -0.1603(8) 0.0524(10) 0.0913(5) 0.065(4) Uani 1 1 d . . . . .
H12H H -0.158597 0.118490 0.085078 0.098 Uiso 1 1 calc R U . . .
H12I H -0.203562 0.040335 0.103536 0.098 Uiso 1 1 calc R U . . .
H12J H -0.165896 0.016150 0.067010 0.098 Uiso 1 1 calc R U . . .
O13 O 0.3911(4) 0.1543(5) 0.1793(2) 0.0312(15) Uani 1 1 d . . . . .
C130 C 0.4096(5) 0.1441(7) 0.1456(3) 0.027(2) Uani 1 1 d . . . . .
C131 C 0.4739(6) 0.2027(7) 0.1401(3) 0.030(2) Uani 1 1 d . . . . .
C132 C 0.4922(6) 0.2803(7) 0.1638(3) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.462650 0.295037 0.182575 0.039 Uiso 1 1 calc R U . . .
C133 C 0.5523(7) 0.3361(8) 0.1604(4) 0.042(3) Uani 1 1 d . . . . .
C134 C 0.5972(7) 0.3128(9) 0.1337(4) 0.048(3) Uani 1 1 d . . . . .
H13B H 0.639099 0.350816 0.131505 0.058 Uiso 1 1 calc R U . . .
C135 C 0.5811(7) 0.2348(9) 0.1102(4) 0.045(3) Uani 1 1 d . . . . .
C136 C 0.5171(7) 0.1803(8) 0.1133(3) 0.037(2) Uani 1 1 d . . . . .
H13C H 0.504041 0.127867 0.096768 0.044 Uiso 1 1 calc R U . . .
C137 C 0.5730(8) 0.4225(9) 0.1864(5) 0.060(4) Uani 1 1 d . . . . .
H13D H 0.526502 0.452678 0.190386 0.091 Uiso 1 1 calc R U . . .
H13E H 0.601957 0.465700 0.173581 0.091 Uiso 1 1 calc R U . . .
H13F H 0.603777 0.403922 0.211942 0.091 Uiso 1 1 calc R U . . .
C138 C 0.6301(8) 0.2066(10) 0.0816(4) 0.063(4) Uani 1 1 d . . . . .
H13G H 0.597749 0.181771 0.057605 0.094 Uiso 1 1 calc R U . . .
H13H H 0.666357 0.159062 0.093648 0.094 Uiso 1 1 calc R U . . .
H13I H 0.657690 0.260793 0.074980 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3738(7) 0.0851(7) 0.1169(3) 0.034(2) Uani 1 1 d . . . . .
H12D H 0.391299 0.081713 0.093063 0.041 Uiso 1 1 calc R U . . .
O14 O 0.2830(4) 0.0255(5) 0.1514(2) 0.0339(16) Uani 1 1 d . . . . .
C140 C 0.3106(6) 0.0276(7) 0.1214(3) 0.034(2) Uani 1 1 d . . . . .
C141 C 0.2721(7) -0.0358(8) 0.0891(3) 0.041(3) Uani 1 1 d . . . . .
C142 C 0.2012(7) -0.0726(9) 0.0926(4) 0.050(3) Uani 1 1 d . . . . .
H14A H 0.181267 -0.059705 0.115274 0.060 Uiso 1 1 calc R U . . .
C143 C 0.1606(8) -0.1283(9) 0.0625(4) 0.055(3) Uani 1 1 d . . . . .
C144 C 0.1913(10) -0.1463(10) 0.0298(4) 0.062(4) Uani 1 1 d . . . . .
H14B H 0.162675 -0.182287 0.009053 0.074 Uiso 1 1 calc R U . . .
C145 C 0.2623(9) -0.1140(9) 0.0262(4) 0.055(3) Uani 1 1 d . . . . .
C146 C 0.3025(8) -0.0575(8) 0.0572(3) 0.048(3) Uani 1 1 d . . . . .
H14C H 0.351212 -0.034458 0.055781 0.058 Uiso 1 1 calc R U . . .
C147 C 0.0826(9) -0.1701(12) 0.0657(6) 0.084(5) Uani 1 1 d . . . . .
H14D H 0.075968 -0.230293 0.052401 0.125 Uiso 1 1 calc R U . . .
H14E H 0.041868 -0.128142 0.053243 0.125 Uiso 1 1 calc R U . . .
H14F H 0.080884 -0.178165 0.093433 0.125 Uiso 1 1 calc R U . . .
C148 C 0.2952(12) -0.1324(10) -0.0084(4) 0.076(5) Uani 1 1 d . . . . .
H14G H 0.300199 -0.074076 -0.022012 0.113 Uiso 1 1 calc R U . . .
H14H H 0.261991 -0.174633 -0.026239 0.113 Uiso 1 1 calc R U . . .
H14I H 0.345361 -0.160841 0.000085 0.113 Uiso 1 1 calc R U . . .
Yb2 Yb 0.21335(3) 0.15156(3) 0.30874(2) 0.02488(13) Uani 1 1 d . . . . .
O20 O 0.1123(4) 0.1542(5) 0.25233(18) 0.0336(16) Uani 1 1 d . . . . .
H20A H 0.127145 0.175573 0.229249 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0344(6) 0.1303(9) 0.2463(3) 0.038(3) Uani 1 1 d . . . . .
H20B H 0.008220 0.150674 0.220092 0.057 Uiso 1 1 calc R U . . .
H20C H 0.011684 0.160604 0.266225 0.057 Uiso 1 1 calc R U . . .
H20D H 0.029438 0.062931 0.248355 0.057 Uiso 1 1 calc R U . . .
O21 O 0.2610(4) 0.0493(5) 0.35777(19) 0.0323(16) Uani 1 1 d . . . . .
C210 C 0.3167(6) 0.0545(7) 0.3862(3) 0.031(2) Uani 1 1 d . . . . .
C211 C 0.3125(6) -0.0069(7) 0.4207(3) 0.030(2) Uani 1 1 d . . . . .
C212 C 0.2400(7) -0.0353(8) 0.4249(3) 0.039(3) Uani 1 1 d . . . . .
H21A H 0.196493 -0.017414 0.405879 0.046 Uiso 1 1 calc R U . . .
C213 C 0.2316(8) -0.0891(8) 0.4565(4) 0.044(3) Uani 1 1 d . . . . .
C214 C 0.2954(8) -0.1154(8) 0.4832(3) 0.048(3) Uani 1 1 d . . . . .
H21B H 0.289950 -0.152706 0.504893 0.058 Uiso 1 1 calc R U . . .
C215 C 0.3666(7) -0.0899(8) 0.4795(3) 0.041(3) Uani 1 1 d . . . . .
C216 C 0.3763(7) -0.0347(7) 0.4482(3) 0.036(2) Uani 1 1 d . . . . .
H21C H 0.425563 -0.016316 0.445598 0.043 Uiso 1 1 calc R U . . .
C217 C 0.1534(8) -0.1216(10) 0.4605(4) 0.059(4) Uani 1 1 d . . . . .
H21E H 0.144896 -0.184934 0.450429 0.089 Uiso 1 1 calc R U . . .
H21F H 0.114709 -0.080465 0.445501 0.089 Uiso 1 1 calc R U . . .
H21G H 0.150208 -0.120401 0.488291 0.089 Uiso 1 1 calc R U . . .
C218 C 0.4380(9) -0.1233(10) 0.5087(4) 0.066(4) Uani 1 1 d . . . . .
H21H H 0.435185 -0.190449 0.512130 0.099 Uiso 1 1 calc R U . . .
H21I H 0.441029 -0.092451 0.534049 0.099 Uiso 1 1 calc R U . . .
H21J H 0.483101 -0.108103 0.498393 0.099 Uiso 1 1 calc R U . . .
C21 C 0.3802(6) 0.1112(7) 0.3869(3) 0.032(2) Uani 1 1 d . . . . .
H21D H 0.417811 0.114048 0.410492 0.039 Uiso 1 1 calc R U . . .
O22 O 0.3408(4) 0.1705(4) 0.32282(18) 0.0280(14) Uani 1 1 d . . . . .
C220 C 0.3911(6) 0.1635(7) 0.3548(3) 0.030(2) Uani 1 1 d . . . . .
C221 C 0.4624(6) 0.2143(7) 0.3553(3) 0.030(2) Uani 1 1 d . . . . .
C222 C 0.4599(6) 0.2913(7) 0.3308(3) 0.028(2) Uani 1 1 d . . . . .
H22A H 0.412353 0.311867 0.315973 0.033 Uiso 1 1 calc R U . . .
C223 C 0.5258(6) 0.3386(7) 0.3277(3) 0.035(2) Uani 1 1 d . . . . .
C224 C 0.5948(6) 0.3093(8) 0.3498(3) 0.035(2) Uani 1 1 d . . . . .
H22B H 0.639737 0.342262 0.348348 0.042 Uiso 1 1 calc R U . . .
C225 C 0.5990(6) 0.2322(7) 0.3742(3) 0.033(2) Uani 1 1 d . . . . .
C226 C 0.5323(6) 0.1862(7) 0.3772(3) 0.031(2) Uani 1 1 d . . . . .
H22C H 0.534679 0.134859 0.394536 0.037 Uiso 1 1 calc R U . . .
C227 C 0.5220(7) 0.4216(8) 0.3012(3) 0.042(3) Uani 1 1 d . . . . .
H22E H 0.480496 0.413388 0.278212 0.063 Uiso 1 1 calc R U . . .
H22F H 0.570053 0.427864 0.292496 0.063 Uiso 1 1 calc R U . . .
H22G H 0.512856 0.477423 0.315485 0.063 Uiso 1 1 calc R U . . .
C228 C 0.6751(7) 0.2018(8) 0.3985(4) 0.047(3) Uani 1 1 d . . . . .
H22H H 0.669141 0.142600 0.411352 0.071 Uiso 1 1 calc R U . . .
H22I H 0.693863 0.248699 0.418577 0.071 Uiso 1 1 calc R U . . .
H22J H 0.711492 0.194392 0.381415 0.071 Uiso 1 1 calc R U . . .
O23 O 0.1100(4) 0.1058(5) 0.32790(19) 0.0327(16) Uani 1 1 d . . . . .
C230 C 0.0841(6) 0.1134(7) 0.3590(3) 0.029(2) Uani 1 1 d . . . . .
C231 C 0.0164(6) 0.0529(8) 0.3604(3) 0.033(2) Uani 1 1 d . . . . .
C232 C 0.0000(6) -0.0240(7) 0.3354(3) 0.032(2) Uani 1 1 d . . . . .
H23A H 0.032884 -0.039074 0.318284 0.039 Uiso 1 1 calc R U . . .
C233 C -0.0636(7) -0.0781(8) 0.3352(3) 0.040(3) Uani 1 1 d . . . . .
C234 C -0.1116(6) -0.0546(8) 0.3599(3) 0.039(3) Uani 1 1 d . . . . .
H23B H -0.155441 -0.091173 0.359693 0.047 Uiso 1 1 calc R U . . .
C235 C -0.0974(6) 0.0208(8) 0.3848(3) 0.037(3) Uani 1 1 d . . . . .
C236 C -0.0330(6) 0.0740(8) 0.3855(3) 0.033(2) Uani 1 1 d . . . . .
H23C H -0.022253 0.125022 0.403036 0.039 Uiso 1 1 calc R U . . .
C237 C -0.0811(9) -0.1585(9) 0.3081(4) 0.059(4) Uani 1 1 d . . . . .
H23D H -0.081221 -0.138350 0.281163 0.089 Uiso 1 1 calc R U . . .
H23E H -0.131076 -0.183456 0.309317 0.089 Uiso 1 1 calc R U . . .
H23F H -0.042493 -0.206565 0.315839 0.089 Uiso 1 1 calc R U . . .
C238 C -0.1506(8) 0.0485(10) 0.4114(5) 0.061(4) Uani 1 1 d . . . . .
H23G H -0.120948 0.063911 0.437555 0.092 Uiso 1 1 calc R U . . .
H23H H -0.184869 -0.003128 0.413507 0.092 Uiso 1 1 calc R U . . .
H23I H -0.180443 0.102554 0.400292 0.092 Uiso 1 1 calc R U . . .
C22 C 0.1141(6) 0.1688(7) 0.3893(3) 0.029(2) Uani 1 1 d . . . . .
H22D H 0.090055 0.169337 0.411092 0.035 Uiso 1 1 calc R U . . .
O24 O 0.2155(4) 0.2362(5) 0.3642(2) 0.0349(17) Uani 1 1 d . . . . .
C240 C 0.1769(6) 0.2252(8) 0.3916(3) 0.036(2) Uani 1 1 d . . . . .
C241 C 0.2034(7) 0.2779(8) 0.4287(3) 0.041(3) Uani 1 1 d . . . . .
C242 C 0.2811(8) 0.2815(9) 0.4461(4) 0.055(3) Uani 1 1 d . . . . .
H24A H 0.317169 0.255656 0.432807 0.066 Uiso 1 1 calc R U . . .
C243 C 0.3053(9) 0.3221(14) 0.4822(5) 0.080(5) Uani 1 1 d . . . . .
C244 C 0.2523(10) 0.3625(11) 0.5017(5) 0.072(4) Uani 1 1 d . . . . .
H24B H 0.269240 0.390432 0.526666 0.086 Uiso 1 1 calc R U . . .
C245 C 0.1765(9) 0.3617(9) 0.4848(4) 0.057(4) Uani 1 1 d . . . . .
C246 C 0.1521(8) 0.3191(8) 0.4488(4) 0.047(3) Uani 1 1 d . . . . .
H24C H 0.099394 0.317627 0.437406 0.057 Uiso 1 1 calc R U . . .
C247 C 0.3910(12) 0.3276(19) 0.5012(6) 0.127(10) Uani 1 1 d . . . . .
H24D H 0.420178 0.295180 0.484487 0.191 Uiso 1 1 calc R U . . .
H24E H 0.400299 0.298401 0.527171 0.191 Uiso 1 1 calc R U . . .
H24F H 0.406795 0.392623 0.503880 0.191 Uiso 1 1 calc R U . . .
C248 C 0.1208(10) 0.4110(10) 0.5050(4) 0.071(5) Uani 1 1 d . . . . .
H24G H 0.144396 0.421248 0.532716 0.106 Uiso 1 1 calc R U . . .
H24H H 0.075255 0.372709 0.503249 0.106 Uiso 1 1 calc R U . . .
H24I H 0.106677 0.470670 0.492172 0.106 Uiso 1 1 calc R U . . .
O31 O 0.2576(4) 0.2284(5) 0.2423(2) 0.0289(15) Uani 1 1 d . . . . .
O32 O 0.2223(4) 0.3040(5) 0.2906(2) 0.0327(16) Uani 1 1 d . . . . .
C30 C 0.2512(6) 0.3019(7) 0.2611(3) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.2834(7) 0.3917(7) 0.2484(4) 0.040(3) Uani 1 1 d . . . . .
C32 C 0.3035(6) 0.3984(7) 0.2120(3) 0.034(2) Uani 1 1 d . . . . .
H32A H 0.296931 0.346823 0.194670 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3332(7) 0.4810(9) 0.2011(4) 0.045(3) Uani 1 1 d . . . . .
C34 C 0.3458(7) 0.5546(9) 0.2275(5) 0.058(4) Uani 1 1 d . . . . .
H34A H 0.367249 0.610283 0.220095 0.070 Uiso 1 1 calc R U . . .
C35 C 0.3275(7) 0.5484(9) 0.2653(4) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.2968(6) 0.4665(8) 0.2752(4) 0.044(3) Uani 1 1 d . . . . .
H36A H 0.284559 0.460175 0.300316 0.053 Uiso 1 1 calc R U . . .
C37 C 0.3529(8) 0.4891(10) 0.1613(4) 0.063(4) Uani 1 1 d . . . . .
H37A H 0.390536 0.538402 0.161916 0.094 Uiso 1 1 calc R U . . .
H37B H 0.307105 0.504073 0.141643 0.094 Uiso 1 1 calc R U . . .
H37C H 0.373933 0.430265 0.154495 0.094 Uiso 1 1 calc R U . . .
C38 C 0.3465(7) 0.6257(10) 0.2948(5) 0.070(5) Uani 1 1 d . . . . .
H38A H 0.400487 0.622752 0.307271 0.104 Uiso 1 1 calc R U . . .
H38B H 0.315961 0.619329 0.314820 0.104 Uiso 1 1 calc R U . . .
H38C H 0.335498 0.685425 0.281380 0.104 Uiso 1 1 calc R U . . .
O41 O 0.2823(5) -0.0328(6) 0.2239(2) 0.050(2) Uani 1 1 d . . . . .
O42 O 0.2402(4) 0.0379(5) 0.2706(2) 0.0344(16) Uani 1 1 d . . . . .
C40 C 0.2495(6) -0.0351(7) 0.2523(3) 0.035(2) Uani 1 1 d . . . . .
C41 C 0.2155(6) -0.1237(8) 0.2616(3) 0.040(3) Uani 1 1 d . . . . .
C42 C 0.1962(6) -0.1352(8) 0.2977(3) 0.041(3) Uani 1 1 d . . . . .
H42A H 0.202570 -0.085744 0.316057 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1673(8) -0.2200(9) 0.3069(5) 0.058(4) Uani 1 1 d . . . . .
C44 C 0.1546(7) -0.2893(10) 0.2797(5) 0.065(4) Uani 1 1 d . . . . .
H44A H 0.133610 -0.345964 0.286356 0.077 Uiso 1 1 calc R U . . .
C45 C 0.1712(8) -0.2804(9) 0.2423(5) 0.062(4) Uani 1 1 d . . . . .
C46 C 0.2041(7) -0.1956(9) 0.2337(4) 0.051(3) Uani 1 1 d . . . . .
H46A H 0.218319 -0.187293 0.209188 0.061 Uiso 1 1 calc R U . . .
C47 C 0.1459(9) -0.2307(11) 0.3472(5) 0.071(5) Uani 1 1 d . . . . .
H47A H 0.183318 -0.198386 0.367170 0.107 Uiso 1 1 calc R U . . .
H47B H 0.145299 -0.296613 0.353913 0.107 Uiso 1 1 calc R U . . .
H47C H 0.095553 -0.204063 0.346122 0.107 Uiso 1 1 calc R U . . .
C48 C 0.1556(7) -0.3598(10) 0.2135(5) 0.065(4) Uani 1 1 d . . . . .
H48A H 0.183830 -0.350386 0.192633 0.098 Uiso 1 1 calc R U . . .
H48B H 0.101194 -0.362553 0.202029 0.098 Uiso 1 1 calc R U . . .
H48C H 0.171751 -0.418005 0.227237 0.098 Uiso 1 1 calc R U . . .
O50 O 0.498(2) -0.016(2) 0.0460(10) 0.129(11) Uiso 0.5 1 d D . P . .
C50 C 0.503(3) -0.097(3) 0.0697(13) 0.112(15) Uiso 0.5 1 d D . P . .
O60 O 0.674(2) -0.066(3) 0.1223(11) 0.152(14) Uiso 0.5 1 d D . P . .
C60 C 0.661(2) -0.040(3) 0.0816(10) 0.082(10) Uiso 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O14 2.210(7) . ?
Yb1 O13 2.214(6) . ?
Yb1 O31 2.259(7) . ?
Yb1 O11 2.274(7) . ?
Yb1 O12 2.293(7) . ?
Yb1 O41 2.325(8) . ?
Yb1 O10 2.343(7) . ?
Yb1 O42 2.945(7) . ?
Yb1 Yb2 4.2348(7) . ?
O10 C10 1.425(11) . ?
O10 H10A 0.9500 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
O11 C110 1.253(14) . ?
C110 C11 1.393(17) . ?
C110 C111 1.500(15) . ?
C111 C112 1.395(19) . ?
C111 C116 1.397(18) . ?
C112 C113 1.403(17) . ?
C112 H11A 0.9500 . ?
C113 C114 1.40(2) . ?
C113 C117 1.50(2) . ?
C114 C115 1.39(2) . ?
C114 H11B 0.9500 . ?
C115 C116 1.417(17) . ?
C115 C118 1.49(2) . ?
C116 H11C 0.9500 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C11 C120 1.404(15) . ?
C11 H11D 0.9500 . ?
O12 C120 1.269(12) . ?
C120 C121 1.493(15) . ?
C121 C122 1.400(15) . ?
C121 C126 1.408(15) . ?
C122 C123 1.387(16) . ?
C122 H12A 0.9500 . ?
C123 C124 1.395(17) . ?
C123 C127 1.507(16) . ?
C124 C125 1.40(2) . ?
C124 H12B 0.9500 . ?
C125 C126 1.338(19) . ?
C125 C128 1.540(16) . ?
C126 H12C 0.9500 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C127 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C128 H12J 0.9800 . ?
O13 C130 1.294(11) . ?
C130 C12 1.366(15) . ?
C130 C131 1.480(14) . ?
C131 C136 1.371(15) . ?
C131 C132 1.389(15) . ?
C132 C133 1.375(15) . ?
C132 H13A 0.9500 . ?
C133 C134 1.397(17) . ?
C133 C137 1.540(17) . ?
C134 C135 1.385(19) . ?
C134 H13B 0.9500 . ?
C135 C136 1.420(16) . ?
C135 C138 1.519(17) . ?
C136 H13C 0.9500 . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C12 C140 1.443(16) . ?
C12 H12D 0.9500 . ?
O14 C140 1.249(13) . ?
C140 C141 1.501(15) . ?
C141 C146 1.374(17) . ?
C141 C142 1.413(18) . ?
C142 C143 1.402(18) . ?
C142 H14A 0.9500 . ?
C143 C144 1.39(2) . ?
C143 C147 1.56(2) . ?
C144 C145 1.39(2) . ?
C144 H14B 0.9500 . ?
C145 C146 1.423(17) . ?
C145 C148 1.47(2) . ?
C146 H14C 0.9500 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C148 H14I 0.9800 . ?
Yb2 O23 2.207(7) . ?
Yb2 O42 2.227(7) . ?
Yb2 O22 2.262(6) . ?
Yb2 O24 2.279(7) . ?
Yb2 O21 2.284(7) . ?
Yb2 O32 2.305(7) . ?
Yb2 O20 2.383(7) . ?
Yb2 O31 2.825(7) . ?
Yb2 C30 2.899(11) . ?
O20 C20 1.418(12) . ?
O20 H20A 0.9500 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
O21 C210 1.255(12) . ?
C210 C21 1.403(15) . ?
C210 C211 1.507(13) . ?
C211 C216 1.392(15) . ?
C211 C212 1.407(16) . ?
C212 C213 1.379(15) . ?
C212 H21A 0.9500 . ?
C213 C214 1.373(18) . ?
C213 C217 1.520(18) . ?
C214 C215 1.365(18) . ?
C214 H21B 0.9500 . ?
C215 C216 1.391(15) . ?
C215 C218 1.540(17) . ?
C216 H21C 0.9500 . ?
C217 H21E 0.9800 . ?
C217 H21F 0.9800 . ?
C217 H21G 0.9800 . ?
C218 H21H 0.9800 . ?
C218 H21I 0.9800 . ?
C218 H21J 0.9800 . ?
C21 C220 1.396(14) . ?
C21 H21D 0.9500 . ?
O22 C220 1.285(12) . ?
C220 C221 1.476(14) . ?
C221 C226 1.390(14) . ?
C221 C222 1.396(14) . ?
C222 C223 1.394(14) . ?
C222 H22A 0.9500 . ?
C223 C224 1.385(15) . ?
C223 C227 1.506(14) . ?
C224 C225 1.392(16) . ?
C224 H22B 0.9500 . ?
C225 C226 1.398(15) . ?
C225 C228 1.518(14) . ?
C226 H22C 0.9500 . ?
C227 H22E 0.9800 . ?
C227 H22F 0.9800 . ?
C227 H22G 0.9800 . ?
C228 H22H 0.9800 . ?
C228 H22I 0.9800 . ?
C228 H22J 0.9800 . ?
O23 C230 1.271(12) . ?
C230 C22 1.345(15) . ?
C230 C231 1.509(14) . ?
C231 C232 1.404(15) . ?
C231 C236 1.405(14) . ?
C232 C233 1.386(15) . ?
C232 H23A 0.9500 . ?
C233 C234 1.383(16) . ?
C233 C237 1.488(17) . ?
C234 C235 1.382(17) . ?
C234 H23B 0.9500 . ?
C235 C236 1.388(15) . ?
C235 C238 1.519(16) . ?
C236 H23C 0.9500 . ?
C237 H23D 0.9800 . ?
C237 H23E 0.9800 . ?
C237 H23F 0.9800 . ?
C238 H23G 0.9800 . ?
C238 H23H 0.9800 . ?
C238 H23I 0.9800 . ?
C22 C240 1.382(15) . ?
C22 H22D 0.9500 . ?
O24 C240 1.303(12) . ?
C240 C241 1.489(15) . ?
C241 C246 1.403(17) . ?
C241 C242 1.406(18) . ?
C242 C243 1.371(19) . ?
C242 H24A 0.9500 . ?
C243 C244 1.41(2) . ?
C243 C247 1.55(2) . ?
C244 C245 1.37(2) . ?
C244 H24B 0.9500 . ?
C245 C246 1.383(18) . ?
C245 C248 1.52(2) . ?
C246 H24C 0.9500 . ?
C247 H24D 0.9800 . ?
C247 H24E 0.9800 . ?
C247 H24F 0.9800 . ?
C248 H24G 0.9800 . ?
C248 H24H 0.9800 . ?
C248 H24I 0.9800 . ?
O31 C30 1.263(13) . ?
O32 C30 1.247(13) . ?
C30 C31 1.524(14) . ?
C31 C32 1.391(16) . ?
C31 C36 1.414(17) . ?
C32 C33 1.392(15) . ?
C32 H32A 0.9500 . ?
C33 C34 1.39(2) . ?
C33 C37 1.503(18) . ?
C34 C35 1.43(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.380(16) . ?
C35 C38 1.507(19) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O41 C40 1.252(13) . ?
O42 C40 1.261(13) . ?
C40 C41 1.483(15) . ?
C41 C42 1.380(16) . ?
C41 C46 1.407(17) . ?
C42 C43 1.394(16) . ?
C42 H42A 0.9500 . ?
C43 C44 1.36(2) . ?
C43 C47 1.54(2) . ?
C44 C45 1.40(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.42(2) . ?
C45 C48 1.508(19) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O50 C50 1.43(4) . ?
O60 C60 1.43(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
O14 Yb1 O13 75.9(2) . . ?
O14 Yb1 O31 160.9(3) . . ?
O13 Yb1 O31 113.4(2) . . ?
O14 Yb1 O11 81.0(3) . . ?
O13 Yb1 O11 75.7(3) . . ?
O31 Yb1 O11 85.1(3) . . ?
O14 Yb1 O12 81.6(2) . . ?
O13 Yb1 O12 144.6(2) . . ?
O31 Yb1 O12 81.9(2) . . ?
O11 Yb1 O12 74.0(2) . . ?
O14 Yb1 O41 71.9(3) . . ?
O13 Yb1 O41 116.1(3) . . ?
O31 Yb1 O41 115.0(3) . . ?
O11 Yb1 O41 145.7(3) . . ?
O12 Yb1 O41 81.4(3) . . ?
O14 Yb1 O10 126.0(3) . . ?
O13 Yb1 O10 73.2(2) . . ?
O31 Yb1 O10 73.1(3) . . ?
O11 Yb1 O10 130.3(3) . . ?
O12 Yb1 O10 141.7(2) . . ?
O41 Yb1 O10 83.5(3) . . ?
O14 Yb1 O42 115.7(2) . . ?
O13 Yb1 O42 142.8(2) . . ?
O31 Yb1 O42 67.9(2) . . ?
O11 Yb1 O42 138.9(2) . . ?
O12 Yb1 O42 72.0(2) . . ?
O41 Yb1 O42 47.2(2) . . ?
O10 Yb1 O42 71.9(2) . . ?
O14 Yb1 Yb2 143.01(17) . . ?
O13 Yb1 Yb2 137.33(18) . . ?
O31 Yb1 Yb2 38.11(17) . . ?
O11 Yb1 Yb2 117.58(18) . . ?
O12 Yb1 Yb2 74.40(16) . . ?
O41 Yb1 Yb2 76.9(2) . . ?
O10 Yb1 Yb2 68.00(17) . . ?
O42 Yb1 Yb2 29.78(14) . . ?
C10 O10 Yb1 133.3(6) . . ?
C10 O10 H10A 113.4 . . ?
Yb1 O10 H10A 113.4 . . ?
O10 C10 H10B 109.5 . . ?
O10 C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C10 H10D 109.5 . . ?
H10B C10 H10D 109.5 . . ?
H10C C10 H10D 109.5 . . ?
C110 O11 Yb1 131.3(7) . . ?
O11 C110 C11 122.8(10) . . ?
O11 C110 C111 117.8(11) . . ?
C11 C110 C111 119.3(11) . . ?
C112 C111 C116 120.8(11) . . ?
C112 C111 C110 117.9(11) . . ?
C116 C111 C110 121.2(12) . . ?
C111 C112 C113 119.8(14) . . ?
C111 C112 H11A 120.1 . . ?
C113 C112 H11A 120.1 . . ?
C114 C113 C112 118.8(15) . . ?
C114 C113 C117 121.8(13) . . ?
C112 C113 C117 119.4(15) . . ?
C115 C114 C113 122.3(12) . . ?
C115 C114 H11B 118.9 . . ?
C113 C114 H11B 118.9 . . ?
C114 C115 C116 118.0(15) . . ?
C114 C115 C118 122.3(13) . . ?
C116 C115 C118 119.7(17) . . ?
C111 C116 C115 120.1(15) . . ?
C111 C116 H11C 119.9 . . ?
C115 C116 H11C 119.9 . . ?
C113 C117 H11E 109.5 . . ?
C113 C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C113 C117 H11G 109.5 . . ?
H11E C117 H11G 109.5 . . ?
H11F C117 H11G 109.5 . . ?
C115 C118 H11H 109.5 . . ?
C115 C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C115 C118 H11J 109.5 . . ?
H11H C118 H11J 109.5 . . ?
H11I C118 H11J 109.5 . . ?
C110 C11 C120 125.0(10) . . ?
C110 C11 H11D 117.5 . . ?
C120 C11 H11D 117.5 . . ?
C120 O12 Yb1 128.4(6) . . ?
O12 C120 C11 124.0(10) . . ?
O12 C120 C121 114.2(9) . . ?
C11 C120 C121 121.8(9) . . ?
C122 C121 C126 118.1(11) . . ?
C122 C121 C120 119.5(9) . . ?
C126 C121 C120 122.5(10) . . ?
C123 C122 C121 121.3(10) . . ?
C123 C122 H12A 119.3 . . ?
C121 C122 H12A 119.3 . . ?
C122 C123 C124 117.7(11) . . ?
C122 C123 C127 120.2(10) . . ?
C124 C123 C127 122.1(11) . . ?
C123 C124 C125 121.8(12) . . ?
C123 C124 H12B 119.1 . . ?
C125 C124 H12B 119.1 . . ?
C126 C125 C124 119.1(11) . . ?
C126 C125 C128 121.5(13) . . ?
C124 C125 C128 119.4(13) . . ?
C125 C126 C121 122.0(12) . . ?
C125 C126 H12C 119.0 . . ?
C121 C126 H12C 119.0 . . ?
C123 C127 H12E 109.5 . . ?
C123 C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C123 C127 H12G 109.5 . . ?
H12E C127 H12G 109.5 . . ?
H12F C127 H12G 109.5 . . ?
C125 C128 H12H 109.5 . . ?
C125 C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C125 C128 H12J 109.5 . . ?
H12H C128 H12J 109.5 . . ?
H12I C128 H12J 109.5 . . ?
C130 O13 Yb1 133.9(6) . . ?
O13 C130 C12 124.1(9) . . ?
O13 C130 C131 114.3(9) . . ?
C12 C130 C131 121.7(9) . . ?
C136 C131 C132 119.8(10) . . ?
C136 C131 C130 121.6(10) . . ?
C132 C131 C130 118.6(9) . . ?
C133 C132 C131 121.0(10) . . ?
C133 C132 H13A 119.5 . . ?
C131 C132 H13A 119.5 . . ?
C132 C133 C134 119.5(11) . . ?
C132 C133 C137 121.5(11) . . ?
C134 C133 C137 119.0(11) . . ?
C135 C134 C133 120.7(10) . . ?
C135 C134 H13B 119.6 . . ?
C133 C134 H13B 119.6 . . ?
C134 C135 C136 118.6(11) . . ?
C134 C135 C138 121.8(11) . . ?
C136 C135 C138 119.7(12) . . ?
C131 C136 C135 120.4(11) . . ?
C131 C136 H13C 119.8 . . ?
C135 C136 H13C 119.8 . . ?
C133 C137 H13D 109.5 . . ?
C133 C137 H13E 109.5 . . ?
H13D C137 H13E 109.5 . . ?
C133 C137 H13F 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C135 C138 H13G 109.5 . . ?
C135 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C135 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C130 C12 C140 123.0(9) . . ?
C130 C12 H12D 118.5 . . ?
C140 C12 H12D 118.5 . . ?
C140 O14 Yb1 134.0(7) . . ?
O14 C140 C12 124.4(10) . . ?
O14 C140 C141 114.1(10) . . ?
C12 C140 C141 121.5(10) . . ?
C146 C141 C142 120.4(12) . . ?
C146 C141 C140 122.9(11) . . ?
C142 C141 C140 116.7(11) . . ?
C143 C142 C141 119.3(13) . . ?
C143 C142 H14A 120.3 . . ?
C141 C142 H14A 120.3 . . ?
C144 C143 C142 119.1(14) . . ?
C144 C143 C147 120.5(13) . . ?
C142 C143 C147 120.4(14) . . ?
C143 C144 C145 122.9(13) . . ?
C143 C144 H14B 118.6 . . ?
C145 C144 H14B 118.6 . . ?
C144 C145 C146 117.1(13) . . ?
C144 C145 C148 123.2(13) . . ?
C146 C145 C148 119.7(14) . . ?
C141 C146 C145 121.2(13) . . ?
C141 C146 H14C 119.4 . . ?
C145 C146 H14C 119.4 . . ?
C143 C147 H14D 109.5 . . ?
C143 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C143 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C145 C148 H14G 109.5 . . ?
C145 C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C145 C148 H14I 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
O23 Yb2 O42 105.2(3) . . ?
O23 Yb2 O22 148.6(2) . . ?
O42 Yb2 O22 83.2(3) . . ?
O23 Yb2 O24 76.7(3) . . ?
O42 Yb2 O24 158.9(3) . . ?
O22 Yb2 O24 85.1(3) . . ?
O23 Yb2 O21 77.9(3) . . ?
O42 Yb2 O21 82.8(3) . . ?
O22 Yb2 O21 73.2(2) . . ?
O24 Yb2 O21 77.1(3) . . ?
O23 Yb2 O32 118.7(3) . . ?
O42 Yb2 O32 120.3(3) . . ?
O22 Yb2 O32 79.5(2) . . ?
O24 Yb2 O32 74.3(3) . . ?
O21 Yb2 O32 141.7(3) . . ?
O23 Yb2 O20 72.9(2) . . ?
O42 Yb2 O20 75.2(3) . . ?
O22 Yb2 O20 138.0(2) . . ?
O24 Yb2 O20 124.3(3) . . ?
O21 Yb2 O20 136.8(3) . . ?
O32 Yb2 O20 81.1(3) . . ?
O23 Yb2 O31 139.9(2) . . ?
O42 Yb2 O31 70.6(2) . . ?
O22 Yb2 O31 71.5(2) . . ?
O24 Yb2 O31 121.7(2) . . ?
O21 Yb2 O31 137.6(2) . . ?
O32 Yb2 O31 49.7(2) . . ?
O20 Yb2 O31 67.5(2) . . ?
O23 Yb2 C30 135.4(3) . . ?
O42 Yb2 C30 96.0(3) . . ?
O22 Yb2 C30 71.5(3) . . ?
O24 Yb2 C30 96.8(3) . . ?
O21 Yb2 C30 144.5(3) . . ?
O32 Yb2 C30 24.5(3) . . ?
O20 Yb2 C30 75.4(3) . . ?
O31 Yb2 C30 25.5(3) . . ?
O23 Yb2 Yb1 132.69(17) . . ?
O42 Yb2 Yb1 41.06(19) . . ?
O22 Yb2 Yb1 72.79(16) . . ?
O24 Yb2 Yb1 148.20(18) . . ?
O21 Yb2 Yb1 116.19(18) . . ?
O32 Yb2 Yb1 79.24(17) . . ?
O20 Yb2 Yb1 67.17(16) . . ?
O31 Yb2 Yb1 29.56(14) . . ?
C30 Yb2 Yb1 54.9(2) . . ?
C20 O20 Yb2 132.9(6) . . ?
C20 O20 H20A 113.6 . . ?
Yb2 O20 H20A 113.6 . . ?
O20 C20 H20B 109.5 . . ?
O20 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O20 C20 H20D 109.5 . . ?
H20B C20 H20D 109.5 . . ?
H20C C20 H20D 109.5 . . ?
C210 O21 Yb2 131.6(7) . . ?
O21 C210 C21 124.3(9) . . ?
O21 C210 C211 115.3(9) . . ?
C21 C210 C211 120.4(9) . . ?
C216 C211 C212 119.7(9) . . ?
C216 C211 C210 123.0(10) . . ?
C212 C211 C210 117.3(9) . . ?
C213 C212 C211 120.5(11) . . ?
C213 C212 H21A 119.8 . . ?
C211 C212 H21A 119.8 . . ?
C214 C213 C212 118.6(12) . . ?
C214 C213 C217 120.9(11) . . ?
C212 C213 C217 120.4(12) . . ?
C215 C214 C213 122.2(10) . . ?
C215 C214 H21B 118.9 . . ?
C213 C214 H21B 118.9 . . ?
C214 C215 C216 120.1(11) . . ?
C214 C215 C218 121.8(11) . . ?
C216 C215 C218 118.1(12) . . ?
C215 C216 C211 118.9(11) . . ?
C215 C216 H21C 120.6 . . ?
C211 C216 H21C 120.6 . . ?
C213 C217 H21E 109.5 . . ?
C213 C217 H21F 109.5 . . ?
H21E C217 H21F 109.5 . . ?
C213 C217 H21G 109.5 . . ?
H21E C217 H21G 109.5 . . ?
H21F C217 H21G 109.5 . . ?
C215 C218 H21H 109.5 . . ?
C215 C218 H21I 109.5 . . ?
H21H C218 H21I 109.5 . . ?
C215 C218 H21J 109.5 . . ?
H21H C218 H21J 109.5 . . ?
H21I C218 H21J 109.5 . . ?
C220 C21 C210 123.6(9) . . ?
C220 C21 H21D 118.2 . . ?
C210 C21 H21D 118.2 . . ?
C220 O22 Yb2 132.8(6) . . ?
O22 C220 C21 122.9(9) . . ?
O22 C220 C221 115.2(8) . . ?
C21 C220 C221 121.9(9) . . ?
C226 C221 C222 118.6(10) . . ?
C226 C221 C220 123.2(9) . . ?
C222 C221 C220 118.2(9) . . ?
C223 C222 C221 121.2(9) . . ?
C223 C222 H22A 119.4 . . ?
C221 C222 H22A 119.4 . . ?
C224 C223 C222 119.3(10) . . ?
C224 C223 C227 120.2(10) . . ?
C222 C223 C227 120.5(9) . . ?
C223 C224 C225 120.7(10) . . ?
C223 C224 H22B 119.6 . . ?
C225 C224 H22B 119.6 . . ?
C224 C225 C226 119.2(9) . . ?
C224 C225 C228 120.0(10) . . ?
C226 C225 C228 120.8(10) . . ?
C221 C226 C225 121.0(10) . . ?
C221 C226 H22C 119.5 . . ?
C225 C226 H22C 119.5 . . ?
C223 C227 H22E 109.5 . . ?
C223 C227 H22F 109.5 . . ?
H22E C227 H22F 109.5 . . ?
C223 C227 H22G 109.5 . . ?
H22E C227 H22G 109.5 . . ?
H22F C227 H22G 109.5 . . ?
C225 C228 H22H 109.5 . . ?
C225 C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
C225 C228 H22J 109.5 . . ?
H22H C228 H22J 109.5 . . ?
H22I C228 H22J 109.5 . . ?
C230 O23 Yb2 135.8(7) . . ?
O23 C230 C22 124.0(9) . . ?
O23 C230 C231 115.0(9) . . ?
C22 C230 C231 121.0(9) . . ?
C232 C231 C236 118.6(10) . . ?
C232 C231 C230 120.3(9) . . ?
C236 C231 C230 121.1(10) . . ?
C233 C232 C231 121.1(10) . . ?
C233 C232 H23A 119.5 . . ?
C231 C232 H23A 119.5 . . ?
C234 C233 C232 118.8(11) . . ?
C234 C233 C237 120.6(11) . . ?
C232 C233 C237 120.5(11) . . ?
C235 C234 C233 121.8(11) . . ?
C235 C234 H23B 119.1 . . ?
C233 C234 H23B 119.1 . . ?
C234 C235 C236 119.3(10) . . ?
C234 C235 C238 122.2(11) . . ?
C236 C235 C238 118.5(11) . . ?
C235 C236 C231 120.4(11) . . ?
C235 C236 H23C 119.8 . . ?
C231 C236 H23C 119.8 . . ?
C233 C237 H23D 109.5 . . ?
C233 C237 H23E 109.5 . . ?
H23D C237 H23E 109.5 . . ?
C233 C237 H23F 109.5 . . ?
H23D C237 H23F 109.5 . . ?
H23E C237 H23F 109.5 . . ?
C235 C238 H23G 109.5 . . ?
C235 C238 H23H 109.5 . . ?
H23G C238 H23H 109.5 . . ?
C235 C238 H23I 109.5 . . ?
H23G C238 H23I 109.5 . . ?
H23H C238 H23I 109.5 . . ?
C230 C22 C240 125.9(9) . . ?
C230 C22 H22D 117.0 . . ?
C240 C22 H22D 117.0 . . ?
C240 O24 Yb2 129.6(7) . . ?
O24 C240 C22 125.8(10) . . ?
O24 C240 C241 116.7(10) . . ?
C22 C240 C241 117.5(9) . . ?
C246 C241 C242 118.1(11) . . ?
C246 C241 C240 121.5(11) . . ?
C242 C241 C240 120.2(11) . . ?
C243 C242 C241 120.4(14) . . ?
C243 C242 H24A 119.8 . . ?
C241 C242 H24A 119.8 . . ?
C242 C243 C244 120.0(15) . . ?
C242 C243 C247 120.6(16) . . ?
C244 C243 C247 119.3(15) . . ?
C245 C244 C243 120.5(13) . . ?
C245 C244 H24B 119.8 . . ?
C243 C244 H24B 119.8 . . ?
C244 C245 C246 119.4(14) . . ?
C244 C245 C248 119.7(13) . . ?
C246 C245 C248 120.9(14) . . ?
C245 C246 C241 121.5(14) . . ?
C245 C246 H24C 119.3 . . ?
C241 C246 H24C 119.3 . . ?
C243 C247 H24D 109.5 . . ?
C243 C247 H24E 109.5 . . ?
H24D C247 H24E 109.5 . . ?
C243 C247 H24F 109.5 . . ?
H24D C247 H24F 109.5 . . ?
H24E C247 H24F 109.5 . . ?
C245 C248 H24G 109.5 . . ?
C245 C248 H24H 109.5 . . ?
H24G C248 H24H 109.5 . . ?
C245 C248 H24I 109.5 . . ?
H24G C248 H24I 109.5 . . ?
H24H C248 H24I 109.5 . . ?
C30 O31 Yb1 165.7(7) . . ?
C30 O31 Yb2 80.5(6) . . ?
Yb1 O31 Yb2 112.3(3) . . ?
C30 O32 Yb2 105.5(6) . . ?
O32 C30 O31 123.1(10) . . ?
O32 C30 C31 117.9(10) . . ?
O31 C30 C31 119.0(10) . . ?
O32 C30 Yb2 50.0(5) . . ?
O31 C30 Yb2 74.0(6) . . ?
C31 C30 Yb2 162.3(8) . . ?
C32 C31 C36 120.5(10) . . ?
C32 C31 C30 120.7(10) . . ?
C36 C31 C30 118.7(11) . . ?
C31 C32 C33 119.8(11) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 119.5(12) . . ?
C34 C33 C37 120.7(12) . . ?
C32 C33 C37 119.8(12) . . ?
C33 C34 C35 121.6(12) . . ?
C33 C34 H34A 119.2 . . ?
C35 C34 H34A 119.2 . . ?
C36 C35 C34 117.8(13) . . ?
C36 C35 C38 120.7(14) . . ?
C34 C35 C38 121.2(12) . . ?
C35 C36 C31 120.7(13) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 O41 Yb1 110.2(7) . . ?
C40 O42 Yb2 170.4(7) . . ?
C40 O42 Yb1 80.1(6) . . ?
Yb2 O42 Yb1 109.2(3) . . ?
O41 C40 O42 120.8(10) . . ?
O41 C40 C41 118.7(10) . . ?
O42 C40 C41 120.2(10) . . ?
C42 C41 C46 120.6(11) . . ?
C42 C41 C40 119.9(10) . . ?
C46 C41 C40 119.5(11) . . ?
C41 C42 C43 119.5(13) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
C44 C43 C42 120.1(14) . . ?
C44 C43 C47 121.4(12) . . ?
C42 C43 C47 118.3(14) . . ?
C43 C44 C45 122.7(13) . . ?
C43 C44 H44A 118.7 . . ?
C45 C44 H44A 118.7 . . ?
C44 C45 C46 116.9(13) . . ?
C44 C45 C48 120.0(15) . . ?
C46 C45 C48 123.0(16) . . ?
C41 C46 C45 120.0(13) . . ?
C41 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O11 C110 C11 23.9(15) . . . . ?
Yb1 O11 C110 C111 -152.7(7) . . . . ?
O11 C110 C111 C112 19.7(15) . . . . ?
C11 C110 C111 C112 -157.1(11) . . . . ?
O11 C110 C111 C116 -157.5(11) . . . . ?
C11 C110 C111 C116 25.8(16) . . . . ?
C116 C111 C112 C113 -1.9(19) . . . . ?
C110 C111 C112 C113 -179.1(12) . . . . ?
C111 C112 C113 C114 -1(2) . . . . ?
C111 C112 C113 C117 180.0(14) . . . . ?
C112 C113 C114 C115 3(2) . . . . ?
C117 C113 C114 C115 -177.7(15) . . . . ?
C113 C114 C115 C116 -3(2) . . . . ?
C113 C114 C115 C118 176.5(14) . . . . ?
C112 C111 C116 C115 2.6(18) . . . . ?
C110 C111 C116 C115 179.7(11) . . . . ?
C114 C115 C116 C111 -0.4(19) . . . . ?
C118 C115 C116 C111 -179.5(12) . . . . ?
O11 C110 C11 C120 7.9(17) . . . . ?
C111 C110 C11 C120 -175.5(10) . . . . ?
Yb1 O12 C120 C11 -26.9(14) . . . . ?
Yb1 O12 C120 C121 153.2(6) . . . . ?
C110 C11 C120 O12 -5.8(17) . . . . ?
C110 C11 C120 C121 174.2(10) . . . . ?
O12 C120 C121 C122 -26.9(13) . . . . ?
C11 C120 C121 C122 153.1(10) . . . . ?
O12 C120 C121 C126 152.0(10) . . . . ?
C11 C120 C121 C126 -28.0(15) . . . . ?
C126 C121 C122 C123 -1.2(15) . . . . ?
C120 C121 C122 C123 177.8(10) . . . . ?
C121 C122 C123 C124 0.5(16) . . . . ?
C121 C122 C123 C127 -179.8(10) . . . . ?
C122 C123 C124 C125 0.5(18) . . . . ?
C127 C123 C124 C125 -179.1(11) . . . . ?
C123 C124 C125 C126 -0.8(19) . . . . ?
C123 C124 C125 C128 -179.7(12) . . . . ?
C124 C125 C126 C121 0.2(18) . . . . ?
C128 C125 C126 C121 179.0(12) . . . . ?
C122 C121 C126 C125 0.8(16) . . . . ?
C120 C121 C126 C125 -178.1(10) . . . . ?
Yb1 O13 C130 C12 -17.2(15) . . . . ?
Yb1 O13 C130 C131 162.6(6) . . . . ?
O13 C130 C131 C136 157.6(9) . . . . ?
C12 C130 C131 C136 -22.5(15) . . . . ?
O13 C130 C131 C132 -19.9(13) . . . . ?
C12 C130 C131 C132 159.9(10) . . . . ?
C136 C131 C132 C133 1.1(16) . . . . ?
C130 C131 C132 C133 178.7(10) . . . . ?
C131 C132 C133 C134 -2.1(17) . . . . ?
C131 C132 C133 C137 179.9(11) . . . . ?
C132 C133 C134 C135 0.8(18) . . . . ?
C137 C133 C134 C135 178.9(12) . . . . ?
C133 C134 C135 C136 1.5(18) . . . . ?
C133 C134 C135 C138 -178.6(12) . . . . ?
C132 C131 C136 C135 1.2(16) . . . . ?
C130 C131 C136 C135 -176.3(10) . . . . ?
C134 C135 C136 C131 -2.4(17) . . . . ?
C138 C135 C136 C131 177.6(11) . . . . ?
O13 C130 C12 C140 0.3(16) . . . . ?
C131 C130 C12 C140 -179.5(9) . . . . ?
Yb1 O14 C140 C12 17.7(16) . . . . ?
Yb1 O14 C140 C141 -162.1(7) . . . . ?
C130 C12 C140 O14 -0.5(17) . . . . ?
C130 C12 C140 C141 179.3(10) . . . . ?
O14 C140 C141 C146 -166.7(11) . . . . ?
C12 C140 C141 C146 13.5(17) . . . . ?
O14 C140 C141 C142 13.9(15) . . . . ?
C12 C140 C141 C142 -166.0(10) . . . . ?
C146 C141 C142 C143 -2.8(18) . . . . ?
C140 C141 C142 C143 176.7(11) . . . . ?
C141 C142 C143 C144 0.4(19) . . . . ?
C141 C142 C143 C147 179.7(12) . . . . ?
C142 C143 C144 C145 2(2) . . . . ?
C147 C143 C144 C145 -177.1(14) . . . . ?
C143 C144 C145 C146 -2(2) . . . . ?
C143 C144 C145 C148 -179.7(13) . . . . ?
C142 C141 C146 C145 2.8(19) . . . . ?
C140 C141 C146 C145 -176.7(11) . . . . ?
C144 C145 C146 C141 -0.3(19) . . . . ?
C148 C145 C146 C141 177.3(12) . . . . ?
Yb2 O21 C210 C21 -25.1(15) . . . . ?
Yb2 O21 C210 C211 156.0(6) . . . . ?
O21 C210 C211 C216 157.5(10) . . . . ?
C21 C210 C211 C216 -21.4(15) . . . . ?
O21 C210 C211 C212 -23.4(13) . . . . ?
C21 C210 C211 C212 157.7(10) . . . . ?
C216 C211 C212 C213 1.3(16) . . . . ?
C210 C211 C212 C213 -177.9(10) . . . . ?
C211 C212 C213 C214 -1.2(17) . . . . ?
C211 C212 C213 C217 -178.6(11) . . . . ?
C212 C213 C214 C215 0.3(18) . . . . ?
C217 C213 C214 C215 177.7(12) . . . . ?
C213 C214 C215 C216 0.5(19) . . . . ?
C213 C214 C215 C218 -177.4(12) . . . . ?
C214 C215 C216 C211 -0.4(17) . . . . ?
C218 C215 C216 C211 177.5(10) . . . . ?
C212 C211 C216 C215 -0.4(15) . . . . ?
C210 C211 C216 C215 178.7(9) . . . . ?
O21 C210 C21 C220 -4.7(17) . . . . ?
C211 C210 C21 C220 174.2(10) . . . . ?
Yb2 O22 C220 C21 22.8(15) . . . . ?
Yb2 O22 C220 C221 -157.8(6) . . . . ?
C210 C21 C220 O22 6.1(17) . . . . ?
C210 C21 C220 C221 -173.3(10) . . . . ?
O22 C220 C221 C226 -150.8(10) . . . . ?
C21 C220 C221 C226 28.6(16) . . . . ?
O22 C220 C221 C222 25.6(13) . . . . ?
C21 C220 C221 C222 -155.0(10) . . . . ?
C226 C221 C222 C223 1.0(15) . . . . ?
C220 C221 C222 C223 -175.5(9) . . . . ?
C221 C222 C223 C224 -1.0(16) . . . . ?
C221 C222 C223 C227 -180.0(10) . . . . ?
C222 C223 C224 C225 1.6(16) . . . . ?
C227 C223 C224 C225 -179.4(10) . . . . ?
C223 C224 C225 C226 -2.2(16) . . . . ?
C223 C224 C225 C228 -179.4(10) . . . . ?
C222 C221 C226 C225 -1.7(15) . . . . ?
C220 C221 C226 C225 174.7(9) . . . . ?
C224 C225 C226 C221 2.2(15) . . . . ?
C228 C225 C226 C221 179.4(10) . . . . ?
Yb2 O23 C230 C22 10.2(16) . . . . ?
Yb2 O23 C230 C231 -168.3(7) . . . . ?
O23 C230 C231 C232 18.4(13) . . . . ?
C22 C230 C231 C232 -160.2(10) . . . . ?
O23 C230 C231 C236 -158.9(9) . . . . ?
C22 C230 C231 C236 22.5(15) . . . . ?
C236 C231 C232 C233 0.0(15) . . . . ?
C230 C231 C232 C233 -177.4(10) . . . . ?
C231 C232 C233 C234 0.9(16) . . . . ?
C231 C232 C233 C237 179.0(11) . . . . ?
C232 C233 C234 C235 -0.6(17) . . . . ?
C237 C233 C234 C235 -178.7(11) . . . . ?
C233 C234 C235 C236 -0.6(17) . . . . ?
C233 C234 C235 C238 178.6(12) . . . . ?
C234 C235 C236 C231 1.5(16) . . . . ?
C238 C235 C236 C231 -177.8(11) . . . . ?
C232 C231 C236 C235 -1.2(15) . . . . ?
C230 C231 C236 C235 176.2(9) . . . . ?
O23 C230 C22 C240 -0.2(17) . . . . ?
C231 C230 C22 C240 178.3(10) . . . . ?
Yb2 O24 C240 C22 -13.4(16) . . . . ?
Yb2 O24 C240 C241 166.2(7) . . . . ?
C230 C22 C240 O24 2.6(18) . . . . ?
C230 C22 C240 C241 -177.0(10) . . . . ?
O24 C240 C241 C246 140.5(11) . . . . ?
C22 C240 C241 C246 -39.9(16) . . . . ?
O24 C240 C241 C242 -44.4(16) . . . . ?
C22 C240 C241 C242 135.2(12) . . . . ?
C246 C241 C242 C243 2(2) . . . . ?
C240 C241 C242 C243 -173.5(14) . . . . ?
C241 C242 C243 C244 -2(3) . . . . ?
C241 C242 C243 C247 -179.0(18) . . . . ?
C242 C243 C244 C245 0(3) . . . . ?
C247 C243 C244 C245 177.4(19) . . . . ?
C243 C244 C245 C246 1(2) . . . . ?
C243 C244 C245 C248 -176.1(16) . . . . ?
C244 C245 C246 C241 -1(2) . . . . ?
C248 C245 C246 C241 176.3(12) . . . . ?
C242 C241 C246 C245 -0.3(18) . . . . ?
C240 C241 C246 C245 174.8(11) . . . . ?
Yb2 O32 C30 O31 12.8(12) . . . . ?
Yb2 O32 C30 C31 -164.4(8) . . . . ?
Yb1 O31 C30 O32 -165(2) . . . . ?
Yb2 O31 C30 O32 -10.2(9) . . . . ?
Yb1 O31 C30 C31 12(3) . . . . ?
Yb2 O31 C30 C31 167.0(9) . . . . ?
Yb1 O31 C30 Yb2 -155(3) . . . . ?
O32 C30 C31 C32 -168.0(10) . . . . ?
O31 C30 C31 C32 14.7(16) . . . . ?
Yb2 C30 C31 C32 149(2) . . . . ?
O32 C30 C31 C36 15.8(15) . . . . ?
O31 C30 C31 C36 -161.5(10) . . . . ?
Yb2 C30 C31 C36 -27(3) . . . . ?
C36 C31 C32 C33 -3.5(16) . . . . ?
C30 C31 C32 C33 -179.6(10) . . . . ?
C31 C32 C33 C34 3.0(17) . . . . ?
C31 C32 C33 C37 -178.3(11) . . . . ?
C32 C33 C34 C35 -1.5(18) . . . . ?
C37 C33 C34 C35 179.9(12) . . . . ?
C33 C34 C35 C36 0.3(18) . . . . ?
C33 C34 C35 C38 175.5(12) . . . . ?
C34 C35 C36 C31 -0.7(18) . . . . ?
C38 C35 C36 C31 -176.0(11) . . . . ?
C32 C31 C36 C35 2.3(17) . . . . ?
C30 C31 C36 C35 178.5(10) . . . . ?
Yb1 O41 C40 O42 -15.4(13) . . . . ?
Yb1 O41 C40 C41 159.0(8) . . . . ?
Yb1 O42 C40 O41 11.5(10) . . . . ?
Yb1 O42 C40 C41 -162.8(10) . . . . ?
O41 C40 C41 C42 163.8(10) . . . . ?
O42 C40 C41 C42 -21.7(16) . . . . ?
O41 C40 C41 C46 -15.5(16) . . . . ?
O42 C40 C41 C46 158.9(10) . . . . ?
C46 C41 C42 C43 2.0(17) . . . . ?
C40 C41 C42 C43 -177.3(11) . . . . ?
C41 C42 C43 C44 -3.4(19) . . . . ?
C41 C42 C43 C47 -179.7(12) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C47 C43 C44 C45 177.9(13) . . . . ?
C43 C44 C45 C46 1.4(19) . . . . ?
C43 C44 C45 C48 -179.9(12) . . . . ?
C42 C41 C46 C45 1.0(17) . . . . ?
C40 C41 C46 C45 -179.7(10) . . . . ?
C44 C45 C46 C41 -2.7(17) . . . . ?
C48 C45 C46 C41 178.6(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O10 H10A O22 0.95 1.77 2.704(9) 167.4 . yes
O20 H20A O12 0.95 2.04 2.736(9) 128.7 . yes
O20 H20A O31 0.95 2.42 2.917(9) 112.2 . yes

_refine_diff_density_max         1.990
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_mxm254la
_database_code_depnum_ccdc_archive 'CCDC 1846432'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT971_mxm254la            
;
PROBLEM: Check Calcd Residual Density  0.95A From     Yb1       4.02 eA-3 
          
RESPONSE: This could not be modelled as it is too close to the atom.
;

_vrf_PLAT973_mxm254la            
;
PROBLEM: Check Calcd Positive Residual Density on Yb1 and K1    2.89 eA-3    
          
RESPONSE: This could not be modelled as it is too close to the atom.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H76 K O8 Yb'
_chemical_formula_sum            'C76 H76 K O8 Yb'
_chemical_formula_weight         1329.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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                   14.6365(7)
_cell_length_b                   29.8941(14)
_cell_length_c                   7.4973(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3280.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2104
_cell_measurement_theta_min      5.387
_cell_measurement_theta_max      64.622

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.641
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74841
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            22647
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         5.370
_diffrn_reflns_theta_max         67.299
_diffrn_reflns_theta_full        67.299
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2928
_reflns_number_gt                1781
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.1750P)²+6.5000P] 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         2928
_refine_ls_number_parameters     222
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2649
_refine_ls_wR_factor_gt          0.2296
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.2500 0.2500 0.342(3) 0.0291(7) Uani 0.5 2 d S T P A 1
K1 K 0.2500 0.2500 0.836(12) 0.0291(7) Uani 0.5 2 d S T P B 2
O1A O 0.3090(11) 0.1932(5) 0.505(3) 0.068(4) Uani 0.5 1 d . . P A 1
O2A O 0.3638(9) 0.2790(5) 0.510(3) 0.063(4) Uani 0.5 1 d . . P A 1
O1B O 0.3104(11) 0.1945(5) 0.668(2) 0.064(4) Uani 0.5 1 d . . P B 2
O2B O 0.3636(12) 0.2791(6) 0.672(2) 0.070(5) Uani 0.5 1 d . . P B 2
C1 C 0.4596(8) 0.2181(4) 0.6020(15) 0.055(3) Uani 1 1 d . . . . .
H1 H 0.5216 0.2088 0.6081 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3929(8) 0.1852(4) 0.601(2) 0.077(4) Uani 1 1 d . . . . .
C11 C 0.4166(8) 0.1370(4) 0.6184(17) 0.062(3) Uani 1 1 d . . . . .
C12 C 0.3451(10) 0.1074(4) 0.6570(16) 0.070(3) Uani 1 1 d . . . . .
H12 H 0.2847 0.1187 0.6660 0.084 Uiso 1 1 calc R U . . .
C13 C 0.3601(9) 0.0622(4) 0.6826(19) 0.076(4) Uani 1 1 d . . . . .
C14 C 0.4495(10) 0.0462(4) 0.6660(18) 0.079(4) Uani 1 1 d . . . . .
H14 H 0.4614 0.0151 0.6796 0.095 Uiso 1 1 calc R U . . .
C15 C 0.5209(8) 0.0753(4) 0.6299(16) 0.061(3) Uani 1 1 d . . . . .
C16 C 0.5054(9) 0.1207(4) 0.6064(15) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.5548 0.1403 0.5824 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2809(10) 0.0315(5) 0.729(3) 0.100(5) Uani 1 1 d . . . . .
H17A H 0.2453 0.0447 0.8266 0.150 Uiso 1 1 calc R U . . .
H17B H 0.3048 0.0023 0.7673 0.150 Uiso 1 1 calc R U . . .
H17C H 0.2418 0.0275 0.6246 0.150 Uiso 1 1 calc R U . . .
C18 C 0.6202(9) 0.0586(4) 0.615(2) 0.095(5) Uani 1 1 d . . . . .
H18A H 0.6485 0.0715 0.5078 0.142 Uiso 1 1 calc R U . . .
H18B H 0.6206 0.0259 0.6059 0.142 Uiso 1 1 calc R U . . .
H18C H 0.6546 0.0679 0.7204 0.142 Uiso 1 1 calc R U . . .
C20 C 0.4422(8) 0.2646(4) 0.595(2) 0.070(3) Uani 1 1 d D . . . .
C21A C 0.5127(13) 0.2998(6) 0.619(3) 0.047(4) Uani 0.5 1 d DG . P B 1
C22A C 0.4833(9) 0.3434(9) 0.611(3) 0.056(3) Uani 0.5 1 d G . P B 1
H22A H 0.4207 0.3498 0.5898 0.067 Uiso 0.5 1 calc R U P B 1
C23A C 0.5444(10) 0.3778(8) 0.636(3) 0.058(5) Uani 0.5 1 d DG . P B 1
C24A C 0.6350(11) 0.3685(6) 0.667(2) 0.066(5) Uani 0.5 1 d G . P B 1
H24A H 0.6772 0.3923 0.6839 0.079 Uiso 0.5 1 calc R U P B 1
C25A C 0.6645(9) 0.3249(5) 0.6742(15) 0.051(3) Uani 0.5 1 d DG . P B 1
C26A C 0.6033(11) 0.2905(4) 0.6499(19) 0.052(4) Uani 0.5 1 d G . P B 1
H26A H 0.6237 0.2604 0.6548 0.063 Uiso 0.5 1 calc R U P B 1
C27A C 0.526(6) 0.4281(13) 0.633(5) 0.072(11) Uani 0.5 1 d D . P B 1
H27A H 0.5830 0.4444 0.6502 0.107 Uiso 0.5 1 calc R U P B 1
H27B H 0.4829 0.4358 0.7289 0.107 Uiso 0.5 1 calc R U P B 1
H27C H 0.4989 0.4365 0.5177 0.107 Uiso 0.5 1 calc R U P B 1
C28A C 0.7609(13) 0.3148(7) 0.707(3) 0.066(4) Uani 0.5 1 d D . P B 1
H28A H 0.7679 0.2827 0.7299 0.099 Uiso 0.5 1 calc R U P B 1
H28B H 0.7820 0.3316 0.8117 0.099 Uiso 0.5 1 calc R U P B 1
H28C H 0.7972 0.3232 0.6030 0.099 Uiso 0.5 1 calc R U P B 1
C21B C 0.5129(12) 0.2999(6) 0.578(3) 0.047(4) Uani 0.5 1 d DG . P B 2
C22B C 0.4864(9) 0.3442(9) 0.604(3) 0.056(3) Uani 0.5 1 d G . P B 2
H22B H 0.4250 0.3509 0.6352 0.067 Uiso 0.5 1 calc R U P B 2
C23B C 0.5500(10) 0.3785(8) 0.586(3) 0.058(5) Uani 0.5 1 d DG . P B 2
C24B C 0.6401(11) 0.3686(5) 0.541(2) 0.066(5) Uani 0.5 1 d G . P B 2
H24B H 0.6835 0.3920 0.5282 0.079 Uiso 0.5 1 calc R U P B 2
C25B C 0.6666(8) 0.3244(4) 0.5142(16) 0.051(3) Uani 0.5 1 d DG . P B 2
C26B C 0.6030(11) 0.2900(4) 0.5326(19) 0.052(4) Uani 0.5 1 d G . P B 2
H26B H 0.6211 0.2598 0.5145 0.063 Uiso 0.5 1 calc R U P B 2
C27B C 0.507(6) 0.4245(13) 0.621(5) 0.072(11) Uani 0.5 1 d D . P B 2
H27D H 0.4526 0.4280 0.5465 0.107 Uiso 0.5 1 calc R U P B 2
H27E H 0.5515 0.4479 0.5909 0.107 Uiso 0.5 1 calc R U P B 2
H27F H 0.4904 0.4269 0.7467 0.107 Uiso 0.5 1 calc R U P B 2
C28B C 0.7617(13) 0.3146(7) 0.467(3) 0.066(4) Uani 0.5 1 d D . P B 2
H28D H 0.7634 0.2909 0.3767 0.099 Uiso 0.5 1 calc R U P B 2
H28E H 0.7950 0.3048 0.5733 0.099 Uiso 0.5 1 calc R U P B 2
H28F H 0.7905 0.3417 0.4187 0.099 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O2A 2.26(2) 2 ?
Yb1 O2A 2.26(2) . ?
Yb1 O1A 2.26(2) . ?
Yb1 O1A 2.26(2) 2 ?
Yb1 Yb1 3.7487(4) 7_565 ?
Yb1 Yb1 3.7487(3) 7_566 ?
K1 O2B 2.24(5) . ?
K1 O2B 2.24(5) 2 ?
K1 O1B 2.26(5) 2 ?
K1 O1B 2.26(5) . ?
K1 O1B 3.12(8) 7_566 ?
K1 O1B 3.12(8) 8_656 ?
K1 O2B 3.15(7) 7_566 ?
K1 O2B 3.15(7) 8_656 ?
K1 C10 3.35(5) . ?
K1 C10 3.35(5) 2 ?
K1 C20 3.37(5) . ?
K1 C20 3.37(5) 2 ?
O1A C10 1.44(2) . ?
O2A C20 1.379(19) . ?
O1B C10 1.338(19) . ?
O1B K1 3.12(8) 7_565 ?
O2B C20 1.36(2) . ?
O2B K1 3.15(8) 7_565 ?
C1 C10 1.388(15) . ?
C1 C20 1.414(17) . ?
C1 H1 0.9500 . ?
C10 C11 1.486(16) . ?
C10 K1 3.48(5) 7_565 ?
C11 C16 1.391(16) . ?
C11 C12 1.401(16) . ?
C12 C13 1.381(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(18) . ?
C13 C17 1.521(17) . ?
C14 C15 1.386(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(15) . ?
C15 C18 1.541(17) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21B 1.484(16) . ?
C20 C21A 1.484(16) . ?
C20 K1 3.45(5) 7_565 ?
C21A C22A 1.374(10) . ?
C21A C26A 1.375(10) . ?
C22A C23A 1.375(10) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.375(10) . ?
C23A C27A 1.531(19) . ?
C24A C25A 1.375(10) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.375(10) . ?
C25A C28A 1.465(18) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C21B C22B 1.393(10) . ?
C21B C26B 1.393(10) . ?
C22B C23B 1.393(10) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.393(10) . ?
C23B C27B 1.531(19) . ?
C24B C25B 1.393(10) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.393(10) . ?
C25B C28B 1.466(18) . ?
C26B H26B 0.9500 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Yb1 O2A 112.2(13) 2 . ?
O2A Yb1 O1A 72.1(7) 2 . ?
O2A Yb1 O1A 72.9(7) . . ?
O2A Yb1 O1A 72.9(7) 2 2 ?
O2A Yb1 O1A 72.1(7) . 2 ?
O1A Yb1 O1A 114.7(13) . 2 ?
O2A Yb1 Yb1 123.9(7) 2 7_565 ?
O2A Yb1 Yb1 123.9(7) . 7_565 ?
O1A Yb1 Yb1 122.7(7) . 7_565 ?
O1A Yb1 Yb1 122.6(7) 2 7_565 ?
O2A Yb1 Yb1 56.1(7) 2 7_566 ?
O2A Yb1 Yb1 56.1(7) . 7_566 ?
O1A Yb1 Yb1 57.3(7) . 7_566 ?
O1A Yb1 Yb1 57.4(7) 2 7_566 ?
Yb1 Yb1 Yb1 180.0 7_565 7_566 ?
O2B K1 O2B 114(4) . 2 ?
O2B K1 O1B 73(2) . 2 ?
O2B K1 O1B 72.0(19) 2 2 ?
O2B K1 O1B 72.0(19) . . ?
O2B K1 O1B 73(2) 2 . ?
O1B K1 O1B 113(4) 2 . ?
O2B K1 O1B 91.1(11) . 7_566 ?
O2B K1 O1B 148(2) 2 7_566 ?
O1B K1 O1B 99.4(11) 2 7_566 ?
O1B K1 O1B 136.3(15) . 7_566 ?
O2B K1 O1B 149(2) . 8_656 ?
O2B K1 O1B 91.1(11) 2 8_656 ?
O1B K1 O1B 136.3(15) 2 8_656 ?
O1B K1 O1B 99.4(11) . 8_656 ?
O1B K1 O1B 74(2) 7_566 8_656 ?
O2B K1 O2B 98.8(12) . 7_566 ?
O2B K1 O2B 136.4(16) 2 7_566 ?
O1B K1 O2B 149(2) 2 7_566 ?
O1B K1 O2B 92.1(11) . 7_566 ?
O1B K1 O2B 49.9(13) 7_566 7_566 ?
O1B K1 O2B 50.4(13) 8_656 7_566 ?
O2B K1 O2B 136.4(16) . 8_656 ?
O2B K1 O2B 98.8(12) 2 8_656 ?
O1B K1 O2B 92.1(11) 2 8_656 ?
O1B K1 O2B 149(2) . 8_656 ?
O1B K1 O2B 50.4(13) 7_566 8_656 ?
O1B K1 O2B 49.9(13) 8_656 8_656 ?
O2B K1 O2B 73(2) 7_566 8_656 ?
O2B K1 C10 58.3(12) . . ?
O2B K1 C10 87(2) 2 . ?
O1B K1 C10 112(3) 2 . ?
O1B K1 C10 16.2(5) . . ?
O1B K1 C10 123.4(9) 7_566 . ?
O1B K1 C10 106.8(7) 8_656 . ?
O2B K1 C10 86.1(6) 7_566 . ?
O2B K1 C10 156(2) 8_656 . ?
O2B K1 C10 87(2) . 2 ?
O2B K1 C10 58.3(12) 2 2 ?
O1B K1 C10 16.2(5) 2 2 ?
O1B K1 C10 112(3) . 2 ?
O1B K1 C10 106.8(7) 7_566 2 ?
O1B K1 C10 123.4(9) 8_656 2 ?
O2B K1 C10 156(2) 7_566 2 ?
O2B K1 C10 86.1(6) 8_656 2 ?
C10 K1 C10 117(3) . 2 ?
O2B K1 C20 15.8(6) . . ?
O2B K1 C20 112(3) 2 . ?
O1B K1 C20 86(2) 2 . ?
O1B K1 C20 58.1(13) . . ?
O1B K1 C20 97.0(6) 7_566 . ?
O1B K1 C20 137.1(11) 8_656 . ?
O2B K1 C20 91.4(5) 7_566 . ?
O2B K1 C20 146.6(15) 8_656 . ?
C10 K1 C20 43.4(7) . . ?
C10 K1 C20 99(2) 2 . ?
O2B K1 C20 112(3) . 2 ?
O2B K1 C20 15.8(6) 2 2 ?
O1B K1 C20 58.1(13) 2 2 ?
O1B K1 C20 86(2) . 2 ?
O1B K1 C20 137.1(11) 7_566 2 ?
O1B K1 C20 97.0(6) 8_656 2 ?
O2B K1 C20 146.6(15) 7_566 2 ?
O2B K1 C20 91.4(5) 8_656 2 ?
C10 K1 C20 99(2) . 2 ?
C10 K1 C20 43.4(7) 2 2 ?
C20 K1 C20 115(3) . 2 ?
C10 O1A Yb1 135.9(11) . . ?
C20 O2A Yb1 138.6(11) . . ?
C10 O1B K1 135.7(12) . . ?
C10 O1B K1 93.7(13) . 7_565 ?
K1 O1B K1 86.7(10) . 7_565 ?
C20 O2B K1 137.6(13) . . ?
C20 O2B K1 91.0(13) . 7_565 ?
K1 O2B K1 86.5(11) . 7_565 ?
C10 C1 C20 124.8(10) . . ?
C10 C1 H1 117.6 . . ?
C20 C1 H1 117.6 . . ?
O1B C10 C1 119.0(12) . . ?
C1 C10 O1A 119.0(12) . . ?
O1B C10 C11 112.2(12) . . ?
C1 C10 C11 121.5(10) . . ?
O1A C10 C11 113.9(11) . . ?
O1B C10 K1 28.1(8) . . ?
C1 C10 K1 91.4(7) . . ?
C11 C10 K1 131.2(13) . . ?
O1B C10 K1 63.7(14) . 7_565 ?
C1 C10 K1 91.8(7) . 7_565 ?
C11 C10 K1 137.0(11) . 7_565 ?
K1 C10 K1 66.6(2) . 7_565 ?
C16 C11 C12 119.2(11) . . ?
C16 C11 C10 123.6(10) . . ?
C12 C11 C10 117.1(11) . . ?
C13 C12 C11 121.8(13) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 118.2(12) . . ?
C12 C13 C17 120.1(13) . . ?
C14 C13 C17 121.7(12) . . ?
C15 C14 C13 120.4(11) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.1(12) . . ?
C14 C15 C18 121.5(11) . . ?
C16 C15 C18 117.5(11) . . ?
C15 C16 C11 119.3(11) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2B C20 C1 116.8(13) . . ?
O2A C20 C1 118.2(12) . . ?
O2B C20 C21B 113.7(15) . . ?
C1 C20 C21B 125.1(13) . . ?
O2A C20 C21A 114.5(14) . . ?
C1 C20 C21A 124.4(13) . . ?
O2B C20 K1 26.7(9) . . ?
C1 C20 K1 90.2(7) . . ?
C21B C20 K1 136.2(13) . . ?
O2B C20 K1 65.8(14) . 7_565 ?
C1 C20 K1 92.5(7) . 7_565 ?
C21B C20 K1 127.6(14) . 7_565 ?
K1 C20 K1 66.7(2) . 7_565 ?
C22A C21A C26A 120.0 . . ?
C22A C21A C20 116.6(16) . . ?
C26A C21A C20 123.3(16) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A C27A 112(4) . . ?
C22A C23A C27A 128(4) . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A C28A 120.3(13) . . ?
C26A C25A C28A 119.7(13) . . ?
C21A C26A C25A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C23A C27A H27A 109.5 . . ?
C23A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C23A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B C20 117.9(15) . . ?
C26B C21B C20 122.1(15) . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B C27B 112(4) . . ?
C24B C23B C27B 128(4) . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B C28B 120.8(13) . . ?
C24B C25B C28B 119.2(13) . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C23B C27B H27D 109.5 . . ?
C23B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C23B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1B C10 C1 -13(4) . . . . ?
K1 O1B C10 C1 76.5(16) 7_565 . . . ?
K1 O1B C10 C11 138(3) . . . . ?
K1 O1B C10 C11 -132.8(13) 7_565 . . . ?
K1 O1B C10 K1 89(3) 7_565 . . . ?
K1 O1B C10 K1 -89(3) . . . 7_565 ?
C20 C1 C10 O1B -29(2) . . . . ?
C20 C1 C10 O1A 31(2) . . . . ?
C20 C1 C10 C11 -176.6(13) . . . . ?
C20 C1 C10 K1 -34.6(19) . . . . ?
C20 C1 C10 K1 32.0(18) . . . 7_565 ?
Yb1 O1A C10 C1 0(3) . . . . ?
Yb1 O1A C10 C11 -154.3(15) . . . . ?
O1B C10 C11 C16 -161.4(14) . . . . ?
C1 C10 C11 C16 -12(2) . . . . ?
O1A C10 C11 C16 141.8(14) . . . . ?
K1 C10 C11 C16 -136.7(17) . . . . ?
K1 C10 C11 C16 123.9(19) 7_565 . . . ?
O1B C10 C11 C12 16(2) . . . . ?
C1 C10 C11 C12 165.5(12) . . . . ?
O1A C10 C11 C12 -41.2(19) . . . . ?
K1 C10 C11 C12 40(2) . . . . ?
K1 C10 C11 C12 -59(2) 7_565 . . . ?
C16 C11 C12 C13 -0.4(19) . . . . ?
C10 C11 C12 C13 -177.7(12) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C11 C12 C13 C17 178.3(14) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C17 C13 C14 C15 -177.5(14) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C13 C14 C15 C18 178.8(13) . . . . ?
C14 C15 C16 C11 -0.4(19) . . . . ?
C18 C15 C16 C11 179.7(12) . . . . ?
C12 C11 C16 C15 1.1(19) . . . . ?
C10 C11 C16 C15 178.2(12) . . . . ?
K1 O2B C20 C1 6(4) . . . . ?
K1 O2B C20 C1 -80.0(14) 7_565 . . . ?
K1 O2B C20 C21B -152(3) . . . . ?
K1 O2B C20 C21B 122.2(15) 7_565 . . . ?
K1 O2B C20 K1 -86(3) 7_565 . . . ?
K1 O2B C20 K1 86(3) . . . 7_565 ?
Yb1 O2A C20 C1 -8(3) . . . . ?
Yb1 O2A C20 C21A 153.7(17) . . . . ?
C10 C1 C20 O2B 32(2) . . . . ?
C10 C1 C20 O2A -28(2) . . . . ?
C10 C1 C20 C21B -173.4(16) . . . . ?
C10 C1 C20 C21A 172.2(16) . . . . ?
C10 C1 C20 K1 34.4(19) . . . . ?
C10 C1 C20 K1 -32.3(18) . . . 7_565 ?
O2A C20 C21A C22A 21.1(18) . . . . ?
C1 C20 C21A C22A -178.7(11) . . . . ?
O2A C20 C21A C26A -160.3(13) . . . . ?
C1 C20 C21A C26A 0(2) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C20 C21A C22A C23A 178.7(16) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C21A C22A C23A C27A 180.0(3) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C27A C23A C24A C25A -180.0(3) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C23A C24A C25A C28A 180.0(3) . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C20 C21A C26A C25A -178.6(17) . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C28A C25A C26A C21A -180.0(3) . . . . ?
O2B C20 C21B C22B -13.3(18) . . . . ?
C1 C20 C21B C22B -168.9(12) . . . . ?
K1 C20 C21B C22B -31(2) . . . . ?
K1 C20 C21B C22B 63.6(18) 7_565 . . . ?
O2B C20 C21B C26B 168.1(13) . . . . ?
C1 C20 C21B C26B 12(2) . . . . ?
K1 C20 C21B C26B 150.3(19) . . . . ?
K1 C20 C21B C26B -115.0(17) 7_565 . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C20 C21B C22B C23B -178.7(16) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C21B C22B C23B C27B 180.0(2) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C27B C23B C24B C25B -180.0(3) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C23B C24B C25B C28B -180.0(3) . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C28B C25B C26B C21B 180.0(3) . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C20 C21B C26B C25B 178.6(17) . . . . ?

_refine_diff_density_max         3.810
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.167

####################################################################### 
# 
# 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_mxm259la
_database_code_depnum_ccdc_archive 'CCDC 1846429'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

# Start Validation Reply Form

_vrf_PLAT094_mxm259la            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.61 Report      
          
RESPONSE: Largest peak is 0.84 Angstroms from Yb1 and could not
be sensibly modelled.
;

_vrf_PLAT780_mxm259la            
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !      
          
RESPONSE: This is not consistent with polymeric structure.
See below Alert PLAT004_ALERT_5_G .
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H84 Cs O10 Yb'
_chemical_formula_sum            'C78 H84 Cs O10 Yb'
_chemical_formula_weight         1487.40

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'
Cs Cs -0.3680 2.1192 '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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   30.1708(10)
_cell_length_b                   8.39620(10)
_cell_length_c                   14.9290(9)
_cell_angle_alpha                90
_cell_angle_beta                 118.445(4)
_cell_angle_gamma                90
_cell_volume                     3325.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16589
_cell_measurement_theta_min      3.697
_cell_measurement_theta_max      32.48
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0007031
_diffrn_orient_matrix_UB_12      0.0743117
_diffrn_orient_matrix_UB_13      0.0218732
_diffrn_orient_matrix_UB_21      0.0267250
_diffrn_orient_matrix_UB_22      0.0013526
_diffrn_orient_matrix_UB_23      0.0269718
_diffrn_orient_matrix_UB_31      0.0004172
_diffrn_orient_matrix_UB_32      0.0401578
_diffrn_orient_matrix_UB_33      -0.0413989

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.006
_shelx_estimated_absorpt_T_min   0.645
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91569
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            18749
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.165
_diffrn_reflns_theta_max         32.692
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18749
_reflns_number_gt                17754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_max     0.906
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
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 0.6427 12612 23215 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3573 12626 23215 nmt 0.9794 0.0055 1.9717 0.0003 -0.9995 0.0002 0.0198
0.0002 -0.9803
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.9953° 
 around [1.00 0.00 0.01] (reciprocal) or [0.71 0.00 0.71] (direct)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.010(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         18749
_refine_ls_number_parameters     414
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.500000 0.50647(2) 0.500000 0.01212(7) Uani 1 2 d S T P . .
Cs1 Cs 0.500000 -0.00447(13) 0.500000 0.03444(15) Uani 1 2 d S T P . .
O11 O 0.43620(14) 0.3484(6) 0.4963(3) 0.0189(9) Uani 1 1 d . . . . .
O12 O 0.46747(13) 0.3608(6) 0.3532(3) 0.0162(8) Uani 1 1 d . . . . .
C10 C 0.3851(2) 0.2871(8) 0.3216(5) 0.0194(13) Uani 1 1 d . . . . .
H10 H 0.352772 0.252360 0.271330 0.023 Uiso 1 1 calc R U . . .
C110 C 0.3945(2) 0.3010(8) 0.4238(6) 0.0166(10) Uani 1 1 d . . . . .
C111 C 0.35388(19) 0.2597(8) 0.4515(5) 0.0170(11) Uani 1 1 d . . . . .
C112 C 0.3103(2) 0.1765(8) 0.3858(5) 0.0206(11) Uani 1 1 d . . . . .
H112 H 0.306425 0.139084 0.322402 0.025 Uiso 1 1 calc R U . . .
C113 C 0.2729(2) 0.1480(8) 0.4120(5) 0.0224(12) Uani 1 1 d . . . . .
H113 H 0.243766 0.090076 0.366365 0.027 Uiso 1 1 calc R U . . .
C114 C 0.2767(2) 0.2016(8) 0.5030(5) 0.0203(11) Uani 1 1 d . . . . .
C115 C 0.3208(2) 0.2822(7) 0.5697(5) 0.0202(12) Uani 1 1 d . . . . .
H115 H 0.324807 0.318781 0.633339 0.024 Uiso 1 1 calc R U . . .
C116 C 0.3590(2) 0.3097(8) 0.5438(5) 0.0198(11) Uani 1 1 d . . . . .
H116 H 0.388849 0.363381 0.590489 0.024 Uiso 1 1 calc R U . . .
C117 C 0.2341(2) 0.1820(8) 0.5288(5) 0.0237(12) Uani 1 1 d . . . . .
H11A H 0.205370 0.129812 0.470548 0.028 Uiso 1 1 calc R U . . .
H11B H 0.222717 0.289084 0.536932 0.028 Uiso 1 1 calc R U . . .
C118 C 0.2473(2) 0.0850(9) 0.6252(5) 0.0252(13) Uani 1 1 d . . . . .
H11C H 0.216787 0.066938 0.631336 0.038 Uiso 1 1 calc R U . . .
H11D H 0.271995 0.143759 0.685002 0.038 Uiso 1 1 calc R U . . .
H11E H 0.261697 -0.017649 0.621092 0.038 Uiso 1 1 calc R U . . .
C120 C 0.42144(19) 0.3225(7) 0.2920(4) 0.0158(10) Uani 1 1 d . . . . .
C121 C 0.40770(19) 0.3193(8) 0.1818(4) 0.0170(10) Uani 1 1 d . . . . .
C122 C 0.3708(2) 0.2200(8) 0.1110(4) 0.0203(12) Uani 1 1 d . . . . .
H122 H 0.351800 0.153312 0.131616 0.024 Uiso 1 1 calc R U . . .
C123 C 0.3612(2) 0.2172(8) 0.0099(5) 0.0224(12) Uani 1 1 d . . . . .
H123 H 0.336021 0.148139 -0.037509 0.027 Uiso 1 1 calc R U . . .
C124 C 0.3883(2) 0.3146(9) -0.0224(4) 0.0241(11) Uani 1 1 d . . . . .
C125 C 0.4246(2) 0.4177(9) 0.0490(5) 0.0286(14) Uani 1 1 d . . . . .
H125 H 0.442790 0.487475 0.028263 0.034 Uiso 1 1 calc R U . . .
C126 C 0.4340(2) 0.4187(8) 0.1494(5) 0.0232(12) Uani 1 1 d . . . . .
H126 H 0.458937 0.488555 0.196814 0.028 Uiso 1 1 calc R U . . .
C127 C 0.3787(3) 0.3115(10) -0.1311(6) 0.0308(14) Uani 1 1 d . . . . .
H12A H 0.368580 0.419312 -0.160692 0.037 Uiso 1 1 calc R U . . .
H12B H 0.350261 0.238259 -0.170892 0.037 Uiso 1 1 calc R U . . .
C128 C 0.4254(3) 0.2571(11) -0.1409(6) 0.0313(15) Uani 1 1 d . . . . .
H12C H 0.418523 0.269904 -0.211608 0.047 Uiso 1 1 calc R U . . .
H12D H 0.432571 0.144943 -0.121087 0.047 Uiso 1 1 calc R U . . .
H12E H 0.454596 0.322264 -0.096168 0.047 Uiso 1 1 calc R U . . .
O21 O 0.56475(13) 0.6628(6) 0.6181(3) 0.0164(8) Uani 1 1 d . . . . .
O22 O 0.53246(14) 0.6518(6) 0.4149(4) 0.0182(9) Uani 1 1 d . . . . .
C20 C 0.61166(19) 0.7499(10) 0.5394(5) 0.0195(11) Uani 1 1 d . . . . .
H20 H 0.642639 0.795537 0.550235 0.023 Uiso 1 1 calc R U . . .
C210 C 0.60446(18) 0.7235(6) 0.6231(6) 0.0152(11) Uani 1 1 d . . . . .
C211 C 0.6440(2) 0.7730(6) 0.7281(5) 0.0148(12) Uani 1 1 d . . . . .
C212 C 0.69167(19) 0.8309(8) 0.7480(4) 0.0174(10) Uani 1 1 d . . . . .
H212 H 0.700329 0.835066 0.694663 0.021 Uiso 1 1 calc R U . . .
C213 C 0.7262(2) 0.8819(8) 0.8454(5) 0.0203(11) Uani 1 1 d . . . . .
H213 H 0.758114 0.920832 0.857405 0.024 Uiso 1 1 calc R U . . .
C214 C 0.7148(2) 0.8771(8) 0.9255(5) 0.0194(10) Uani 1 1 d . . . . .
C215 C 0.6680(2) 0.8148(9) 0.9055(5) 0.0219(11) Uani 1 1 d . . . . .
H215 H 0.659938 0.806150 0.959478 0.026 Uiso 1 1 calc R U . . .
C216 C 0.6330(2) 0.7653(7) 0.8081(5) 0.0183(12) Uani 1 1 d . . . . .
H216 H 0.601234 0.725681 0.796485 0.022 Uiso 1 1 calc R U . . .
C217 C 0.7518(2) 0.9463(9) 1.0289(5) 0.0246(12) Uani 1 1 d . . . . .
H21A H 0.786347 0.933581 1.038127 0.030 Uiso 1 1 calc R U . . .
H21B H 0.745203 1.061970 1.027895 0.030 Uiso 1 1 calc R U . . .
C218 C 0.7503(2) 0.8743(11) 1.1206(5) 0.0313(16) Uani 1 1 d . . . . .
H21C H 0.775620 0.926420 1.182788 0.047 Uiso 1 1 calc R U . . .
H21D H 0.757687 0.760123 1.123953 0.047 Uiso 1 1 calc R U . . .
H21E H 0.716790 0.889888 1.114308 0.047 Uiso 1 1 calc R U . . .
C220 C 0.57534(19) 0.7124(7) 0.4388(4) 0.0158(10) Uani 1 1 d . . . . .
C221 C 0.58616(17) 0.7434(9) 0.3529(4) 0.0168(9) Uani 1 1 d . . . . .
C222 C 0.61722(19) 0.8675(8) 0.3529(4) 0.0191(10) Uani 1 1 d . . . . .
H222 H 0.633186 0.935361 0.410567 0.023 Uiso 1 1 calc R U . . .
C223 C 0.6248(2) 0.8917(8) 0.2692(5) 0.0203(10) Uani 1 1 d . . . . .
H223 H 0.646248 0.975870 0.270879 0.024 Uiso 1 1 calc R U . . .
C224 C 0.6021(2) 0.7969(9) 0.1837(5) 0.0215(11) Uani 1 1 d . . . . .
C225 C 0.5707(2) 0.6719(8) 0.1834(5) 0.0217(11) Uani 1 1 d . . . . .
H225 H 0.554528 0.604905 0.125378 0.026 Uiso 1 1 calc R U . . .
C226 C 0.5632(2) 0.6459(8) 0.2669(5) 0.0197(11) Uani 1 1 d . . . . .
H226 H 0.542250 0.560646 0.265710 0.024 Uiso 1 1 calc R U . . .
C227 C 0.6115(2) 0.8210(10) 0.0935(5) 0.0271(14) Uani 1 1 d . . . . .
H22A H 0.628428 0.725167 0.085698 0.033 Uiso 1 1 calc R U . . .
H22B H 0.634680 0.912276 0.107980 0.033 Uiso 1 1 calc R U . . .
C228 C 0.5633(3) 0.8522(10) -0.0078(5) 0.0304(14) Uani 1 1 d . . . . .
H22C H 0.572288 0.870737 -0.061940 0.046 Uiso 1 1 calc R U . . .
H22D H 0.545925 0.946184 -0.000736 0.046 Uiso 1 1 calc R U . . .
H22E H 0.540939 0.759490 -0.025232 0.046 Uiso 1 1 calc R U . . .
O1 O 0.4697(2) 0.1063(10) 0.6610(5) 0.0515(18) Uani 1 1 d . . . . .
H1 H 0.479561 0.198144 0.656585 0.062 Uiso 1 1 calc R U . . .
C1 C 0.5027(3) 0.0408(9) 0.7565(6) 0.0441(19) Uani 1 1 d . . . . .
H1A H 0.505236 0.112570 0.810469 0.066 Uiso 1 1 calc R U . . .
H1B H 0.536142 0.026838 0.761797 0.066 Uiso 1 1 calc R U . . .
H1C H 0.489810 -0.062791 0.763796 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O12 2.283(4) . ?
Yb1 O12 2.283(4) 2_656 ?
Yb1 O22 2.290(5) . ?
Yb1 O22 2.290(4) 2_656 ?
Yb1 O11 2.317(4) 2_656 ?
Yb1 O11 2.317(4) . ?
Yb1 O21 2.317(4) . ?
Yb1 O21 2.317(4) 2_656 ?
Yb1 Cs1 4.1063(11) 1_565 ?
Yb1 Cs1 4.2899(11) . ?
Cs1 O1 3.093(9) . ?
Cs1 O1 3.093(9) 2_656 ?
Cs1 O21 3.384(5) 2_646 ?
Cs1 O21 3.384(5) 1_545 ?
Cs1 O22 3.476(5) 1_545 ?
Cs1 O22 3.476(5) 2_646 ?
Cs1 O11 3.519(5) 2_656 ?
Cs1 O11 3.519(5) . ?
Cs1 C210 3.607(5) 2_646 ?
Cs1 C210 3.607(5) 1_545 ?
Cs1 O12 3.623(5) 2_656 ?
Cs1 O12 3.623(5) . ?
O11 C110 1.270(7) . ?
O12 C120 1.288(6) . ?
C10 C120 1.396(8) . ?
C10 C110 1.418(11) . ?
C110 C111 1.508(9) . ?
C111 C116 1.377(9) . ?
C111 C112 1.395(8) . ?
C112 C113 1.382(8) . ?
C113 C114 1.382(10) . ?
C114 C115 1.399(8) . ?
C114 C117 1.517(9) . ?
C115 C116 1.399(9) . ?
C117 C118 1.533(10) . ?
C120 C121 1.493(8) . ?
C121 C126 1.389(9) . ?
C121 C122 1.391(8) . ?
C122 C123 1.396(9) . ?
C123 C124 1.394(9) . ?
C124 C125 1.404(9) . ?
C124 C127 1.506(10) . ?
C125 C126 1.386(9) . ?
C127 C128 1.554(11) . ?
O21 C210 1.272(7) . ?
O22 C220 1.273(6) . ?
C20 C210 1.384(11) . ?
C20 C220 1.409(8) . ?
C210 C211 1.507(9) . ?
C211 C216 1.385(9) . ?
C211 C212 1.409(7) . ?
C212 C213 1.392(8) . ?
C213 C214 1.392(9) . ?
C214 C215 1.398(8) . ?
C214 C217 1.526(8) . ?
C215 C216 1.392(8) . ?
C217 C218 1.516(11) . ?
C220 C221 1.490(8) . ?
C221 C226 1.396(9) . ?
C221 C222 1.401(8) . ?
C222 C223 1.390(8) . ?
C223 C224 1.378(9) . ?
C224 C225 1.413(9) . ?
C224 C227 1.515(9) . ?
C225 C226 1.386(9) . ?
C227 C228 1.541(9) . ?
O1 C1 1.405(9) . ?

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
O12 Yb1 O12 115.2(2) . 2_656 ?
O12 Yb1 O22 81.66(14) . . ?
O12 Yb1 O22 135.71(13) 2_656 . ?
O12 Yb1 O22 135.71(13) . 2_656 ?
O12 Yb1 O22 81.66(14) 2_656 2_656 ?
O22 Yb1 O22 115.6(3) . 2_656 ?
O12 Yb1 O11 71.86(14) . 2_656 ?
O12 Yb1 O11 72.42(16) 2_656 2_656 ?
O22 Yb1 O11 75.45(17) . 2_656 ?
O22 Yb1 O11 149.51(15) 2_656 2_656 ?
O12 Yb1 O11 72.42(16) . . ?
O12 Yb1 O11 71.86(14) 2_656 . ?
O22 Yb1 O11 149.51(15) . . ?
O22 Yb1 O11 75.44(17) 2_656 . ?
O11 Yb1 O11 110.1(2) 2_656 . ?
O12 Yb1 O21 148.78(14) . . ?
O12 Yb1 O21 75.62(15) 2_656 . ?
O22 Yb1 O21 72.06(16) . . ?
O22 Yb1 O21 72.80(15) 2_656 . ?
O11 Yb1 O21 85.21(14) 2_656 . ?
O11 Yb1 O21 137.09(13) . . ?
O12 Yb1 O21 75.62(15) . 2_656 ?
O12 Yb1 O21 148.78(14) 2_656 2_656 ?
O22 Yb1 O21 72.80(15) . 2_656 ?
O22 Yb1 O21 72.06(15) 2_656 2_656 ?
O11 Yb1 O21 137.09(13) 2_656 2_656 ?
O11 Yb1 O21 85.21(14) . 2_656 ?
O21 Yb1 O21 111.0(2) . 2_656 ?
O12 Yb1 Cs1 122.38(12) . 1_565 ?
O12 Yb1 Cs1 122.38(12) 2_656 1_565 ?
O22 Yb1 Cs1 57.80(13) . 1_565 ?
O22 Yb1 Cs1 57.80(13) 2_656 1_565 ?
O11 Yb1 Cs1 124.94(12) 2_656 1_565 ?
O11 Yb1 Cs1 124.94(12) . 1_565 ?
O21 Yb1 Cs1 55.49(11) . 1_565 ?
O21 Yb1 Cs1 55.49(11) 2_656 1_565 ?
O12 Yb1 Cs1 57.62(12) . . ?
O12 Yb1 Cs1 57.62(12) 2_656 . ?
O22 Yb1 Cs1 122.20(13) . . ?
O22 Yb1 Cs1 122.20(13) 2_656 . ?
O11 Yb1 Cs1 55.06(12) 2_656 . ?
O11 Yb1 Cs1 55.06(12) . . ?
O21 Yb1 Cs1 124.51(11) . . ?
O21 Yb1 Cs1 124.51(11) 2_656 . ?
Cs1 Yb1 Cs1 180.0 1_565 . ?
O1 Cs1 O1 145.0(3) . 2_656 ?
O1 Cs1 O21 110.03(15) . 2_646 ?
O1 Cs1 O21 98.86(15) 2_656 2_646 ?
O1 Cs1 O21 98.86(15) . 1_545 ?
O1 Cs1 O21 110.03(15) 2_656 1_545 ?
O21 Cs1 O21 68.69(14) 2_646 1_545 ?
O1 Cs1 O22 140.56(16) . 1_545 ?
O1 Cs1 O22 74.15(15) 2_656 1_545 ?
O21 Cs1 O22 46.95(9) 2_646 1_545 ?
O21 Cs1 O22 46.51(11) 1_545 1_545 ?
O1 Cs1 O22 74.15(15) . 2_646 ?
O1 Cs1 O22 140.56(16) 2_656 2_646 ?
O21 Cs1 O22 46.51(11) 2_646 2_646 ?
O21 Cs1 O22 46.95(9) 1_545 2_646 ?
O22 Cs1 O22 67.77(15) 1_545 2_646 ?
O1 Cs1 O11 95.52(16) . 2_656 ?
O1 Cs1 O11 52.95(15) 2_656 2_656 ?
O21 Cs1 O11 151.52(9) 2_646 2_656 ?
O21 Cs1 O11 120.75(8) 1_545 2_656 ?
O22 Cs1 O11 117.23(10) 1_545 2_656 ?
O22 Cs1 O11 160.10(10) 2_646 2_656 ?
O1 Cs1 O11 52.95(15) . . ?
O1 Cs1 O11 95.53(16) 2_656 . ?
O21 Cs1 O11 120.75(8) 2_646 . ?
O21 Cs1 O11 151.52(9) 1_545 . ?
O22 Cs1 O11 160.10(10) 1_545 . ?
O22 Cs1 O11 117.23(10) 2_646 . ?
O11 Cs1 O11 65.31(14) 2_656 . ?
O1 Cs1 C210 94.39(17) . 2_646 ?
O1 Cs1 C210 107.72(17) 2_656 2_646 ?
O21 Cs1 C210 20.64(11) 2_646 2_646 ?
O21 Cs1 C210 83.69(12) 1_545 2_646 ?
O22 Cs1 C210 67.55(11) 1_545 2_646 ?
O22 Cs1 C210 47.97(13) 2_646 2_646 ?
O11 Cs1 C210 151.62(13) 2_656 2_646 ?
O11 Cs1 C210 100.74(11) . 2_646 ?
O1 Cs1 C210 107.72(17) . 1_545 ?
O1 Cs1 C210 94.38(17) 2_656 1_545 ?
O21 Cs1 C210 83.69(12) 2_646 1_545 ?
O21 Cs1 C210 20.64(11) 1_545 1_545 ?
O22 Cs1 C210 47.97(13) 1_545 1_545 ?
O22 Cs1 C210 67.55(11) 2_646 1_545 ?
O11 Cs1 C210 100.74(11) 2_656 1_545 ?
O11 Cs1 C210 151.62(13) . 1_545 ?
C210 Cs1 C210 101.42(17) 2_646 1_545 ?
O1 Cs1 O12 50.98(15) . 2_656 ?
O1 Cs1 O12 96.92(15) 2_656 2_656 ?
O21 Cs1 O12 159.57(9) 2_646 2_656 ?
O21 Cs1 O12 117.44(9) 1_545 2_656 ?
O22 Cs1 O12 151.83(8) 1_545 2_656 ?
O22 Cs1 O12 121.60(8) 2_646 2_656 ?
O11 Cs1 O12 44.70(10) 2_656 2_656 ?
O11 Cs1 O12 44.38(9) . 2_656 ?
C210 Cs1 O12 139.77(12) 2_646 2_656 ?
C210 Cs1 O12 107.98(12) 1_545 2_656 ?
O1 Cs1 O12 96.92(15) . . ?
O1 Cs1 O12 50.98(15) 2_656 . ?
O21 Cs1 O12 117.44(9) 2_646 . ?
O21 Cs1 O12 159.57(9) 1_545 . ?
O22 Cs1 O12 121.60(8) 1_545 . ?
O22 Cs1 O12 151.83(8) 2_646 . ?
O11 Cs1 O12 44.38(9) 2_656 . ?
O11 Cs1 O12 44.70(10) . . ?
C210 Cs1 O12 107.98(12) 2_646 . ?
C210 Cs1 O12 139.77(12) 1_545 . ?
O12 Cs1 O12 64.32(14) 2_656 . ?
C110 O11 Yb1 132.4(5) . . ?
C110 O11 Cs1 93.6(4) . . ?
Yb1 O11 Cs1 92.28(13) . . ?
C120 O12 Yb1 129.8(4) . . ?
C120 O12 Cs1 96.2(4) . . ?
Yb1 O12 Cs1 90.22(13) . . ?
C120 C10 C110 122.6(5) . . ?
O11 C110 C10 123.5(6) . . ?
O11 C110 C111 116.3(7) . . ?
C10 C110 C111 120.2(5) . . ?
O11 C110 Cs1 67.0(3) . . ?
C10 C110 Cs1 88.6(4) . . ?
C111 C110 Cs1 115.8(4) . . ?
C116 C111 C112 118.3(6) . . ?
C116 C111 C110 119.0(5) . . ?
C112 C111 C110 122.6(6) . . ?
C113 C112 C111 120.7(6) . . ?
C114 C113 C112 121.7(5) . . ?
C113 C114 C115 117.5(5) . . ?
C113 C114 C117 122.0(5) . . ?
C115 C114 C117 120.3(6) . . ?
C116 C115 C114 120.8(6) . . ?
C111 C116 C115 120.8(5) . . ?
C114 C117 C118 115.0(5) . . ?
O12 C120 C10 125.0(6) . . ?
O12 C120 C121 115.2(5) . . ?
C10 C120 C121 119.8(5) . . ?
C126 C121 C122 118.7(6) . . ?
C126 C121 C120 117.9(5) . . ?
C122 C121 C120 123.4(5) . . ?
C121 C122 C123 120.6(6) . . ?
C124 C123 C122 120.7(5) . . ?
C123 C124 C125 118.2(6) . . ?
C123 C124 C127 121.1(6) . . ?
C125 C124 C127 120.6(6) . . ?
C126 C125 C124 120.6(6) . . ?
C125 C126 C121 121.1(6) . . ?
C124 C127 C128 112.8(6) . . ?
C210 O21 Yb1 134.5(5) . . ?
C210 O21 Cs1 89.6(3) . 1_565 ?
Yb1 O21 Cs1 90.16(12) . 1_565 ?
C220 O22 Yb1 134.7(4) . . ?
C220 O22 Cs1 89.5(3) . 1_565 ?
Yb1 O22 Cs1 88.32(14) . 1_565 ?
C210 C20 C220 123.3(5) . . ?
C210 C20 Cs1 73.4(3) . 1_565 ?
C220 C20 Cs1 76.8(3) . 1_565 ?
O21 C210 C20 124.1(6) . . ?
O21 C210 C211 115.3(6) . . ?
C20 C210 C211 120.6(5) . . ?
O21 C210 Cs1 69.7(3) . 1_565 ?
C20 C210 Cs1 85.0(4) . 1_565 ?
C211 C210 Cs1 115.0(3) . 1_565 ?
C216 C211 C212 118.2(5) . . ?
C216 C211 C210 119.3(5) . . ?
C212 C211 C210 122.5(6) . . ?
C213 C212 C211 120.5(6) . . ?
C212 C213 C214 121.3(5) . . ?
C213 C214 C215 117.7(5) . . ?
C213 C214 C217 119.9(5) . . ?
C215 C214 C217 122.4(6) . . ?
C216 C215 C214 121.4(6) . . ?
C211 C216 C215 120.8(5) . . ?
C218 C217 C214 116.1(6) . . ?
O22 C220 C20 123.9(6) . . ?
O22 C220 C221 116.1(5) . . ?
C20 C220 C221 120.0(5) . . ?
O22 C220 Cs1 70.3(3) . 1_565 ?
C20 C220 Cs1 81.4(4) . 1_565 ?
C221 C220 Cs1 120.9(4) . 1_565 ?
C226 C221 C222 118.4(5) . . ?
C226 C221 C220 118.2(5) . . ?
C222 C221 C220 123.4(6) . . ?
C223 C222 C221 120.4(6) . . ?
C224 C223 C222 121.8(6) . . ?
C223 C224 C225 117.9(6) . . ?
C223 C224 C227 121.7(6) . . ?
C225 C224 C227 120.4(6) . . ?
C226 C225 C224 120.7(6) . . ?
C225 C226 C221 120.8(5) . . ?
C224 C227 C228 114.0(5) . . ?
C1 O1 Cs1 110.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O11 C110 C10 24.5(10) . . . . ?
Cs1 O11 C110 C10 -71.9(6) . . . . ?
Yb1 O11 C110 C111 -155.1(5) . . . . ?
Cs1 O11 C110 C111 108.5(5) . . . . ?
Yb1 O11 C110 Cs1 96.4(5) . . . . ?
C120 C10 C110 O11 1.0(11) . . . . ?
C120 C10 C110 C111 -179.5(6) . . . . ?
C120 C10 C110 Cs1 -60.1(6) . . . . ?
O11 C110 C111 C116 15.3(9) . . . . ?
C10 C110 C111 C116 -164.4(6) . . . . ?
Cs1 C110 C111 C116 91.1(6) . . . . ?
O11 C110 C111 C112 -166.7(6) . . . . ?
C10 C110 C111 C112 13.7(10) . . . . ?
Cs1 C110 C111 C112 -90.8(6) . . . . ?
C116 C111 C112 C113 1.3(10) . . . . ?
C110 C111 C112 C113 -176.8(6) . . . . ?
C111 C112 C113 C114 0.7(10) . . . . ?
C112 C113 C114 C115 -1.9(10) . . . . ?
C112 C113 C114 C117 175.2(6) . . . . ?
C113 C114 C115 C116 1.2(9) . . . . ?
C117 C114 C115 C116 -176.0(6) . . . . ?
C112 C111 C116 C115 -2.1(10) . . . . ?
C110 C111 C116 C115 176.1(6) . . . . ?
C114 C115 C116 C111 0.8(10) . . . . ?
C113 C114 C117 C118 120.4(8) . . . . ?
C115 C114 C117 C118 -62.6(8) . . . . ?
Yb1 O12 C120 C10 -35.3(9) . . . . ?
Cs1 O12 C120 C10 60.1(6) . . . . ?
Yb1 O12 C120 C121 143.9(4) . . . . ?
Cs1 O12 C120 C121 -120.7(5) . . . . ?
C110 C10 C120 O12 4.6(10) . . . . ?
C110 C10 C120 C121 -174.5(6) . . . . ?
O12 C120 C121 C126 -28.1(8) . . . . ?
C10 C120 C121 C126 151.2(6) . . . . ?
O12 C120 C121 C122 150.6(6) . . . . ?
C10 C120 C121 C122 -30.2(9) . . . . ?
C126 C121 C122 C123 1.7(9) . . . . ?
C120 C121 C122 C123 -177.0(6) . . . . ?
C121 C122 C123 C124 -0.4(10) . . . . ?
C122 C123 C124 C125 -1.3(10) . . . . ?
C122 C123 C124 C127 179.5(7) . . . . ?
C123 C124 C125 C126 1.9(11) . . . . ?
C127 C124 C125 C126 -178.9(7) . . . . ?
C124 C125 C126 C121 -0.6(11) . . . . ?
C122 C121 C126 C125 -1.1(10) . . . . ?
C120 C121 C126 C125 177.6(6) . . . . ?
C123 C124 C127 C128 -117.7(7) . . . . ?
C125 C124 C127 C128 63.1(10) . . . . ?
Yb1 O21 C210 C20 21.0(9) . . . . ?
Cs1 O21 C210 C20 -68.8(6) 1_565 . . . ?
Yb1 O21 C210 C211 -161.3(4) . . . . ?
Cs1 O21 C210 C211 108.8(4) 1_565 . . . ?
Yb1 O21 C210 Cs1 89.8(4) . . . 1_565 ?
C220 C20 C210 O21 0.2(11) . . . . ?
Cs1 C20 C210 O21 61.4(5) 1_565 . . . ?
C220 C20 C210 C211 -177.3(6) . . . . ?
Cs1 C20 C210 C211 -116.1(5) 1_565 . . . ?
C220 C20 C210 Cs1 -61.2(7) . . . 1_565 ?
O21 C210 C211 C216 -6.5(8) . . . . ?
C20 C210 C211 C216 171.2(6) . . . . ?
Cs1 C210 C211 C216 71.8(6) 1_565 . . . ?
O21 C210 C211 C212 175.0(5) . . . . ?
C20 C210 C211 C212 -7.2(8) . . . . ?
Cs1 C210 C211 C212 -106.6(5) 1_565 . . . ?
C216 C211 C212 C213 -1.4(9) . . . . ?
C210 C211 C212 C213 177.1(5) . . . . ?
C211 C212 C213 C214 0.2(9) . . . . ?
C212 C213 C214 C215 1.8(9) . . . . ?
C212 C213 C214 C217 -175.1(6) . . . . ?
C213 C214 C215 C216 -2.6(10) . . . . ?
C217 C214 C215 C216 174.2(6) . . . . ?
C212 C211 C216 C215 0.6(9) . . . . ?
C210 C211 C216 C215 -177.9(6) . . . . ?
C214 C215 C216 C211 1.4(10) . . . . ?
C213 C214 C217 C218 -152.8(6) . . . . ?
C215 C214 C217 C218 30.5(9) . . . . ?
Yb1 O22 C220 C20 -22.8(9) . . . . ?
Cs1 O22 C220 C20 64.4(6) 1_565 . . . ?
Yb1 O22 C220 C221 157.2(5) . . . . ?
Cs1 O22 C220 C221 -115.6(5) 1_565 . . . ?
Yb1 O22 C220 Cs1 -87.2(5) . . . 1_565 ?
C210 C20 C220 O22 0.4(11) . . . . ?
Cs1 C20 C220 O22 -59.2(6) 1_565 . . . ?
C210 C20 C220 C221 -179.6(6) . . . . ?
Cs1 C20 C220 C221 120.8(5) 1_565 . . . ?
C210 C20 C220 Cs1 59.6(7) . . . 1_565 ?
O22 C220 C221 C226 -29.1(8) . . . . ?
C20 C220 C221 C226 150.9(6) . . . . ?
Cs1 C220 C221 C226 -110.8(6) 1_565 . . . ?
O22 C220 C221 C222 149.5(6) . . . . ?
C20 C220 C221 C222 -30.6(9) . . . . ?
Cs1 C220 C221 C222 67.8(6) 1_565 . . . ?
C226 C221 C222 C223 -0.1(9) . . . . ?
C220 C221 C222 C223 -178.6(5) . . . . ?
C221 C222 C223 C224 0.5(9) . . . . ?
C222 C223 C224 C225 -0.4(9) . . . . ?
C222 C223 C224 C227 -178.5(6) . . . . ?
C223 C224 C225 C226 -0.1(9) . . . . ?
C227 C224 C225 C226 177.9(6) . . . . ?
C224 C225 C226 C221 0.6(9) . . . . ?
C222 C221 C226 C225 -0.5(9) . . . . ?
C220 C221 C226 C225 178.1(5) . . . . ?
C223 C224 C227 C228 -122.5(7) . . . . ?
C225 C224 C227 C228 59.5(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O11 0.84 2.46 2.972(8) 120.2 . yes
O1 H1 O12 0.84 2.16 2.930(8) 152.4 2_656 yes

_refine_diff_density_max         5.529
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_mxm268la
_database_code_depnum_ccdc_archive 'CCDC 1846435'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 O3'
_chemical_formula_sum            'C34 H40 O3'
_chemical_formula_weight         496.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.7501(3)
_cell_length_b                   10.0565(2)
_cell_length_c                   22.7503(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.672(2)
_cell_angle_gamma                90
_cell_volume                     2890.96(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5966
_cell_measurement_theta_min      3.901
_cell_measurement_theta_max      67.143
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1036523
_diffrn_orient_matrix_UB_12      0.0156703
_diffrn_orient_matrix_UB_13      -0.0272139
_diffrn_orient_matrix_UB_21      0.0641331
_diffrn_orient_matrix_UB_22      -0.0158973
_diffrn_orient_matrix_UB_23      0.0619596
_diffrn_orient_matrix_UB_31      0.0038591
_diffrn_orient_matrix_UB_32      -0.1515775
_diffrn_orient_matrix_UB_33      -0.0092828

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.553
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93155
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            25300
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.775
_diffrn_reflns_theta_max         67.291
_diffrn_reflns_theta_full        67.291
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5149
_reflns_number_gt                3870
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0550P)²+0.8900P] 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         5149
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18994(13) 0.19945(16) 0.30037(7) 0.0262(4) Uani 1 1 d . . . . .
H1 H 0.2155 0.2719 0.2757 0.031 Uiso 1 1 calc R U . . .
O1 O 0.18387(10) -0.02826(11) 0.27060(5) 0.0314(3) Uani 1 1 d . . . . .
O2 O 0.26419(10) 0.12772(12) 0.39658(5) 0.0326(3) Uani 1 1 d . . . . .
O3 O 0.02279(10) 0.18673(12) 0.33598(6) 0.0346(3) Uani 1 1 d . . . . .
C10 C 0.14952(13) 0.08321(16) 0.26020(7) 0.0265(4) Uani 1 1 d . . . . .
C11 C 0.06929(13) 0.11214(16) 0.20797(7) 0.0262(4) Uani 1 1 d . . . . .
C12 C 0.04249(15) 0.24093(17) 0.18887(8) 0.0321(4) Uani 1 1 d . . . . .
H12 H 0.0749 0.3147 0.2102 0.039 Uiso 1 1 calc R U . . .
C13 C -0.03085(15) 0.26253(17) 0.13912(8) 0.0327(4) Uani 1 1 d . . . . .
H13 H -0.0480 0.3512 0.1270 0.039 Uiso 1 1 calc R U . . .
C14 C -0.08008(14) 0.15728(17) 0.10648(7) 0.0289(4) Uani 1 1 d . . . . .
C15 C -0.05277(14) 0.02847(17) 0.12626(8) 0.0300(4) Uani 1 1 d . . . . .
H15 H -0.0851 -0.0454 0.1050 0.036 Uiso 1 1 calc R U . . .
C16 C 0.02006(14) 0.00619(17) 0.17591(8) 0.0287(4) Uani 1 1 d . . . . .
H16 H 0.0367 -0.0824 0.1883 0.034 Uiso 1 1 calc R U . . .
C20 C 0.28131(14) 0.15303(15) 0.34651(7) 0.0265(4) Uani 1 1 d . . . . .
C21 C 0.38926(13) 0.14632(15) 0.32929(7) 0.0258(4) Uani 1 1 d . . . . .
C22 C 0.40877(14) 0.15422(16) 0.27064(7) 0.0281(4) Uani 1 1 d . . . . .
H22 H 0.3512 0.1605 0.2396 0.034 Uiso 1 1 calc R U . . .
C23 C 0.51186(14) 0.15302(16) 0.25704(7) 0.0277(4) Uani 1 1 d . . . . .
H23 H 0.5235 0.1566 0.2167 0.033 Uiso 1 1 calc R U . . .
C24 C 0.59844(13) 0.14667(15) 0.30136(7) 0.0259(4) Uani 1 1 d . . . . .
C25 C 0.57772(14) 0.13819(16) 0.36028(8) 0.0282(4) Uani 1 1 d . . . . .
H25 H 0.6352 0.1337 0.3914 0.034 Uiso 1 1 calc R U . . .
C26 C 0.47556(14) 0.13621(16) 0.37388(7) 0.0277(4) Uani 1 1 d . . . . .
H26 H 0.4637 0.1279 0.4141 0.033 Uiso 1 1 calc R U . . .
C30 C 0.10132(13) 0.25335(17) 0.33306(7) 0.0274(4) Uani 1 1 d . . . . .
C31 C 0.11580(14) 0.38728(16) 0.36126(7) 0.0270(4) Uani 1 1 d . . . . .
C32 C 0.20721(14) 0.46226(17) 0.36102(7) 0.0287(4) Uani 1 1 d . . . . .
H32 H 0.2633 0.4285 0.3418 0.034 Uiso 1 1 calc R U . . .
C33 C 0.21782(15) 0.58548(17) 0.38842(8) 0.0316(4) Uani 1 1 d . . . . .
H33 H 0.2816 0.6342 0.3881 0.038 Uiso 1 1 calc R U . . .
C34 C 0.13676(15) 0.63948(17) 0.41646(7) 0.0319(4) Uani 1 1 d . . . . .
C35 C 0.04476(15) 0.56290(19) 0.41620(8) 0.0350(4) Uani 1 1 d . . . . .
H35 H -0.0119 0.5968 0.4350 0.042 Uiso 1 1 calc R U . . .
C36 C 0.03429(14) 0.43964(18) 0.38943(8) 0.0320(4) Uani 1 1 d . . . . .
H36 H -0.0289 0.3900 0.3902 0.038 Uiso 1 1 calc R U . . .
C140 C -0.15902(15) 0.17914(18) 0.05047(8) 0.0336(4) Uani 1 1 d . . . . .
C141 C -0.1940(3) 0.3242(3) 0.04308(11) 0.0747(9) Uani 1 1 d . . . . .
H14A H -0.2275 0.3517 0.0775 0.112 Uiso 1 1 calc R U . . .
H14B H -0.2448 0.3335 0.0070 0.112 Uiso 1 1 calc R U . . .
H14C H -0.1322 0.3805 0.0400 0.112 Uiso 1 1 calc R U . . .
C142 C -0.10555(18) 0.1405(2) -0.00316(9) 0.0471(5) Uani 1 1 d . . . . .
H14D H -0.1542 0.1566 -0.0396 0.071 Uiso 1 1 calc R U . . .
H14E H -0.0866 0.0460 -0.0006 0.071 Uiso 1 1 calc R U . . .
H14F H -0.0414 0.1939 -0.0037 0.071 Uiso 1 1 calc R U . . .
C143 C -0.25682(19) 0.0934(3) 0.05150(11) 0.0717(8) Uani 1 1 d . . . . .
H14G H -0.2907 0.1158 0.0864 0.108 Uiso 1 1 calc R U . . .
H14H H -0.2363 -0.0006 0.0532 0.108 Uiso 1 1 calc R U . . .
H14I H -0.3065 0.1096 0.0155 0.108 Uiso 1 1 calc R U . . .
C240 C 0.71258(14) 0.15437(16) 0.28836(8) 0.0287(4) Uani 1 1 d . . . . .
C241 C 0.71944(15) 0.15231(18) 0.22161(8) 0.0346(4) Uani 1 1 d . . . . .
H24A H 0.6823 0.2298 0.2028 0.052 Uiso 1 1 calc R U . . .
H24B H 0.6866 0.0708 0.2042 0.052 Uiso 1 1 calc R U . . .
H24C H 0.7939 0.1550 0.2151 0.052 Uiso 1 1 calc R U . . .
C242 C 0.76054(15) 0.28549(17) 0.31414(9) 0.0341(4) Uani 1 1 d . . . . .
H24D H 0.7174 0.3602 0.2971 0.051 Uiso 1 1 calc R U . . .
H24E H 0.8328 0.2948 0.3044 0.051 Uiso 1 1 calc R U . . .
H24F H 0.7621 0.2851 0.3573 0.051 Uiso 1 1 calc R U . . .
C243 C 0.77703(14) 0.03694(17) 0.31765(9) 0.0342(4) Uani 1 1 d . . . . .
H24G H 0.7430 -0.0469 0.3038 0.051 Uiso 1 1 calc R U . . .
H24H H 0.7802 0.0431 0.3608 0.051 Uiso 1 1 calc R U . . .
H24I H 0.8489 0.0398 0.3069 0.051 Uiso 1 1 calc R U . . .
C340 C 0.14473(17) 0.77760(18) 0.44491(9) 0.0402(5) Uani 1 1 d . . . . .
C341 C 0.2580(2) 0.8299(2) 0.45315(12) 0.0568(6) Uani 1 1 d . . . . .
H34A H 0.2828 0.8386 0.4144 0.085 Uiso 1 1 calc R U . . .
H34B H 0.3039 0.7677 0.4778 0.085 Uiso 1 1 calc R U . . .
H34C H 0.2602 0.9170 0.4726 0.085 Uiso 1 1 calc R U . . .
C342 C 0.0744(2) 0.8726(2) 0.40421(10) 0.0487(5) Uani 1 1 d . . . . .
H34D H 0.0973 0.8729 0.3648 0.073 Uiso 1 1 calc R U . . .
H34E H 0.0803 0.9626 0.4209 0.073 Uiso 1 1 calc R U . . .
H34F H 0.0006 0.8429 0.4010 0.073 Uiso 1 1 calc R U . . .
C343 C 0.1054(2) 0.7738(2) 0.50592(10) 0.0598(7) Uani 1 1 d . . . . .
H34G H 0.1476 0.7096 0.5315 0.090 Uiso 1 1 calc R U . . .
H34H H 0.0309 0.7469 0.5011 0.090 Uiso 1 1 calc R U . . .
H34I H 0.1127 0.8622 0.5241 0.090 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.530(2) . ?
C1 C30 1.532(2) . ?
C1 C20 1.533(2) . ?
C1 H1 1.0000 . ?
O1 C10 1.215(2) . ?
O2 C20 1.215(2) . ?
O3 C30 1.214(2) . ?
C10 C11 1.489(2) . ?
C11 C16 1.392(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(2) . ?
C14 C140 1.530(2) . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C20 C21 1.482(2) . ?
C21 C22 1.392(2) . ?
C21 C26 1.397(2) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(2) . ?
C24 C240 1.525(2) . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C30 C31 1.493(2) . ?
C31 C32 1.389(2) . ?
C31 C36 1.395(3) . ?
C32 C33 1.386(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(3) . ?
C34 C340 1.530(3) . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C140 C143 1.519(3) . ?
C140 C142 1.525(3) . ?
C140 C141 1.528(3) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C240 C241 1.533(3) . ?
C240 C242 1.537(2) . ?
C240 C243 1.539(2) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C242 H24D 0.9800 . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?
C243 H24G 0.9800 . ?
C243 H24H 0.9800 . ?
C243 H24I 0.9800 . ?
C340 C341 1.526(3) . ?
C340 C342 1.534(3) . ?
C340 C343 1.538(3) . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 0.9800 . ?
C342 H34D 0.9800 . ?
C342 H34E 0.9800 . ?
C342 H34F 0.9800 . ?
C343 H34G 0.9800 . ?
C343 H34H 0.9800 . ?
C343 H34I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C30 110.41(13) . . ?
C10 C1 C20 109.93(13) . . ?
C30 C1 C20 108.52(13) . . ?
C10 C1 H1 109.3 . . ?
C30 C1 H1 109.3 . . ?
C20 C1 H1 109.3 . . ?
O1 C10 C11 121.79(15) . . ?
O1 C10 C1 120.30(15) . . ?
C11 C10 C1 117.90(14) . . ?
C16 C11 C12 118.24(16) . . ?
C16 C11 C10 118.81(15) . . ?
C12 C11 C10 122.94(15) . . ?
C13 C12 C11 120.72(16) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.54(16) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 117.16(16) . . ?
C13 C14 C140 122.28(15) . . ?
C15 C14 C140 120.55(15) . . ?
C16 C15 C14 121.61(16) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C11 120.73(16) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O2 C20 C21 121.84(15) . . ?
O2 C20 C1 119.37(15) . . ?
C21 C20 C1 118.73(14) . . ?
C22 C21 C26 118.42(16) . . ?
C22 C21 C20 122.81(15) . . ?
C26 C21 C20 118.72(15) . . ?
C23 C22 C21 120.55(16) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.37(16) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 117.52(16) . . ?
C23 C24 C240 122.80(15) . . ?
C25 C24 C240 119.63(15) . . ?
C26 C25 C24 121.29(16) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 120.80(16) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
O3 C30 C31 122.00(16) . . ?
O3 C30 C1 119.90(15) . . ?
C31 C30 C1 118.09(14) . . ?
C32 C31 C36 118.29(16) . . ?
C32 C31 C30 122.95(15) . . ?
C36 C31 C30 118.75(15) . . ?
C33 C32 C31 121.03(17) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 121.33(17) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 117.04(16) . . ?
C33 C34 C340 122.37(17) . . ?
C35 C34 C340 120.56(17) . . ?
C36 C35 C34 121.79(17) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C31 120.52(17) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C143 C140 C142 108.84(19) . . ?
C143 C140 C141 108.4(2) . . ?
C142 C140 C141 108.09(18) . . ?
C143 C140 C14 110.83(16) . . ?
C142 C140 C14 108.35(15) . . ?
C141 C140 C14 112.25(16) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C24 C240 C241 111.92(15) . . ?
C24 C240 C242 108.12(14) . . ?
C241 C240 C242 108.50(14) . . ?
C24 C240 C243 110.21(14) . . ?
C241 C240 C243 108.71(14) . . ?
C242 C240 C243 109.33(15) . . ?
C240 C241 H24A 109.5 . . ?
C240 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C240 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C240 C242 H24D 109.5 . . ?
C240 C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
C240 C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
C240 C243 H24G 109.5 . . ?
C240 C243 H24H 109.5 . . ?
H24G C243 H24H 109.5 . . ?
C240 C243 H24I 109.5 . . ?
H24G C243 H24I 109.5 . . ?
H24H C243 H24I 109.5 . . ?
C341 C340 C34 111.93(17) . . ?
C341 C340 C342 109.11(18) . . ?
C34 C340 C342 108.02(16) . . ?
C341 C340 C343 108.37(19) . . ?
C34 C340 C343 110.35(16) . . ?
C342 C340 C343 109.01(18) . . ?
C340 C341 H34A 109.5 . . ?
C340 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
C340 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C340 C342 H34D 109.5 . . ?
C340 C342 H34E 109.5 . . ?
H34D C342 H34E 109.5 . . ?
C340 C342 H34F 109.5 . . ?
H34D C342 H34F 109.5 . . ?
H34E C342 H34F 109.5 . . ?
C340 C343 H34G 109.5 . . ?
C340 C343 H34H 109.5 . . ?
H34G C343 H34H 109.5 . . ?
C340 C343 H34I 109.5 . . ?
H34G C343 H34I 109.5 . . ?
H34H C343 H34I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 C1 C10 O1 -113.74(17) . . . . ?
C20 C1 C10 O1 5.9(2) . . . . ?
C30 C1 C10 C11 67.47(18) . . . . ?
C20 C1 C10 C11 -172.84(14) . . . . ?
O1 C10 C11 C16 10.5(3) . . . . ?
C1 C10 C11 C16 -170.69(15) . . . . ?
O1 C10 C11 C12 -168.19(17) . . . . ?
C1 C10 C11 C12 10.6(2) . . . . ?
C16 C11 C12 C13 -0.3(3) . . . . ?
C10 C11 C12 C13 178.43(17) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C12 C13 C14 C140 -178.31(17) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C140 C14 C15 C16 178.51(17) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
C10 C11 C16 C15 -178.30(16) . . . . ?
C10 C1 C20 O2 -100.15(17) . . . . ?
C30 C1 C20 O2 20.7(2) . . . . ?
C10 C1 C20 C21 82.62(17) . . . . ?
C30 C1 C20 C21 -156.54(14) . . . . ?
O2 C20 C21 C22 169.62(16) . . . . ?
C1 C20 C21 C22 -13.2(2) . . . . ?
O2 C20 C21 C26 -12.6(2) . . . . ?
C1 C20 C21 C26 164.51(14) . . . . ?
C26 C21 C22 C23 -0.5(2) . . . . ?
C20 C21 C22 C23 177.28(15) . . . . ?
C21 C22 C23 C24 -1.3(2) . . . . ?
C22 C23 C24 C25 1.5(2) . . . . ?
C22 C23 C24 C240 -175.86(15) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C240 C24 C25 C26 177.49(15) . . . . ?
C24 C25 C26 C21 -1.8(2) . . . . ?
C22 C21 C26 C25 2.0(2) . . . . ?
C20 C21 C26 C25 -175.84(15) . . . . ?
C10 C1 C30 O3 17.0(2) . . . . ?
C20 C1 C30 O3 -103.59(17) . . . . ?
C10 C1 C30 C31 -163.87(14) . . . . ?
C20 C1 C30 C31 75.59(17) . . . . ?
O3 C30 C31 C32 176.67(16) . . . . ?
C1 C30 C31 C32 -2.5(2) . . . . ?
O3 C30 C31 C36 -3.0(2) . . . . ?
C1 C30 C31 C36 177.83(15) . . . . ?
C36 C31 C32 C33 0.5(2) . . . . ?
C30 C31 C32 C33 -179.17(16) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C35 0.7(2) . . . . ?
C32 C33 C34 C340 -177.55(16) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C340 C34 C35 C36 178.18(17) . . . . ?
C34 C35 C36 C31 -0.3(3) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
C30 C31 C36 C35 179.77(16) . . . . ?
C13 C14 C140 C143 -133.7(2) . . . . ?
C15 C14 C140 C143 47.7(3) . . . . ?
C13 C14 C140 C142 107.0(2) . . . . ?
C15 C14 C140 C142 -71.6(2) . . . . ?
C13 C14 C140 C141 -12.3(3) . . . . ?
C15 C14 C140 C141 169.1(2) . . . . ?
C23 C24 C240 C241 -7.0(2) . . . . ?
C25 C24 C240 C241 175.63(14) . . . . ?
C23 C24 C240 C242 112.43(17) . . . . ?
C25 C24 C240 C242 -64.92(19) . . . . ?
C23 C24 C240 C243 -128.12(17) . . . . ?
C25 C24 C240 C243 54.5(2) . . . . ?
C33 C34 C340 C341 -15.0(3) . . . . ?
C35 C34 C340 C341 166.85(18) . . . . ?
C33 C34 C340 C342 105.2(2) . . . . ?
C35 C34 C340 C342 -73.0(2) . . . . ?
C33 C34 C340 C343 -135.8(2) . . . . ?
C35 C34 C340 C343 46.1(3) . . . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_mxm258la
_database_code_depnum_ccdc_archive 'CCDC 1846431'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT971_mxm258la            
;
PROBLEM: Check Calcd Residual Density  1.52A From     Cs1       4.82 eA-3  
RESPONSE: This could not be modelled as it is too close to the atom
          and no twinnig was observed.
;

_vrf_PLAT972_mxm258la            
;
PROBLEM: Check Calcd Residual Density  1.55A From     Eu1      -6.02 eA-3  
RESPONSE: This could not be modelled as it is too close to the atom.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H76 Cs Eu O8'
_chemical_formula_sum            'C76 H76 Cs Eu O8'
_chemical_formula_weight         1402.23

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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                   14.7842(3)
_cell_length_b                   29.7258(5)
_cell_length_c                   7.5735(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3328.34(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22902
_cell_measurement_theta_min      2.481
_cell_measurement_theta_max      32.219

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.536
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84244
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            65961
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.474
_diffrn_reflns_theta_max         32.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5842
_reflns_number_gt                4609
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0650P)²+40.0000P] 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         5842
_refine_ls_number_parameters     222
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1661
_refine_ls_wR_factor_gt          0.1589
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.2500 0.2500 0.2980(12) 0.01555(11) Uani 0.5 2 d S T P A 1
Cs1 Cs 0.2500 0.2500 0.7992(15) 0.01555(11) Uani 0.5 2 d S T P B 2
O1A O 0.3157(4) 0.1924(2) 0.4757(8) 0.0172(11) Uani 0.5 1 d . . P A 1
O2A O 0.3681(4) 0.2800(2) 0.4732(8) 0.0163(11) Uani 0.5 1 d . . P A 1
O1B O 0.3150(4) 0.19324(19) 0.6189(9) 0.0169(11) Uani 0.5 1 d . . P B 2
O2B O 0.3677(4) 0.2797(2) 0.6195(9) 0.0177(11) Uani 0.5 1 d . . P B 2
C1 C 0.4623(3) 0.21872(14) 0.5674(6) 0.0197(8) Uani 1 1 d . . . . .
H1 H 0.5238 0.2097 0.5755 0.024 Uiso 1 1 calc R U . B 2
C10 C 0.3967(3) 0.18516(16) 0.5673(11) 0.0418(17) Uani 1 1 d . . . . .
C11 C 0.4199(3) 0.13689(15) 0.5974(7) 0.0241(9) Uani 1 1 d . . . . .
C12 C 0.3495(3) 0.10773(16) 0.6439(8) 0.0285(10) Uani 1 1 d . . . . .
H12 H 0.2893 0.1188 0.6509 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3668(4) 0.06271(18) 0.6800(8) 0.0315(11) Uani 1 1 d . . . . .
C14 C 0.4549(4) 0.04683(18) 0.6657(8) 0.0343(12) Uani 1 1 d . . . . .
H14 H 0.4669 0.0160 0.6884 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5260(4) 0.07508(17) 0.6190(8) 0.0288(10) Uani 1 1 d . . . . .
C16 C 0.5077(3) 0.12031(15) 0.5839(7) 0.0235(9) Uani 1 1 d . . . . .
H16 H 0.5555 0.1399 0.5505 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2907(5) 0.0318(2) 0.7376(11) 0.0487(17) Uani 1 1 d . . . . .
H17A H 0.2415 0.0497 0.7884 0.073 Uiso 1 1 calc R U . . .
H17B H 0.3133 0.0106 0.8264 0.073 Uiso 1 1 calc R U . . .
H17C H 0.2681 0.0151 0.6353 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6217(4) 0.05750(19) 0.6089(12) 0.0465(17) Uani 1 1 d . . . . .
H18A H 0.6490 0.0667 0.4966 0.070 Uiso 1 1 calc R U . . .
H18B H 0.6211 0.0246 0.6165 0.070 Uiso 1 1 calc R U . . .
H18C H 0.6572 0.0698 0.7069 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4441(3) 0.26499(16) 0.5563(9) 0.0298(11) Uani 1 1 d D . . . .
C21A C 0.5117(5) 0.3012(2) 0.5813(13) 0.0131(12) Uani 0.5 1 d DG . P B 1
C22A C 0.4818(4) 0.3452(3) 0.5850(14) 0.0230(10) Uani 0.5 1 d G . P B 1
H22A H 0.4198 0.3519 0.5660 0.028 Uiso 0.5 1 calc R U P B 1
C23A C 0.5435(5) 0.3795(3) 0.6169(13) 0.023(2) Uani 0.5 1 d DG . P B 1
C24A C 0.6350(4) 0.3698(2) 0.6450(10) 0.0253(12) Uani 0.5 1 d G . P B 1
H24A H 0.6766 0.3935 0.6667 0.030 Uiso 0.5 1 calc R U P B 1
C25A C 0.6649(3) 0.32578(19) 0.6412(7) 0.0217(11) Uani 0.5 1 d DG . P B 1
C26A C 0.6032(4) 0.29148(16) 0.6093(9) 0.0181(10) Uani 0.5 1 d G . P B 1
H26A H 0.6234 0.2611 0.6066 0.022 Uiso 0.5 1 calc R U P B 1
C27A C 0.518(3) 0.4296(6) 0.625(2) 0.0412(16) Uani 0.5 1 d D . P B 1
H27A H 0.5625 0.4471 0.5565 0.062 Uiso 0.5 1 calc R U P B 1
H27B H 0.5187 0.4398 0.7476 0.062 Uiso 0.5 1 calc R U P B 1
H27C H 0.4579 0.4339 0.5744 0.062 Uiso 0.5 1 calc R U P B 1
C28A C 0.7632(5) 0.3153(4) 0.6705(13) 0.0294(14) Uani 0.5 1 d D . P B 1
H28A H 0.7699 0.2835 0.7025 0.044 Uiso 0.5 1 calc R U P B 1
H28B H 0.7868 0.3341 0.7662 0.044 Uiso 0.5 1 calc R U P B 1
H28C H 0.7972 0.3213 0.5620 0.044 Uiso 0.5 1 calc R U P B 1
C21B C 0.5166(5) 0.2998(2) 0.5484(13) 0.0131(12) Uani 0.5 1 d DG . P B 2
C22B C 0.4917(4) 0.3439(3) 0.5848(14) 0.0230(10) Uani 0.5 1 d G . P B 2
H22B H 0.4316 0.3507 0.6199 0.028 Uiso 0.5 1 calc R U P B 2
C23B C 0.5560(5) 0.3780(3) 0.5692(13) 0.023(2) Uani 0.5 1 d DG . P B 2
C24B C 0.6452(4) 0.3681(2) 0.5173(10) 0.0253(12) Uani 0.5 1 d G . P B 2
H24B H 0.6884 0.3916 0.5071 0.030 Uiso 0.5 1 calc R U P B 2
C25B C 0.6700(3) 0.32406(19) 0.4810(7) 0.0217(11) Uani 0.5 1 d DG . P B 2
C26B C 0.6057(4) 0.28991(17) 0.4965(9) 0.0181(10) Uani 0.5 1 d G . P B 2
H26B H 0.6224 0.2597 0.4718 0.022 Uiso 0.5 1 calc R U P B 2
C27B C 0.521(3) 0.4253(6) 0.613(2) 0.0412(16) Uani 0.5 1 d D . P B 2
H27D H 0.4817 0.4359 0.5171 0.062 Uiso 0.5 1 calc R U P B 2
H27E H 0.5719 0.4460 0.6272 0.062 Uiso 0.5 1 calc R U P B 2
H27F H 0.4859 0.4243 0.7232 0.062 Uiso 0.5 1 calc R U P B 2
C28B C 0.7656(5) 0.3139(4) 0.4267(13) 0.0294(14) Uani 0.5 1 d D . P B 2
H28D H 0.7671 0.2854 0.3613 0.044 Uiso 0.5 1 calc R U P B 2
H28E H 0.8037 0.3114 0.5321 0.044 Uiso 0.5 1 calc R U P B 2
H28F H 0.7883 0.3382 0.3513 0.044 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2A 2.368(8) 2 ?
Eu1 O2A 2.368(8) . ?
Eu1 O1A 2.385(8) 2 ?
Eu1 O1A 2.385(8) . ?
Eu1 O1A 3.136(10) 8_655 ?
Eu1 O1A 3.136(10) 7_565 ?
Eu1 O2A 3.146(9) 8_655 ?
Eu1 O2A 3.146(9) 7_565 ?
Eu1 Eu1 3.78674(10) 7_566 ?
Eu1 Eu1 3.78676(10) 7_565 ?
Cs1 O1B 2.374(9) . ?
Cs1 O1B 2.374(9) 2 ?
Cs1 O2B 2.379(9) . ?
Cs1 O2B 2.379(9) 2 ?
Cs1 O1B 3.104(11) 7_566 ?
Cs1 O1B 3.104(11) 8_656 ?
Cs1 O2B 3.113(11) 7_566 ?
Cs1 O2B 3.113(11) 8_656 ?
Cs1 C10 3.392(8) . ?
Cs1 C10 3.392(8) 2 ?
Cs1 C20 3.438(8) 2 ?
Cs1 C20 3.438(8) . ?
O1A C10 1.400(8) . ?
O1A Eu1 3.136(10) 7_566 ?
O2A C20 1.364(8) . ?
O2A Eu1 3.146(9) 7_566 ?
O1B C10 1.291(7) . ?
O1B Cs1 3.104(11) 7_565 ?
O2B C20 1.302(7) . ?
O2B Cs1 3.113(11) 7_565 ?
C1 C10 1.392(6) . ?
C1 C20 1.404(6) . ?
C1 Cs1 3.853(7) 7_565 ?
C1 H1 0.9500 . ?
C10 C11 1.493(7) . ?
C10 Cs1 3.541(9) 7_565 ?
C11 C16 1.392(6) . ?
C11 C12 1.400(6) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(8) . ?
C13 C17 1.516(8) . ?
C14 C15 1.391(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(6) . ?
C15 C18 1.510(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21A 1.481(7) . ?
C20 C21B 1.491(7) . ?
C20 Cs1 3.497(8) 7_565 ?
C21A C22A 1.381(4) . ?
C21A C26A 1.400(4) . ?
C22A C23A 1.389(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.400(4) . ?
C23A C27A 1.536(9) . ?
C24A C25A 1.381(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.389(4) . ?
C25A C28A 1.504(9) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C21B C22B 1.388(4) . ?
C21B C26B 1.407(4) . ?
C22B C23B 1.395(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.406(4) . ?
C23B C27B 1.537(9) . ?
C24B C25B 1.387(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.395(4) . ?
C25B C28B 1.502(9) . ?
C26B H26B 0.9500 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Eu1 O2A 111.9(5) 2 . ?
O2A Eu1 O1A 69.8(3) 2 2 ?
O2A Eu1 O1A 73.4(3) . 2 ?
O2A Eu1 O1A 73.4(3) 2 . ?
O2A Eu1 O1A 69.8(3) . . ?
O1A Eu1 O1A 111.3(5) 2 . ?
O2A Eu1 O1A 90.1(2) 2 8_655 ?
O2A Eu1 O1A 150.5(3) . 8_655 ?
O1A Eu1 O1A 134.8(3) 2 8_655 ?
O1A Eu1 O1A 100.0(2) . 8_655 ?
O2A Eu1 O1A 150.5(3) 2 7_565 ?
O2A Eu1 O1A 90.1(2) . 7_565 ?
O1A Eu1 O1A 100.0(2) 2 7_565 ?
O1A Eu1 O1A 134.8(3) . 7_565 ?
O1A Eu1 O1A 77.8(3) 8_655 7_565 ?
O2A Eu1 O2A 97.8(2) 2 8_655 ?
O2A Eu1 O2A 137.8(3) . 8_655 ?
O1A Eu1 O2A 90.6(2) 2 8_655 ?
O1A Eu1 O2A 150.6(3) . 8_655 ?
O1A Eu1 O2A 51.3(2) 8_655 8_655 ?
O1A Eu1 O2A 53.7(2) 7_565 8_655 ?
O2A Eu1 O2A 137.8(3) 2 7_565 ?
O2A Eu1 O2A 97.8(2) . 7_565 ?
O1A Eu1 O2A 150.6(3) 2 7_565 ?
O1A Eu1 O2A 90.6(2) . 7_565 ?
O1A Eu1 O2A 53.7(2) 8_655 7_565 ?
O1A Eu1 O2A 51.3(2) 7_565 7_565 ?
O2A Eu1 O2A 77.1(3) 8_655 7_565 ?
O2A Eu1 Eu1 55.9(2) 2 7_566 ?
O2A Eu1 Eu1 55.9(2) . 7_566 ?
O1A Eu1 Eu1 55.6(2) 2 7_566 ?
O1A Eu1 Eu1 55.6(2) . 7_566 ?
O1A Eu1 Eu1 141.12(15) 8_655 7_566 ?
O1A Eu1 Eu1 141.12(15) 7_565 7_566 ?
O2A Eu1 Eu1 141.44(15) 8_655 7_566 ?
O2A Eu1 Eu1 141.44(15) 7_565 7_566 ?
O2A Eu1 Eu1 124.1(2) 2 7_565 ?
O2A Eu1 Eu1 124.1(2) . 7_565 ?
O1A Eu1 Eu1 124.4(2) 2 7_565 ?
O1A Eu1 Eu1 124.4(2) . 7_565 ?
O1A Eu1 Eu1 38.88(15) 8_655 7_565 ?
O1A Eu1 Eu1 38.88(15) 7_565 7_565 ?
O2A Eu1 Eu1 38.56(15) 8_655 7_565 ?
O2A Eu1 Eu1 38.56(15) 7_565 7_565 ?
Eu1 Eu1 Eu1 180.0 7_566 7_565 ?
O1B Cs1 O1B 109.8(5) . 2 ?
O1B Cs1 O2B 68.8(3) . . ?
O1B Cs1 O2B 72.8(3) 2 . ?
O1B Cs1 O2B 72.8(3) . 2 ?
O1B Cs1 O2B 68.8(3) 2 2 ?
O2B Cs1 O2B 110.2(5) . 2 ?
O1B Cs1 O1B 135.2(3) . 7_566 ?
O1B Cs1 O1B 100.8(2) 2 7_566 ?
O2B Cs1 O1B 91.0(2) . 7_566 ?
O2B Cs1 O1B 151.0(3) 2 7_566 ?
O1B Cs1 O1B 100.8(2) . 8_656 ?
O1B Cs1 O1B 135.2(3) 2 8_656 ?
O2B Cs1 O1B 151.0(3) . 8_656 ?
O2B Cs1 O1B 91.0(2) 2 8_656 ?
O1B Cs1 O1B 77.5(3) 7_566 8_656 ?
O1B Cs1 O2B 91.2(2) . 7_566 ?
O1B Cs1 O2B 151.2(3) 2 7_566 ?
O2B Cs1 O2B 98.2(2) . 7_566 ?
O2B Cs1 O2B 138.6(3) 2 7_566 ?
O1B Cs1 O2B 51.2(2) 7_566 7_566 ?
O1B Cs1 O2B 53.9(2) 8_656 7_566 ?
O1B Cs1 O2B 151.2(3) . 8_656 ?
O1B Cs1 O2B 91.2(2) 2 8_656 ?
O2B Cs1 O2B 138.6(3) . 8_656 ?
O2B Cs1 O2B 98.2(2) 2 8_656 ?
O1B Cs1 O2B 53.9(2) 7_566 8_656 ?
O1B Cs1 O2B 51.2(2) 8_656 8_656 ?
O2B Cs1 O2B 77.6(3) 7_566 8_656 ?
O1B Cs1 C10 16.11(16) . . ?
O1B Cs1 C10 111.4(4) 2 . ?
O2B Cs1 C10 56.4(2) . . ?
O2B Cs1 C10 87.8(3) 2 . ?
O1B Cs1 C10 120.98(18) 7_566 . ?
O1B Cs1 C10 107.04(17) 8_656 . ?
O2B Cs1 C10 83.40(17) 7_566 . ?
O2B Cs1 C10 157.2(3) 8_656 . ?
O1B Cs1 C10 111.4(4) . 2 ?
O1B Cs1 C10 16.11(16) 2 2 ?
O2B Cs1 C10 87.8(3) . 2 ?
O2B Cs1 C10 56.4(2) 2 2 ?
O1B Cs1 C10 107.04(17) 7_566 2 ?
O1B Cs1 C10 120.98(18) 8_656 2 ?
O2B Cs1 C10 157.2(3) 7_566 2 ?
O2B Cs1 C10 83.41(17) 8_656 2 ?
C10 Cs1 C10 117.6(4) . 2 ?
O1B Cs1 C20 86.5(3) . 2 ?
O1B Cs1 C20 56.4(2) 2 2 ?
O2B Cs1 C20 110.6(4) . 2 ?
O2B Cs1 C20 15.22(16) 2 2 ?
O1B Cs1 C20 138.28(18) 7_566 2 ?
O1B Cs1 C20 95.07(15) 8_656 2 ?
O2B Cs1 C20 147.9(2) 7_566 2 ?
O2B Cs1 C20 89.26(15) 8_656 2 ?
C10 Cs1 C20 100.5(3) . 2 ?
C10 Cs1 C20 42.50(14) 2 2 ?
O1B Cs1 C20 56.4(2) . . ?
O1B Cs1 C20 86.5(3) 2 . ?
O2B Cs1 C20 15.21(16) . . ?
O2B Cs1 C20 110.6(4) 2 . ?
O1B Cs1 C20 95.07(15) 7_566 . ?
O1B Cs1 C20 138.29(18) 8_656 . ?
O2B Cs1 C20 89.25(15) 7_566 . ?
O2B Cs1 C20 147.9(2) 8_656 . ?
C10 Cs1 C20 42.50(14) . . ?
C10 Cs1 C20 100.5(3) 2 . ?
C20 Cs1 C20 115.3(4) 2 . ?
C10 O1A Eu1 137.6(4) . . ?
C10 O1A Eu1 87.9(4) . 7_566 ?
Eu1 O1A Eu1 85.5(2) . 7_566 ?
C20 O2A Eu1 138.0(4) . . ?
C20 O2A Eu1 90.2(4) . 7_566 ?
Eu1 O2A Eu1 85.51(19) . 7_566 ?
C10 O1B Cs1 133.2(5) . . ?
C10 O1B Cs1 98.9(5) . 7_565 ?
Cs1 O1B Cs1 86.4(2) . 7_565 ?
C20 O2B Cs1 136.1(4) . . ?
C20 O2B Cs1 96.0(4) . 7_565 ?
Cs1 O2B Cs1 86.1(2) . 7_565 ?
C10 C1 C20 124.6(4) . . ?
C10 C1 Cs1 65.8(3) . . ?
C20 C1 Cs1 67.7(3) . . ?
C10 C1 Cs1 66.7(3) . 7_565 ?
C20 C1 Cs1 64.9(3) . 7_565 ?
Cs1 C1 Cs1 60.02(7) . 7_565 ?
C10 C1 H1 117.7 . . ?
C20 C1 H1 117.7 . . ?
Cs1 C1 H1 148.1 . . ?
Cs1 C1 H1 151.9 7_565 . ?
O1B C10 C1 121.2(5) . . ?
C1 C10 O1A 119.1(5) . . ?
O1B C10 C11 110.4(5) . . ?
C1 C10 C11 121.9(4) . . ?
O1A C10 C11 114.8(5) . . ?
O1B C10 Cs1 30.7(3) . . ?
C1 C10 Cs1 92.2(3) . . ?
C11 C10 Cs1 127.9(4) . . ?
O1B C10 Cs1 60.0(4) . 7_565 ?
C1 C10 Cs1 92.1(3) . 7_565 ?
C11 C10 Cs1 138.7(4) . 7_565 ?
Cs1 C10 Cs1 66.17(9) . 7_565 ?
C16 C11 C12 119.5(4) . . ?
C16 C11 C10 123.0(4) . . ?
C12 C11 C10 117.5(4) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 C17 120.2(6) . . ?
C14 C13 C17 120.8(5) . . ?
C13 C14 C15 121.5(5) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 C18 120.8(5) . . ?
C16 C15 C18 120.4(5) . . ?
C11 C16 C15 120.5(4) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2B C20 C1 118.2(5) . . ?
O2A C20 C1 120.5(5) . . ?
O2A C20 C21A 112.1(5) . . ?
C1 C20 C21A 125.1(5) . . ?
O2B C20 C21B 113.9(5) . . ?
C1 C20 C21B 123.0(5) . . ?
O2B C20 Cs1 28.6(3) . . ?
C1 C20 Cs1 90.1(3) . . ?
C21B C20 Cs1 135.3(4) . . ?
O2B C20 Cs1 62.3(4) . 7_565 ?
C1 C20 Cs1 93.8(3) . 7_565 ?
C21B C20 Cs1 131.0(5) . 7_565 ?
Cs1 C20 Cs1 66.19(8) . 7_565 ?
C22A C21A C26A 120.1 . . ?
C22A C21A C20 118.4(5) . . ?
C26A C21A C20 121.4(5) . . ?
C21A C22A C23A 119.3 . . ?
C21A C22A H22A 120.4 . . ?
C23A C22A H22A 120.4 . . ?
C22A C23A C24A 120.6 . . ?
C22A C23A C27A 124.1(19) . . ?
C24A C23A C27A 115.3(19) . . ?
C25A C24A C23A 120.1 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 119.3 . . ?
C24A C25A C28A 120.2(6) . . ?
C26A C25A C28A 120.5(6) . . ?
C25A C26A C21A 120.6 . . ?
C25A C26A H26A 119.7 . . ?
C21A C26A H26A 119.7 . . ?
C23A C27A H27A 109.5 . . ?
C23A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C23A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C22B C21B C26B 120.1 . . ?
C22B C21B C20 117.2(5) . . ?
C26B C21B C20 122.6(5) . . ?
C21B C22B C23B 119.3 . . ?
C21B C22B H22B 120.4 . . ?
C23B C22B H22B 120.4 . . ?
C22B C23B C24B 120.6 . . ?
C22B C23B C27B 115(2) . . ?
C24B C23B C27B 125(2) . . ?
C25B C24B C23B 120.1 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B C26B 119.3 . . ?
C24B C25B C28B 119.6(6) . . ?
C26B C25B C28B 121.1(6) . . ?
C25B C26B C21B 120.6 . . ?
C25B C26B H26B 119.7 . . ?
C21B C26B H26B 119.7 . . ?
C23B C27B H27D 109.5 . . ?
C23B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C23B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 O1B C10 C1 -20.9(12) . . . . ?
Cs1 O1B C10 C1 72.5(7) 7_565 . . . ?
Cs1 O1B C10 C11 131.2(6) . . . . ?
Cs1 O1B C10 C11 -135.3(5) 7_565 . . . ?
Cs1 O1B C10 Cs1 93.4(6) 7_565 . . . ?
Cs1 O1B C10 Cs1 -93.4(6) . . . 7_565 ?
C20 C1 C10 O1B -24.9(11) . . . . ?
Cs1 C1 C10 O1B 10.5(6) . . . . ?
Cs1 C1 C10 O1B -55.7(7) 7_565 . . . ?
C20 C1 C10 O1A 30.4(10) . . . . ?
C20 C1 C10 C11 -173.8(6) . . . . ?
Cs1 C1 C10 C11 -138.4(8) . . . . ?
Cs1 C1 C10 C11 155.3(8) 7_565 . . . ?
C20 C1 C10 Cs1 -35.4(6) . . . . ?
Cs1 C1 C10 Cs1 -66.23(10) 7_565 . . . ?
C20 C1 C10 Cs1 30.8(6) . . . 7_565 ?
Cs1 C1 C10 Cs1 66.23(10) . . . 7_565 ?
Eu1 O1A C10 C1 1.3(11) . . . . ?
Eu1 O1A C10 C1 -79.6(6) 7_566 . . . ?
Eu1 O1A C10 C11 -156.2(6) . . . . ?
Eu1 O1A C10 C11 122.9(5) 7_566 . . . ?
O1B C10 C11 C16 -168.3(6) . . . . ?
C1 C10 C11 C16 -16.4(10) . . . . ?
O1A C10 C11 C16 140.4(6) . . . . ?
Cs1 C10 C11 C16 -139.2(5) . . . . ?
Cs1 C10 C11 C16 124.4(5) 7_565 . . . ?
O1B C10 C11 C12 10.6(9) . . . . ?
C1 C10 C11 C12 162.5(6) . . . . ?
O1A C10 C11 C12 -40.7(9) . . . . ?
Cs1 C10 C11 C12 39.7(8) . . . . ?
Cs1 C10 C11 C12 -56.7(9) 7_565 . . . ?
C16 C11 C12 C13 1.3(9) . . . . ?
C10 C11 C12 C13 -177.7(6) . . . . ?
C11 C12 C13 C14 -1.2(9) . . . . ?
C11 C12 C13 C17 177.5(6) . . . . ?
C12 C13 C14 C15 1.0(9) . . . . ?
C17 C13 C14 C15 -177.7(6) . . . . ?
C13 C14 C15 C16 -0.7(9) . . . . ?
C13 C14 C15 C18 178.4(6) . . . . ?
C12 C11 C16 C15 -1.0(8) . . . . ?
C10 C11 C16 C15 177.9(6) . . . . ?
C14 C15 C16 C11 0.7(8) . . . . ?
C18 C15 C16 C11 -178.4(6) . . . . ?
Cs1 O2B C20 C1 11.9(11) . . . . ?
Cs1 O2B C20 C1 -78.6(6) 7_565 . . . ?
Cs1 O2B C20 C21B -144.2(7) . . . . ?
Cs1 O2B C20 C21B 125.3(6) 7_565 . . . ?
Cs1 O2B C20 Cs1 -90.6(6) 7_565 . . . ?
Cs1 O2B C20 Cs1 90.6(6) . . . 7_565 ?
Eu1 O2A C20 C1 -8.3(10) . . . . ?
Eu1 O2A C20 C1 75.2(5) 7_566 . . . ?
Eu1 O2A C20 C21A 155.3(6) . . . . ?
Eu1 O2A C20 C21A -121.2(5) 7_566 . . . ?
C10 C1 C20 O2B 29.1(9) . . . . ?
Cs1 C1 C20 O2B -5.7(5) . . . . ?
Cs1 C1 C20 O2B 60.5(5) 7_565 . . . ?
C10 C1 C20 O2A -27.7(9) . . . . ?
C10 C1 C20 C21A 171.0(7) . . . . ?
C10 C1 C20 C21B -177.1(7) . . . . ?
Cs1 C1 C20 C21B 148.1(7) . . . . ?
Cs1 C1 C20 C21B -145.8(7) 7_565 . . . ?
C10 C1 C20 Cs1 34.8(6) . . . . ?
Cs1 C1 C20 Cs1 66.14(9) 7_565 . . . ?
C10 C1 C20 Cs1 -31.3(6) . . . 7_565 ?
Cs1 C1 C20 Cs1 -66.14(9) . . . 7_565 ?
O2A C20 C21A C22A 24.1(7) . . . . ?
C1 C20 C21A C22A -173.2(5) . . . . ?
O2A C20 C21A C26A -159.0(5) . . . . ?
C1 C20 C21A C26A 3.6(10) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C20 C21A C22A C23A 176.9(7) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C21A C22A C23A C27A -179.9(3) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C27A C23A C24A C25A 179.9(2) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C23A C24A C25A C28A 179.7(3) . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C28A C25A C26A C21A -179.7(3) . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C20 C21A C26A C25A -176.8(8) . . . . ?
O2B C20 C21B C22B -8.5(8) . . . . ?
C1 C20 C21B C22B -163.3(5) . . . . ?
Cs1 C20 C21B C22B -32.0(8) . . . . ?
Cs1 C20 C21B C22B 64.7(7) 7_565 . . . ?
O2B C20 C21B C26B 175.2(5) . . . . ?
C1 C20 C21B C26B 20.4(10) . . . . ?
Cs1 C20 C21B C26B 151.7(4) . . . . ?
Cs1 C20 C21B C26B -111.5(5) 7_565 . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C20 C21B C22B C23B -176.4(7) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C21B C22B C23B C27B -179.9(2) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C27B C23B C24B C25B 179.9(3) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C23B C24B C25B C28B -179.7(3) . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C28B C25B C26B C21B 179.6(3) . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C20 C21B C26B C25B 176.2(8) . . . . ?

_refine_diff_density_max         5.016
_refine_diff_density_min         -6.059
_refine_diff_density_rms         0.155

####################################################################### 
# 
# 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_mxm257la
_database_code_depnum_ccdc_archive 'CCDC 1846434'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C116 H122 O16 Tb2, 4(C2 H6 O)'
_chemical_formula_sum            'C124 H146 O20 Tb2'
_chemical_formula_weight         2274.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.0467(1)
_cell_length_b                   20.8306(1)
_cell_length_c                   19.1237(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.933(1)
_cell_angle_gamma                90
_cell_volume                     5598.36(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23582
_cell_measurement_theta_min      3.218
_cell_measurement_theta_max      67.078

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.671
_shelx_estimated_absorpt_T_min   0.397
_shelx_estimated_absorpt_T_max   0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77585
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            55865
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.233
_diffrn_reflns_theta_max         67.280
_diffrn_reflns_theta_full        67.280
_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             9972
_reflns_number_gt                9188
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0385P)²+2.1500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9972
_refine_ls_number_parameters     715
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.005
_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
Tb1 Tb 0.56774(2) 0.52376(2) 0.10794(2) 0.01710(5) Uani 1 1 d . . . . .
O11 O 0.52010(9) 0.53528(7) 0.20928(7) 0.0219(3) Uani 1 1 d . . . . .
O12 O 0.69157(9) 0.56590(7) 0.20555(7) 0.0219(3) Uani 1 1 d . . . . .
C11 C 0.65541(13) 0.56230(9) 0.31603(11) 0.0220(4) Uani 1 1 d . . . . .
C110 C 0.56134(14) 0.53927(9) 0.27995(11) 0.0212(4) Uani 1 1 d . . . . .
C111 C 0.50456(14) 0.51742(9) 0.32558(11) 0.0220(4) Uani 1 1 d . . . . .
C112 C 0.53941(15) 0.47047(10) 0.38049(11) 0.0242(4) Uani 1 1 d . . . . .
H112 H 0.6017 0.4539 0.3912 0.029 Uiso 1 1 calc R U . . .
C113 C 0.48398(15) 0.44745(10) 0.42002(11) 0.0271(4) Uani 1 1 d . . . . .
C114 C 0.39445(16) 0.47412(10) 0.40531(12) 0.0289(5) Uani 1 1 d . . . . .
H114 H 0.3568 0.4595 0.4328 0.035 Uiso 1 1 calc R U . . .
C115 C 0.35833(15) 0.52170(10) 0.35129(12) 0.0275(4) Uani 1 1 d . . . . .
C116 C 0.41355(14) 0.54240(10) 0.31036(11) 0.0243(4) Uani 1 1 d . . . . .
H116 H 0.3890 0.5736 0.2720 0.029 Uiso 1 1 calc R U . . .
C117 C 0.51934(17) 0.39387(11) 0.47614(13) 0.0351(5) Uani 1 1 d . . . . .
H11A H 0.4941 0.3995 0.5164 0.053 Uiso 1 1 calc R U . . .
H11B H 0.5890 0.3947 0.4972 0.053 Uiso 1 1 calc R U . . .
H11C H 0.4979 0.3526 0.4513 0.053 Uiso 1 1 calc R U . . .
C118 C 0.26162(16) 0.55045(12) 0.33706(14) 0.0372(5) Uani 1 1 d . . . . .
H11D H 0.2492 0.5840 0.2988 0.056 Uiso 0.5 1 calc R U P A 1
H11E H 0.2597 0.5691 0.3835 0.056 Uiso 0.5 1 calc R U P A 1
H11F H 0.2130 0.5169 0.3195 0.056 Uiso 0.5 1 calc R U P A 1
H11G H 0.2430 0.5429 0.3805 0.056 Uiso 0.5 1 calc R U P B 2
H11H H 0.2150 0.5305 0.2927 0.056 Uiso 0.5 1 calc R U P B 2
H11I H 0.2639 0.5967 0.3287 0.056 Uiso 0.5 1 calc R U P B 2
C120 C 0.71318(13) 0.57891(9) 0.27429(10) 0.0207(4) Uani 1 1 d . . . . .
C121 C 0.80299(13) 0.61693(9) 0.30758(10) 0.0213(4) Uani 1 1 d . . . . .
H21 H 0.8548(19) 0.4221(12) 0.2081(14) 0.033(6) Uiso 1 1 d . . . . .
C122 C 0.87657(13) 0.60520(9) 0.28144(10) 0.0224(4) Uani 1 1 d . . . . .
H122 H 0.8708 0.5711 0.2471 0.027 Uiso 1 1 calc R U . . .
C123 C 0.95856(14) 0.64270(10) 0.30497(11) 0.0247(4) Uani 1 1 d . . . . .
C124 C 0.96379(14) 0.69348(10) 0.35371(11) 0.0267(4) Uani 1 1 d . . . . .
H124 H 1.0189 0.7199 0.3693 0.032 Uiso 1 1 calc R U . . .
C125 C 0.89104(15) 0.70673(10) 0.38033(11) 0.0264(4) Uani 1 1 d . . . . .
C126 C 0.81036(14) 0.66761(10) 0.35708(11) 0.0245(4) Uani 1 1 d . . . . .
H126 H 0.7601 0.6756 0.3751 0.029 Uiso 1 1 calc R U . . .
C127 C 1.03959(15) 0.62778(11) 0.27871(13) 0.0334(5) Uani 1 1 d . . . . .
H12A H 1.0751 0.6672 0.2787 0.050 Uiso 1 1 calc R U . . .
H12B H 1.0143 0.6101 0.2279 0.050 Uiso 1 1 calc R U . . .
H12C H 1.0821 0.5963 0.3125 0.050 Uiso 1 1 calc R U . . .
C128 C 0.89833(17) 0.76286(12) 0.43220(13) 0.0366(5) Uani 1 1 d . . . . .
H12D H 0.9524 0.7563 0.4790 0.055 Uiso 1 1 calc R U . . .
H12E H 0.8396 0.7661 0.4431 0.055 Uiso 1 1 calc R U . . .
H12F H 0.9078 0.8025 0.4082 0.055 Uiso 1 1 calc R U . . .
O13 O 0.64503(11) 0.60895(8) 0.42707(8) 0.0332(3) Uani 1 1 d . . . . .
C130 C 0.68905(15) 0.57336(10) 0.39904(11) 0.0272(4) Uani 1 1 d . . . . .
C131 C 0.77534(15) 0.53874(11) 0.44930(12) 0.0297(5) Uani 1 1 d . . . . .
C132 C 0.80448(16) 0.48097(11) 0.42764(12) 0.0299(5) Uani 1 1 d . . . . .
H132 H 0.7728 0.4652 0.3784 0.036 Uiso 1 1 calc R U . . .
C133 C 0.87975(16) 0.44608(12) 0.47754(13) 0.0346(5) Uani 1 1 d . . . . .
C134 C 0.92702(17) 0.47206(12) 0.54810(14) 0.0390(6) Uani 1 1 d . . . . .
H134 H 0.9797 0.4494 0.5820 0.047 Uiso 1 1 calc R U . . .
C135 C 0.90011(18) 0.52988(13) 0.57090(13) 0.0396(6) Uani 1 1 d . . . . .
C136 C 0.82285(17) 0.56294(12) 0.52118(12) 0.0352(5) Uani 1 1 d . . . . .
H136 H 0.8024 0.6020 0.5362 0.042 Uiso 1 1 calc R U . . .
C137 C 0.90829(18) 0.38200(13) 0.45648(14) 0.0425(6) Uani 1 1 d . . . . .
H13A H 0.9770 0.3817 0.4670 0.064 Uiso 1 1 calc R U . . .
H13B H 0.8742 0.3742 0.4030 0.064 Uiso 1 1 calc R U . . .
H13C H 0.8923 0.3482 0.4857 0.064 Uiso 1 1 calc R U . . .
C138 C 0.9530(2) 0.55562(16) 0.64875(14) 0.0548(8) Uani 1 1 d . . . . .
H13D H 0.9194 0.5932 0.6578 0.082 Uiso 0.5 1 calc R U P C 1
H13E H 1.0176 0.5680 0.6531 0.082 Uiso 0.5 1 calc R U P C 1
H13F H 0.9563 0.5223 0.6858 0.082 Uiso 0.5 1 calc R U P C 1
H13G H 1.0177 0.5381 0.6676 0.082 Uiso 0.5 1 calc R U P D 2
H13H H 0.9196 0.5429 0.6821 0.082 Uiso 0.5 1 calc R U P D 2
H13I H 0.9560 0.6026 0.6469 0.082 Uiso 0.5 1 calc R U P D 2
O21 O 0.69694(9) 0.49581(7) 0.07365(7) 0.0211(3) Uani 1 1 d . . . . .
O22 O 0.62946(9) 0.42969(7) 0.17110(7) 0.0239(3) Uani 1 1 d . . . . .
C21 C 0.78988(14) 0.43501(10) 0.17860(11) 0.0242(4) Uani 1 1 d . . . . .
C210 C 0.77875(14) 0.47558(9) 0.11880(11) 0.0212(4) Uani 1 1 d . . . . .
C211 C 0.86494(14) 0.49838(10) 0.10440(10) 0.0222(4) Uani 1 1 d . . . . .
C212 C 0.95078(15) 0.46427(10) 0.13056(11) 0.0256(4) Uani 1 1 d . . . . .
H212 H 0.9537 0.4246 0.1558 0.031 Uiso 1 1 calc R U . . .
C213 C 1.03188(15) 0.48756(11) 0.12024(12) 0.0288(4) Uani 1 1 d . . . . .
C214 C 1.02552(15) 0.54530(11) 0.08242(12) 0.0306(5) Uani 1 1 d . . . . .
H214 H 1.0803 0.5615 0.0747 0.037 Uiso 1 1 calc R U . . .
C215 C 0.94107(15) 0.58017(10) 0.05550(12) 0.0285(4) Uani 1 1 d . . . . .
C216 C 0.86108(14) 0.55574(10) 0.06658(11) 0.0251(4) Uani 1 1 d . . . . .
H216 H 0.8028 0.5787 0.0479 0.030 Uiso 1 1 calc R U . . .
C217 C 1.12465(16) 0.45099(13) 0.14921(14) 0.0391(5) Uani 1 1 d . . . . .
H21A H 1.1480 0.4437 0.1081 0.059 Uiso 1 1 calc R U . . .
H21B H 1.1144 0.4096 0.1695 0.059 Uiso 1 1 calc R U . . .
H21C H 1.1717 0.4759 0.1887 0.059 Uiso 1 1 calc R U . . .
C218 C 0.93895(18) 0.64307(11) 0.01608(14) 0.0385(5) Uani 1 1 d . . . . .
H21D H 0.8728 0.6568 -0.0088 0.058 Uiso 1 1 calc R U . . .
H21E H 0.9691 0.6377 -0.0213 0.058 Uiso 1 1 calc R U . . .
H21F H 0.9736 0.6756 0.0527 0.058 Uiso 1 1 calc R U . . .
C220 C 0.71400(14) 0.40787(9) 0.19597(11) 0.0232(4) Uani 1 1 d . . . . .
C221 C 0.73255(14) 0.34988(10) 0.24467(11) 0.0240(4) Uani 1 1 d . . . . .
C222 C 0.66342(14) 0.32893(10) 0.27221(11) 0.0252(4) Uani 1 1 d . . . . .
H222 H 0.6071 0.3535 0.2628 0.030 Uiso 1 1 calc R U . . .
C223 C 0.67612(15) 0.27236(10) 0.31347(11) 0.0275(4) Uani 1 1 d . . . . .
C224 C 0.75909(15) 0.23709(10) 0.32709(11) 0.0264(4) Uani 1 1 d . . . . .
H224 H 0.7674 0.1982 0.3546 0.032 Uiso 1 1 calc R U . . .
C225 C 0.83043(15) 0.25723(10) 0.30141(11) 0.0261(4) Uani 1 1 d . . . . .
C226 C 0.81580(14) 0.31363(10) 0.26008(11) 0.0254(4) Uani 1 1 d . . . . .
H226 H 0.8634 0.3280 0.2418 0.031 Uiso 1 1 calc R U . . .
C227 C 0.60000(17) 0.24995(11) 0.34202(13) 0.0343(5) Uani 1 1 d . . . . .
H22A H 0.5978 0.2787 0.3819 0.051 Uiso 1 1 calc R U . . .
H22B H 0.6146 0.2063 0.3618 0.051 Uiso 1 1 calc R U . . .
H22C H 0.5382 0.2503 0.3009 0.051 Uiso 1 1 calc R U . . .
C228 C 0.92058(16) 0.21942(11) 0.31660(13) 0.0338(5) Uani 1 1 d . . . . .
H22D H 0.9302 0.1909 0.3594 0.051 Uiso 0.5 1 calc R U P . .
H22E H 0.9746 0.2490 0.3279 0.051 Uiso 0.5 1 calc R U P . .
H22F H 0.9156 0.1938 0.2724 0.051 Uiso 0.5 1 calc R U P . .
H22G H 0.9528 0.2340 0.2831 0.051 Uiso 0.5 1 calc R U P E 2
H22H H 0.9052 0.1737 0.3079 0.051 Uiso 0.5 1 calc R U P E 2
H22I H 0.9625 0.2259 0.3687 0.051 Uiso 0.5 1 calc R U P E 2
O31 O 0.46649(9) 0.44708(6) 0.03170(7) 0.0204(3) Uani 1 1 d . . . . .
O32 O 0.39901(10) 0.37714(6) -0.05728(7) 0.0234(3) Uani 1 1 d . . . . .
C310 C 0.41902(13) 0.39521(9) 0.00908(10) 0.0196(4) Uani 1 1 d . . . . .
C311 C 0.38263(13) 0.35776(9) 0.05979(11) 0.0207(4) Uani 1 1 d . . . . .
C312 C 0.39325(14) 0.38016(10) 0.13099(11) 0.0246(4) Uani 1 1 d . . . . .
H312 H 0.4271 0.4188 0.1490 0.030 Uiso 1 1 calc R U . . .
C313 C 0.35443(14) 0.34611(10) 0.17568(11) 0.0269(4) Uani 1 1 d . . . . .
C314 C 0.30632(14) 0.28884(10) 0.14838(12) 0.0266(4) Uani 1 1 d . . . . .
H314 H 0.2803 0.2652 0.1790 0.032 Uiso 1 1 calc R U . . .
C315 C 0.29549(14) 0.26553(10) 0.07781(12) 0.0257(4) Uani 1 1 d . . . . .
C316 C 0.33422(14) 0.30043(9) 0.03358(11) 0.0235(4) Uani 1 1 d . . . . .
H316 H 0.3277 0.2851 -0.0148 0.028 Uiso 1 1 calc R U . . .
C317 C 0.36451(19) 0.37054(12) 0.25239(13) 0.0393(5) Uani 1 1 d . . . . .
H31A H 0.3057 0.3620 0.2618 0.059 Uiso 1 1 calc R U . . .
H31B H 0.3767 0.4169 0.2550 0.059 Uiso 1 1 calc R U . . .
H31C H 0.4177 0.3486 0.2903 0.059 Uiso 1 1 calc R U . . .
C318 C 0.24372(18) 0.20304(11) 0.05022(13) 0.0374(5) Uani 1 1 d . . . . .
H31D H 0.1878 0.2006 0.0650 0.056 Uiso 1 1 calc R U . . .
H31E H 0.2864 0.1670 0.0722 0.056 Uiso 1 1 calc R U . . .
H31F H 0.2234 0.2011 -0.0045 0.056 Uiso 1 1 calc R U . . .
O1 O 0.40954(10) 0.56895(7) 0.05758(8) 0.0282(3) Uani 1 1 d D . . . .
H1 H 0.3680(18) 0.5499(15) 0.0224(13) 0.061(10) Uiso 1 1 d D . . . .
C2 C 0.35765(15) 0.61090(11) 0.08782(13) 0.0321(5) Uani 1 1 d . . . . .
H2A H 0.3306 0.6467 0.0525 0.038 Uiso 1 1 calc R U . . .
H2B H 0.4009 0.6293 0.1356 0.038 Uiso 1 1 calc R U . . .
C3 C 0.27854(19) 0.57460(18) 0.10126(17) 0.0600(9) Uani 1 1 d . . . . .
H3A H 0.2466 0.6029 0.1258 0.090 Uiso 1 1 calc R U . . .
H3B H 0.3051 0.5375 0.1334 0.090 Uiso 1 1 calc R U . . .
H3C H 0.2326 0.5599 0.0533 0.090 Uiso 1 1 calc R U . . .
O4 O 0.3190(10) 0.6948(7) 0.2443(10) 0.066(3) Uani 0.62(2) 1 d . . P F 1
H4 H 0.3729 0.6972 0.2783 0.099 Uiso 0.62(2) 1 calc R U P F 1
C5 C 0.3051(8) 0.7486(6) 0.1955(5) 0.065(3) Uani 0.62(2) 1 d . . P F 1
H5A H 0.3503 0.7468 0.1685 0.078 Uiso 0.62(2) 1 calc R U P F 1
H5B H 0.3165 0.7890 0.2248 0.078 Uiso 0.62(2) 1 calc R U P F 1
C6 C 0.2031(9) 0.7467(6) 0.1400(5) 0.097(4) Uani 0.62(2) 1 d . U P F 1
H6A H 0.1902 0.7855 0.1089 0.145 Uiso 0.62(2) 1 calc R U P F 1
H6B H 0.1591 0.7447 0.1673 0.145 Uiso 0.62(2) 1 calc R U P F 1
H6C H 0.1944 0.7088 0.1080 0.145 Uiso 0.62(2) 1 calc R U P F 1
O4' O 0.341(2) 0.7084(12) 0.2377(18) 0.081(6) Uani 0.38(2) 1 d . . P F 2
H4' H 0.3922 0.7000 0.2728 0.122 Uiso 0.38(2) 1 calc R U P F 2
C5' C 0.3409(12) 0.7730(8) 0.2171(10) 0.064(4) Uani 0.38(2) 1 d . . P F 2
H5'A H 0.4038 0.7853 0.2158 0.076 Uiso 0.38(2) 1 calc R U P F 2
H5'B H 0.3258 0.8012 0.2530 0.076 Uiso 0.38(2) 1 calc R U P F 2
C6' C 0.2643(18) 0.7785(9) 0.1392(7) 0.092(7) Uani 0.38(2) 1 d . . P F 2
H6'A H 0.2854 0.7560 0.1028 0.138 Uiso 0.38(2) 1 calc R U P F 2
H6'B H 0.2531 0.8238 0.1252 0.138 Uiso 0.38(2) 1 calc R U P F 2
H6'C H 0.2051 0.7590 0.1395 0.138 Uiso 0.38(2) 1 calc R U P F 2
O7 O 0.50905(17) 0.70052(10) 0.34812(12) 0.0620(6) Uani 1 1 d D . . . .
H7 H 0.548(2) 0.6713(13) 0.3691(19) 0.072(11) Uiso 1 1 d D . . . .
C8 C 0.5232(2) 0.75029(14) 0.40112(18) 0.0547(7) Uani 1 1 d . . . . .
H8A H 0.5097 0.7336 0.4448 0.066 Uiso 1 1 calc R U . . .
H8B H 0.4772 0.7852 0.3785 0.066 Uiso 1 1 calc R U . . .
C9 C 0.6214(2) 0.77728(16) 0.42753(19) 0.0613(8) Uani 1 1 d . . . . .
H9A H 0.6251 0.8139 0.4606 0.092 Uiso 1 1 calc R U . . .
H9B H 0.6369 0.7914 0.3843 0.092 Uiso 1 1 calc R U . . .
H9C H 0.6668 0.7442 0.4550 0.092 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O12 2.2895(12) . ?
Tb1 O11 2.3066(13) . ?
Tb1 O22 2.3151(13) . ?
Tb1 O31 2.3262(13) . ?
Tb1 O21 2.3365(13) . ?
Tb1 O32 2.4076(13) 3_665 ?
Tb1 O1 2.4169(14) . ?
Tb1 O31 2.6044(13) 3_665 ?
Tb1 C310 2.8663(19) 3_665 ?
O11 C110 1.272(2) . ?
O12 C120 1.265(2) . ?
C11 C120 1.417(3) . ?
C11 C110 1.418(3) . ?
C11 C130 1.502(3) . ?
C110 C111 1.494(3) . ?
C111 C112 1.393(3) . ?
C111 C116 1.395(3) . ?
C112 C113 1.396(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.390(3) . ?
C113 C117 1.507(3) . ?
C114 C115 1.394(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.398(3) . ?
C115 C118 1.506(3) . ?
C116 H116 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C120 C121 1.498(3) . ?
C121 C122 1.389(3) . ?
C121 C126 1.396(3) . ?
C122 C123 1.392(3) . ?
C122 H122 0.9500 . ?
C123 C124 1.393(3) . ?
C123 C127 1.508(3) . ?
C124 C125 1.390(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.396(3) . ?
C125 C128 1.512(3) . ?
C126 H126 0.9500 . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
O13 C130 1.237(3) . ?
C130 C131 1.496(3) . ?
C131 C132 1.393(3) . ?
C131 C136 1.397(3) . ?
C132 C133 1.396(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.391(4) . ?
C133 C137 1.501(4) . ?
C134 C135 1.390(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.393(4) . ?
C135 C138 1.514(3) . ?
C136 H136 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
O21 C210 1.296(2) . ?
O22 C220 1.272(2) . ?
C21 C210 1.383(3) . ?
C21 C220 1.416(3) . ?
C21 H21 0.97(3) . ?
C210 C211 1.496(3) . ?
C211 C216 1.387(3) . ?
C211 C212 1.401(3) . ?
C212 C213 1.391(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.389(3) . ?
C213 C217 1.511(3) . ?
C214 C215 1.393(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.391(3) . ?
C215 C218 1.506(3) . ?
C216 H216 0.9500 . ?
C217 H21A 0.9800 . ?
C217 H21B 0.9800 . ?
C217 H21C 0.9800 . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
C218 H21F 0.9800 . ?
C220 C221 1.489(3) . ?
C221 C222 1.393(3) . ?
C221 C226 1.401(3) . ?
C222 C223 1.393(3) . ?
C222 H222 0.9500 . ?
C223 C224 1.391(3) . ?
C223 C227 1.508(3) . ?
C224 C225 1.395(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.389(3) . ?
C225 C228 1.504(3) . ?
C226 H226 0.9500 . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 H22C 0.9800 . ?
C228 H22D 0.9800 . ?
C228 H22E 0.9800 . ?
C228 H22F 0.9800 . ?
C228 H22G 0.9800 . ?
C228 H22H 0.9800 . ?
C228 H22I 0.9800 . ?
O31 C310 1.282(2) . ?
O31 Tb1 2.6044(13) 3_665 ?
O32 C310 1.253(2) . ?
O32 Tb1 2.4077(13) 3_665 ?
C310 C311 1.493(3) . ?
C310 Tb1 2.8662(19) 3_665 ?
C311 C312 1.394(3) . ?
C311 C316 1.395(3) . ?
C312 C313 1.390(3) . ?
C312 H312 0.9500 . ?
C313 C314 1.396(3) . ?
C313 C317 1.508(3) . ?
C314 C315 1.388(3) . ?
C314 H314 0.9500 . ?
C315 C316 1.392(3) . ?
C315 C318 1.512(3) . ?
C316 H316 0.9500 . ?
C317 H31A 0.9800 . ?
C317 H31B 0.9800 . ?
C317 H31C 0.9800 . ?
C318 H31D 0.9800 . ?
C318 H31E 0.9800 . ?
C318 H31F 0.9800 . ?
O1 C2 1.425(2) . ?
O1 H1 0.836(10) . ?
C2 C3 1.508(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C5 1.426(17) . ?
O4 H4 0.8400 . ?
C5 C6 1.524(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O4' C5' 1.40(3) . ?
O4' H4' 0.8400 . ?
C5' C6' 1.528(18) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
O7 C8 1.412(3) . ?
O7 H7 0.839(10) . ?
C8 C9 1.490(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Tb1 O11 71.44(5) . . ?
O12 Tb1 O22 80.86(5) . . ?
O11 Tb1 O22 80.61(5) . . ?
O12 Tb1 O31 159.12(5) . . ?
O11 Tb1 O31 105.52(5) . . ?
O22 Tb1 O31 78.26(5) . . ?
O12 Tb1 O21 78.93(5) . . ?
O11 Tb1 O21 143.25(4) . . ?
O22 Tb1 O21 73.54(5) . . ?
O31 Tb1 O21 94.43(5) . . ?
O12 Tb1 O32 76.93(5) . 3_665 ?
O11 Tb1 O32 114.87(5) . 3_665 ?
O22 Tb1 O32 146.45(5) . 3_665 ?
O31 Tb1 O32 121.35(4) . 3_665 ?
O21 Tb1 O32 77.73(5) . 3_665 ?
O12 Tb1 O1 125.06(5) . . ?
O11 Tb1 O1 74.74(5) . . ?
O22 Tb1 O1 133.78(5) . . ?
O31 Tb1 O1 71.73(5) . . ?
O21 Tb1 O1 141.71(5) . . ?
O32 Tb1 O1 79.77(5) 3_665 . ?
O12 Tb1 O31 123.49(4) . 3_665 ?
O11 Tb1 O31 146.13(4) . 3_665 ?
O22 Tb1 O31 128.90(4) . 3_665 ?
O31 Tb1 O31 70.86(5) . 3_665 ?
O21 Tb1 O31 69.51(4) . 3_665 ?
O32 Tb1 O31 51.74(4) 3_665 3_665 ?
O1 Tb1 O31 72.23(4) . 3_665 ?
O12 Tb1 C310 98.48(5) . 3_665 ?
O11 Tb1 C310 136.38(5) . 3_665 ?
O22 Tb1 C310 141.17(5) . 3_665 ?
O31 Tb1 C310 97.34(5) . 3_665 ?
O21 Tb1 C310 68.33(5) . 3_665 ?
O32 Tb1 C310 25.64(5) 3_665 3_665 ?
O1 Tb1 C310 78.04(5) . 3_665 ?
O31 Tb1 C310 26.56(5) 3_665 3_665 ?
C110 O11 Tb1 135.99(12) . . ?
C120 O12 Tb1 139.57(12) . . ?
C120 C11 C110 120.99(17) . . ?
C120 C11 C130 121.01(17) . . ?
C110 C11 C130 117.84(17) . . ?
O11 C110 C11 124.20(18) . . ?
O11 C110 C111 115.90(17) . . ?
C11 C110 C111 119.90(17) . . ?
C112 C111 C116 119.76(19) . . ?
C112 C111 C110 120.96(18) . . ?
C116 C111 C110 119.21(18) . . ?
C111 C112 C113 120.84(19) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C114 C113 C112 118.47(19) . . ?
C114 C113 C117 120.67(19) . . ?
C112 C113 C117 120.85(19) . . ?
C113 C114 C115 121.82(19) . . ?
C113 C114 H114 119.1 . . ?
C115 C114 H114 119.1 . . ?
C114 C115 C116 118.81(19) . . ?
C114 C115 C118 120.8(2) . . ?
C116 C115 C118 120.4(2) . . ?
C111 C116 C115 120.24(19) . . ?
C111 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C113 C117 H11A 109.5 . . ?
C113 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C113 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C115 C118 H11D 109.5 . . ?
C115 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C115 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C115 C118 H11G 109.5 . . ?
C115 C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C115 C118 H11I 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
O12 C120 C11 123.44(17) . . ?
O12 C120 C121 114.37(16) . . ?
C11 C120 C121 122.10(16) . . ?
C122 C121 C126 119.78(18) . . ?
C122 C121 C120 117.89(17) . . ?
C126 C121 C120 121.95(17) . . ?
C121 C122 C123 120.87(18) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 H122 119.6 . . ?
C122 C123 C124 118.29(19) . . ?
C122 C123 C127 120.36(19) . . ?
C124 C123 C127 121.35(19) . . ?
C125 C124 C123 122.15(19) . . ?
C125 C124 H124 118.9 . . ?
C123 C124 H124 118.9 . . ?
C124 C125 C126 118.46(19) . . ?
C124 C125 C128 120.78(19) . . ?
C126 C125 C128 120.75(19) . . ?
C121 C126 C125 120.44(19) . . ?
C121 C126 H126 119.8 . . ?
C125 C126 H126 119.8 . . ?
C123 C127 H12A 109.5 . . ?
C123 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C123 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C125 C128 H12D 109.5 . . ?
C125 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C125 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
O13 C130 C131 119.12(19) . . ?
O13 C130 C11 121.32(19) . . ?
C131 C130 C11 119.51(18) . . ?
C132 C131 C136 119.9(2) . . ?
C132 C131 C130 121.22(19) . . ?
C136 C131 C130 118.7(2) . . ?
C131 C132 C133 120.7(2) . . ?
C131 C132 H132 119.6 . . ?
C133 C132 H132 119.6 . . ?
C134 C133 C132 118.0(2) . . ?
C134 C133 C137 120.7(2) . . ?
C132 C133 C137 121.3(2) . . ?
C135 C134 C133 122.4(2) . . ?
C135 C134 H134 118.8 . . ?
C133 C134 H134 118.8 . . ?
C134 C135 C136 118.7(2) . . ?
C134 C135 C138 120.4(2) . . ?
C136 C135 C138 120.9(3) . . ?
C135 C136 C131 120.1(2) . . ?
C135 C136 H136 119.9 . . ?
C131 C136 H136 119.9 . . ?
C133 C137 H13A 109.5 . . ?
C133 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C133 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C135 C138 H13D 109.5 . . ?
C135 C138 H13E 109.5 . . ?
H13D C138 H13E 109.5 . . ?
C135 C138 H13F 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C135 C138 H13G 109.5 . . ?
C135 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C135 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C210 O21 Tb1 125.57(12) . . ?
C220 O22 Tb1 131.20(13) . . ?
C210 C21 C220 124.63(18) . . ?
C210 C21 H21 116.6(15) . . ?
C220 C21 H21 118.6(15) . . ?
O21 C210 C21 123.73(18) . . ?
O21 C210 C211 116.98(17) . . ?
C21 C210 C211 119.29(17) . . ?
C216 C211 C212 119.00(18) . . ?
C216 C211 C210 119.47(17) . . ?
C212 C211 C210 121.49(18) . . ?
C213 C212 C211 121.1(2) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C214 C213 C212 118.36(19) . . ?
C214 C213 C217 120.7(2) . . ?
C212 C213 C217 121.0(2) . . ?
C213 C214 C215 121.88(19) . . ?
C213 C214 H214 119.1 . . ?
C215 C214 H214 119.1 . . ?
C216 C215 C214 118.5(2) . . ?
C216 C215 C218 122.0(2) . . ?
C214 C215 C218 119.47(19) . . ?
C211 C216 C215 121.15(19) . . ?
C211 C216 H216 119.4 . . ?
C215 C216 H216 119.4 . . ?
C213 C217 H21A 109.5 . . ?
C213 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
C213 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
C215 C218 H21D 109.5 . . ?
C215 C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
C215 C218 H21F 109.5 . . ?
H21D C218 H21F 109.5 . . ?
H21E C218 H21F 109.5 . . ?
O22 C220 C21 123.50(18) . . ?
O22 C220 C221 117.55(17) . . ?
C21 C220 C221 118.94(17) . . ?
C222 C221 C226 118.93(18) . . ?
C222 C221 C220 119.47(18) . . ?
C226 C221 C220 121.50(18) . . ?
C223 C222 C221 120.62(19) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C224 C223 C222 119.04(19) . . ?
C224 C223 C227 121.04(19) . . ?
C222 C223 C227 119.9(2) . . ?
C223 C224 C225 121.82(19) . . ?
C223 C224 H224 119.1 . . ?
C225 C224 H224 119.1 . . ?
C226 C225 C224 117.99(19) . . ?
C226 C225 C228 120.09(19) . . ?
C224 C225 C228 121.92(19) . . ?
C225 C226 C221 121.58(19) . . ?
C225 C226 H226 119.2 . . ?
C221 C226 H226 119.2 . . ?
C223 C227 H22A 109.5 . . ?
C223 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C223 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
C225 C228 H22D 109.5 . . ?
C225 C228 H22E 109.5 . . ?
H22D C228 H22E 109.5 . . ?
C225 C228 H22F 109.5 . . ?
H22D C228 H22F 109.5 . . ?
H22E C228 H22F 109.5 . . ?
C225 C228 H22G 109.5 . . ?
H22D C228 H22G 140.8 . . ?
H22E C228 H22G 52.0 . . ?
H22F C228 H22G 60.5 . . ?
C225 C228 H22H 109.5 . . ?
H22D C228 H22H 60.5 . . ?
H22E C228 H22H 140.8 . . ?
H22F C228 H22H 52.0 . . ?
H22G C228 H22H 109.5 . . ?
C225 C228 H22I 109.5 . . ?
H22D C228 H22I 52.0 . . ?
H22E C228 H22I 60.5 . . ?
H22F C228 H22I 140.8 . . ?
H22G C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
C310 O31 Tb1 162.04(12) . . ?
C310 O31 Tb1 88.19(10) . 3_665 ?
Tb1 O31 Tb1 109.14(5) . 3_665 ?
C310 O32 Tb1 98.09(11) . 3_665 ?
O32 C310 O31 119.88(17) . . ?
O32 C310 C311 119.33(16) . . ?
O31 C310 C311 120.70(17) . . ?
O32 C310 Tb1 56.27(9) . 3_665 ?
O31 C310 Tb1 65.25(10) . 3_665 ?
C311 C310 Tb1 163.52(12) . 3_665 ?
C312 C311 C316 120.03(18) . . ?
C312 C311 C310 121.28(17) . . ?
C316 C311 C310 118.65(17) . . ?
C313 C312 C311 120.22(19) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C312 C313 C314 118.81(19) . . ?
C312 C313 C317 120.50(19) . . ?
C314 C313 C317 120.69(19) . . ?
C315 C314 C313 121.84(19) . . ?
C315 C314 H314 119.1 . . ?
C313 C314 H314 119.1 . . ?
C314 C315 C316 118.62(19) . . ?
C314 C315 C318 120.50(19) . . ?
C316 C315 C318 120.9(2) . . ?
C315 C316 C311 120.47(19) . . ?
C315 C316 H316 119.8 . . ?
C311 C316 H316 119.8 . . ?
C313 C317 H31A 109.5 . . ?
C313 C317 H31B 109.5 . . ?
H31A C317 H31B 109.5 . . ?
C313 C317 H31C 109.5 . . ?
H31A C317 H31C 109.5 . . ?
H31B C317 H31C 109.5 . . ?
C315 C318 H31D 109.5 . . ?
C315 C318 H31E 109.5 . . ?
H31D C318 H31E 109.5 . . ?
C315 C318 H31F 109.5 . . ?
H31D C318 H31F 109.5 . . ?
H31E C318 H31F 109.5 . . ?
C2 O1 Tb1 132.96(12) . . ?
C2 O1 H1 105(2) . . ?
Tb1 O1 H1 119(2) . . ?
O1 C2 C3 110.0(2) . . ?
O1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 O4 H4 109.5 . . ?
O4 C5 C6 108.1(9) . . ?
O4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5' O4' H4' 109.5 . . ?
O4' C5' C6' 105.7(17) . . ?
O4' C5' H5'A 110.6 . . ?
C6' C5' H5'A 110.6 . . ?
O4' C5' H5'B 110.6 . . ?
C6' C5' H5'B 110.6 . . ?
H5'A C5' H5'B 108.7 . . ?
C5' C6' H6'A 109.5 . . ?
C5' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C5' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C8 O7 H7 107(3) . . ?
O7 C8 C9 113.4(3) . . ?
O7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
O7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O11 C110 C11 26.1(3) . . . . ?
Tb1 O11 C110 C111 -153.48(13) . . . . ?
C120 C11 C110 O11 -4.2(3) . . . . ?
C130 C11 C110 O11 171.09(18) . . . . ?
C120 C11 C110 C111 175.37(17) . . . . ?
C130 C11 C110 C111 -9.3(3) . . . . ?
O11 C110 C111 C112 124.7(2) . . . . ?
C11 C110 C111 C112 -54.9(3) . . . . ?
O11 C110 C111 C116 -52.3(2) . . . . ?
C11 C110 C111 C116 128.1(2) . . . . ?
C116 C111 C112 C113 0.8(3) . . . . ?
C110 C111 C112 C113 -176.23(18) . . . . ?
C111 C112 C113 C114 -2.3(3) . . . . ?
C111 C112 C113 C117 176.30(19) . . . . ?
C112 C113 C114 C115 1.6(3) . . . . ?
C117 C113 C114 C115 -177.1(2) . . . . ?
C113 C114 C115 C116 0.8(3) . . . . ?
C113 C114 C115 C118 -179.2(2) . . . . ?
C112 C111 C116 C115 1.6(3) . . . . ?
C110 C111 C116 C115 178.69(18) . . . . ?
C114 C115 C116 C111 -2.4(3) . . . . ?
C118 C115 C116 C111 177.59(19) . . . . ?
Tb1 O12 C120 C11 6.0(3) . . . . ?
Tb1 O12 C120 C121 -170.70(13) . . . . ?
C110 C11 C120 O12 -10.7(3) . . . . ?
C130 C11 C120 O12 174.10(18) . . . . ?
C110 C11 C120 C121 165.75(18) . . . . ?
C130 C11 C120 C121 -9.4(3) . . . . ?
O12 C120 C121 C122 -34.6(2) . . . . ?
C11 C120 C121 C122 148.59(19) . . . . ?
O12 C120 C121 C126 138.26(19) . . . . ?
C11 C120 C121 C126 -38.5(3) . . . . ?
C126 C121 C122 C123 1.1(3) . . . . ?
C120 C121 C122 C123 174.18(17) . . . . ?
C121 C122 C123 C124 -1.9(3) . . . . ?
C121 C122 C123 C127 177.45(19) . . . . ?
C122 C123 C124 C125 1.3(3) . . . . ?
C127 C123 C124 C125 -178.0(2) . . . . ?
C123 C124 C125 C126 -0.1(3) . . . . ?
C123 C124 C125 C128 -179.0(2) . . . . ?
C122 C121 C126 C125 0.2(3) . . . . ?
C120 C121 C126 C125 -172.58(18) . . . . ?
C124 C125 C126 C121 -0.7(3) . . . . ?
C128 C125 C126 C121 178.26(19) . . . . ?
C120 C11 C130 O13 119.6(2) . . . . ?
C110 C11 C130 O13 -55.8(3) . . . . ?
C120 C11 C130 C131 -62.9(3) . . . . ?
C110 C11 C130 C131 121.8(2) . . . . ?
O13 C130 C131 C132 153.5(2) . . . . ?
C11 C130 C131 C132 -24.2(3) . . . . ?
O13 C130 C131 C136 -21.9(3) . . . . ?
C11 C130 C131 C136 160.48(19) . . . . ?
C136 C131 C132 C133 1.3(3) . . . . ?
C130 C131 C132 C133 -174.0(2) . . . . ?
C131 C132 C133 C134 -2.7(3) . . . . ?
C131 C132 C133 C137 176.5(2) . . . . ?
C132 C133 C134 C135 2.0(3) . . . . ?
C137 C133 C134 C135 -177.1(2) . . . . ?
C133 C134 C135 C136 0.1(4) . . . . ?
C133 C134 C135 C138 179.1(2) . . . . ?
C134 C135 C136 C131 -1.5(3) . . . . ?
C138 C135 C136 C131 179.5(2) . . . . ?
C132 C131 C136 C135 0.9(3) . . . . ?
C130 C131 C136 C135 176.3(2) . . . . ?
Tb1 O21 C210 C21 37.6(3) . . . . ?
Tb1 O21 C210 C211 -142.03(14) . . . . ?
C220 C21 C210 O21 3.4(3) . . . . ?
C220 C21 C210 C211 -176.96(18) . . . . ?
O21 C210 C211 C216 24.9(3) . . . . ?
C21 C210 C211 C216 -154.76(19) . . . . ?
O21 C210 C211 C212 -157.36(18) . . . . ?
C21 C210 C211 C212 23.0(3) . . . . ?
C216 C211 C212 C213 1.1(3) . . . . ?
C210 C211 C212 C213 -176.66(19) . . . . ?
C211 C212 C213 C214 -0.8(3) . . . . ?
C211 C212 C213 C217 179.4(2) . . . . ?
C212 C213 C214 C215 0.5(3) . . . . ?
C217 C213 C214 C215 -179.6(2) . . . . ?
C213 C214 C215 C216 -0.5(3) . . . . ?
C213 C214 C215 C218 178.9(2) . . . . ?
C212 C211 C216 C215 -1.1(3) . . . . ?
C210 C211 C216 C215 176.67(18) . . . . ?
C214 C215 C216 C211 0.8(3) . . . . ?
C218 C215 C216 C211 -178.6(2) . . . . ?
Tb1 O22 C220 C21 -10.4(3) . . . . ?
Tb1 O22 C220 C221 170.84(12) . . . . ?
C210 C21 C220 O22 -18.5(3) . . . . ?
C210 C21 C220 C221 160.25(19) . . . . ?
O22 C220 C221 C222 -11.7(3) . . . . ?
C21 C220 C221 C222 169.53(19) . . . . ?
O22 C220 C221 C226 164.67(18) . . . . ?
C21 C220 C221 C226 -14.1(3) . . . . ?
C226 C221 C222 C223 -0.9(3) . . . . ?
C220 C221 C222 C223 175.47(18) . . . . ?
C221 C222 C223 C224 0.2(3) . . . . ?
C221 C222 C223 C227 -179.21(19) . . . . ?
C222 C223 C224 C225 0.9(3) . . . . ?
C227 C223 C224 C225 -179.7(2) . . . . ?
C223 C224 C225 C226 -1.2(3) . . . . ?
C223 C224 C225 C228 179.5(2) . . . . ?
C224 C225 C226 C221 0.4(3) . . . . ?
C228 C225 C226 C221 179.76(19) . . . . ?
C222 C221 C226 C225 0.6(3) . . . . ?
C220 C221 C226 C225 -175.72(18) . . . . ?
Tb1 O32 C310 O31 -15.39(18) 3_665 . . . ?
Tb1 O32 C310 C311 161.33(14) 3_665 . . . ?
Tb1 O31 C310 O32 -151.0(3) . . . . ?
Tb1 O31 C310 O32 14.06(17) 3_665 . . . ?
Tb1 O31 C310 C311 32.3(5) . . . . ?
Tb1 O31 C310 C311 -162.61(15) 3_665 . . . ?
Tb1 O31 C310 Tb1 -165.0(4) . . . 3_665 ?
O32 C310 C311 C312 -172.17(18) . . . . ?
O31 C310 C311 C312 4.5(3) . . . . ?
Tb1 C310 C311 C312 -102.4(5) 3_665 . . . ?
O32 C310 C311 C316 5.5(3) . . . . ?
O31 C310 C311 C316 -177.77(17) . . . . ?
Tb1 C310 C311 C316 75.3(5) 3_665 . . . ?
C316 C311 C312 C313 -1.0(3) . . . . ?
C310 C311 C312 C313 176.64(18) . . . . ?
C311 C312 C313 C314 1.1(3) . . . . ?
C311 C312 C313 C317 -179.2(2) . . . . ?
C312 C313 C314 C315 -0.7(3) . . . . ?
C317 C313 C314 C315 179.6(2) . . . . ?
C313 C314 C315 C316 0.2(3) . . . . ?
C313 C314 C315 C318 179.5(2) . . . . ?
C314 C315 C316 C311 -0.2(3) . . . . ?
C318 C315 C316 C311 -179.42(19) . . . . ?
C312 C311 C316 C315 0.6(3) . . . . ?
C310 C311 C316 C315 -177.14(17) . . . . ?
Tb1 O1 C2 C3 -109.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O21 0.836(10) 1.989(14) 2.7949(19) 162(3) 3_665
O4 H4 O7 0.84 2.01 2.842(16) 172.1 .
O4' H4' O7 0.84 1.83 2.66(3) 167.4 .
O7 H7 O13 0.839(10) 1.974(11) 2.810(3) 174(4) .

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_mxm263la
_database_code_depnum_ccdc_archive 'CCDC 1846438'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;


# Start Validation Reply Form

_vrf_PLAT971_mxm263la            
;
PROBLEM: Check Calcd Residual Density  0.66A From     Yb1       3.82 eA-3  
          
RESPONSE: This could not be modelled as it is too close to the atom.
;

_vrf_PLAT973_mxm263la            
;
PROBLEM: Check Calcd Positive Residual Density on     Yb2       2.31 eA-3     
          
RESPONSE: This could not be modelled as it is too close to the atom.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H61 O7 Yb'
_chemical_formula_sum            'C58 H61 O7 Yb'
_chemical_formula_weight         1043.10

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   27.6844(3)
_cell_length_b                   12.2823(1)
_cell_length_c                   30.1388(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.316(1)
_cell_angle_gamma                90
_cell_volume                     9884.06(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    65692
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      32.283
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0005311
_diffrn_orient_matrix_UB_12      0.0573943
_diffrn_orient_matrix_UB_13      0.0024249
_diffrn_orient_matrix_UB_21      -0.0262260
_diffrn_orient_matrix_UB_22      -0.0001676
_diffrn_orient_matrix_UB_23      -0.0100969
_diffrn_orient_matrix_UB_31      -0.0041781
_diffrn_orient_matrix_UB_32      -0.0063923
_diffrn_orient_matrix_UB_33      0.0220843

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             4280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.945
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83507
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            204134
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         32.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             33939
_reflns_number_gt                28533
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0650P)²+22.0000P] 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         33939
_refine_ls_number_parameters     1206
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.004
_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 0.07797(2) 0.84136(2) 0.52066(2) 0.01998(4) Uani 1 1 d . . . . .
O1 O 0.05554(10) 1.01107(19) 0.48728(9) 0.0330(5) Uani 1 1 d . . . . .
H1 H 0.036949 1.052692 0.497529 0.040 Uiso 1 1 calc R U . . .
C1 C 0.07755(16) 1.0710(3) 0.45603(14) 0.0414(9) Uani 1 1 d . . . . .
H1A H 0.057123 1.135400 0.444693 0.062 Uiso 1 1 calc R U . . .
H1B H 0.078839 1.024275 0.430000 0.062 Uiso 1 1 calc R U . . .
H1C H 0.111549 1.093744 0.472262 0.062 Uiso 1 1 calc R U . . .
C10 C 0.21056(12) 0.8947(3) 0.52534(11) 0.0261(6) Uani 1 1 d . . . . .
H10 H 0.245023 0.903557 0.526771 0.031 Uiso 1 1 calc R U . . .
O11 O 0.15156(8) 0.88335(18) 0.56960(7) 0.0225(4) Uani 1 1 d . . . . .
O12 O 0.13028(9) 0.86527(19) 0.47646(8) 0.0268(4) Uani 1 1 d . . . . .
C110 C 0.19634(11) 0.8944(2) 0.56670(10) 0.0207(5) Uani 1 1 d . . . . .
C111 C 0.23573(11) 0.9132(3) 0.61071(11) 0.0244(6) Uani 1 1 d . . . . .
C112 C 0.28570(12) 0.8864(3) 0.61590(12) 0.0296(7) Uani 1 1 d . . . . .
H112 H 0.295437 0.853027 0.591172 0.035 Uiso 1 1 calc R U . . .
C113 C 0.32138(13) 0.9078(4) 0.65658(13) 0.0393(8) Uani 1 1 d . . . . .
H113 H 0.355173 0.887290 0.659514 0.047 Uiso 1 1 calc R U . . .
C114 C 0.30903(15) 0.9586(4) 0.69335(14) 0.0455(10) Uani 1 1 d . . . . .
C115 C 0.25896(15) 0.9846(3) 0.68845(13) 0.0397(8) Uani 1 1 d . . . . .
H115 H 0.249438 1.018666 0.713145 0.048 Uiso 1 1 calc R U . . .
C116 C 0.22281(13) 0.9615(3) 0.64807(11) 0.0304(7) Uani 1 1 d . . . . .
H116 H 0.188760 0.978707 0.645695 0.036 Uiso 1 1 calc R U . . .
C117 C 0.3499(2) 0.9819(6) 0.73689(18) 0.080(2) Uani 1 1 d . . . . .
H11A H 0.365489 0.911410 0.748632 0.096 Uiso 1 1 calc R U . . .
H11B H 0.375865 1.025818 0.728131 0.096 Uiso 1 1 calc R U . . .
C118 C 0.33715(18) 1.0371(4) 0.77493(15) 0.0548(12) Uani 1 1 d . . . . .
H11C H 0.367479 1.047010 0.800149 0.082 Uiso 1 1 calc R U . . .
H11D H 0.312903 0.993245 0.785667 0.082 Uiso 1 1 calc R U . . .
H11E H 0.322492 1.108370 0.764623 0.082 Uiso 1 1 calc R U . . .
C120 C 0.17667(12) 0.8826(2) 0.48217(10) 0.0236(6) Uani 1 1 d . . . . .
C121 C 0.19418(14) 0.8925(3) 0.43920(11) 0.0305(7) Uani 1 1 d . . . . .
C122 C 0.24473(16) 0.8978(3) 0.43975(14) 0.0407(9) Uani 1 1 d . . . . .
H122 H 0.269644 0.894120 0.468249 0.049 Uiso 1 1 calc R U . . .
C123 C 0.2590(2) 0.9083(4) 0.39898(16) 0.0569(14) Uani 1 1 d . . . . .
H123 H 0.293580 0.911434 0.400017 0.068 Uiso 1 1 calc R U . . .
C124 C 0.2238(2) 0.9141(4) 0.35727(15) 0.0638(16) Uani 1 1 d . . . . .
C125 C 0.1734(2) 0.9089(4) 0.35651(14) 0.0585(14) Uani 1 1 d . . . . .
H125 H 0.148730 0.913127 0.327888 0.070 Uiso 1 1 calc R U . . .
C126 C 0.15837(19) 0.8974(3) 0.39711(12) 0.0441(10) Uani 1 1 d . . . . .
H126 H 0.123783 0.892959 0.395896 0.053 Uiso 1 1 calc R U . . .
C127 C 0.2410(2) 0.9235(4) 0.31384(18) 0.0675(15) Uani 1 1 d D U . . .
H12A H 0.272407 0.881709 0.317585 0.081 Uiso 1 1 calc R U . . .
H12B H 0.215340 0.891172 0.287883 0.081 Uiso 1 1 calc R U . . .
C128 C 0.2497(3) 1.0390(4) 0.3028(2) 0.086(2) Uani 1 1 d D U . . .
H12C H 0.260548 1.041852 0.274446 0.128 Uiso 1 1 calc R U . . .
H12D H 0.275677 1.070632 0.328140 0.128 Uiso 1 1 calc R U . . .
H12E H 0.218542 1.080332 0.298731 0.128 Uiso 1 1 calc R U . . .
C20 C -0.01009(11) 0.6360(2) 0.45574(11) 0.0226(5) Uani 1 1 d . . . . .
H20 H -0.032111 0.578205 0.442740 0.027 Uiso 1 1 calc R U . . .
O21 O 0.07458(8) 0.68711(18) 0.48002(8) 0.0251(4) Uani 1 1 d . . . . .
O22 O -0.00612(8) 0.81367(17) 0.48793(7) 0.0216(4) Uani 1 1 d . . . . .
C210 C 0.04112(11) 0.6217(2) 0.45942(10) 0.0196(5) Uani 1 1 d . . . . .
C211 C 0.05777(11) 0.5264(2) 0.43654(10) 0.0209(5) Uani 1 1 d . . . . .
C212 C 0.02769(12) 0.4349(3) 0.42312(13) 0.0306(7) Uani 1 1 d . . . . .
H212 H -0.004676 0.432171 0.428311 0.037 Uiso 1 1 calc R U . . .
C213 C 0.04474(13) 0.3478(3) 0.40225(15) 0.0367(8) Uani 1 1 d . . . . .
H213 H 0.023608 0.286429 0.392990 0.044 Uiso 1 1 calc R U . . .
C214 C 0.09212(14) 0.3483(3) 0.39455(15) 0.0352(8) Uani 1 1 d . . . . .
C215 C 0.12216(12) 0.4387(3) 0.40852(13) 0.0318(7) Uani 1 1 d . . . . .
H215 H 0.154802 0.440418 0.403910 0.038 Uiso 1 1 calc R U . . .
C216 C 0.10535(12) 0.5270(3) 0.42920(11) 0.0264(6) Uani 1 1 d . . . . .
H216 H 0.126530 0.588376 0.438397 0.032 Uiso 1 1 calc R U . . .
C217 C 0.10962(18) 0.2529(4) 0.37104(19) 0.0556(13) Uani 1 1 d . . . . .
H21A H 0.101176 0.184152 0.384422 0.067 Uiso 1 1 calc R U . . .
H21B H 0.146481 0.256193 0.376704 0.067 Uiso 1 1 calc R U . . .
C218 C 0.0853(3) 0.2530(6) 0.3191(2) 0.099(3) Uani 1 1 d . . . . .
H21C H 0.097865 0.191011 0.304965 0.148 Uiso 1 1 calc R U . . .
H21D H 0.093728 0.320923 0.305744 0.148 Uiso 1 1 calc R U . . .
H21E H 0.048906 0.247306 0.313378 0.148 Uiso 1 1 calc R U . . .
C220 C -0.03095(11) 0.7288(2) 0.46980(10) 0.0197(5) Uani 1 1 d . . . . .
C221 C -0.08644(11) 0.7310(2) 0.46088(10) 0.0217(5) Uani 1 1 d . . . . .
C222 C -0.11156(12) 0.6412(3) 0.47245(12) 0.0272(6) Uani 1 1 d . . . . .
H222 H -0.092948 0.578658 0.485485 0.033 Uiso 1 1 calc R U . . .
C223 C -0.16302(13) 0.6415(3) 0.46532(13) 0.0320(7) Uani 1 1 d . . . . .
H223 H -0.179030 0.579296 0.473716 0.038 Uiso 1 1 calc R U . . .
C224 C -0.19161(12) 0.7304(3) 0.44620(12) 0.0308(7) Uani 1 1 d . . . . .
C225 C -0.16676(13) 0.8195(3) 0.43390(14) 0.0346(8) Uani 1 1 d . . . . .
H225 H -0.185708 0.881022 0.420134 0.042 Uiso 1 1 calc R U . . .
C226 C -0.11465(13) 0.8210(3) 0.44127(13) 0.0309(7) Uani 1 1 d . . . . .
H226 H -0.098624 0.883188 0.432923 0.037 Uiso 1 1 calc R U . . .
C227 C -0.24709(14) 0.7327(4) 0.44012(15) 0.0431(9) Uani 1 1 d . . . . .
H22A H -0.261694 0.662113 0.427352 0.052 Uiso 1 1 calc R U . . .
H22B H -0.262179 0.790484 0.417884 0.052 Uiso 1 1 calc R U . . .
C228 C -0.2598(2) 0.7539(7) 0.48598(19) 0.089(3) Uani 1 1 d . . . . .
H22C H -0.296117 0.762233 0.480451 0.134 Uiso 1 1 calc R U . . .
H22D H -0.243058 0.820622 0.499931 0.134 Uiso 1 1 calc R U . . .
H22E H -0.248346 0.692389 0.506812 0.134 Uiso 1 1 calc R U . . .
C30 C 0.06731(11) 0.8129(2) 0.63905(10) 0.0225(5) Uani 1 1 d . . . . .
H30 H 0.070461 0.809615 0.671183 0.027 Uiso 1 1 calc R U . . .
O31 O 0.04785(8) 0.92941(17) 0.57388(7) 0.0228(4) Uani 1 1 d . . . . .
O32 O 0.08039(9) 0.71780(17) 0.57513(7) 0.0235(4) Uani 1 1 d . . . . .
C310 C 0.04814(10) 0.9091(2) 0.61543(10) 0.0195(5) Uani 1 1 d . . . . .
C311 C 0.02542(11) 0.9942(2) 0.63925(10) 0.0208(5) Uani 1 1 d . . . . .
C312 C 0.01139(15) 0.9761(3) 0.67956(13) 0.0353(8) Uani 1 1 d . . . . .
H312 H 0.016784 0.906504 0.693784 0.042 Uiso 1 1 calc R U . . .
C313 C -0.01047(15) 1.0582(3) 0.69944(13) 0.0371(8) Uani 1 1 d . . . . .
H313 H -0.019812 1.043451 0.726979 0.045 Uiso 1 1 calc R U . . .
C314 C -0.01892(14) 1.1609(3) 0.68009(12) 0.0290(7) Uani 1 1 d . . . . .
C315 C -0.0049(2) 1.1787(3) 0.64006(15) 0.0535(13) Uani 1 1 d . . . . .
H315 H -0.009808 1.248585 0.626079 0.064 Uiso 1 1 calc R U . . .
C316 C 0.01642(18) 1.0964(3) 0.61977(13) 0.0445(11) Uani 1 1 d . . . . .
H316 H 0.024970 1.110829 0.591817 0.053 Uiso 1 1 calc R U . . .
C317 C -0.04328(17) 1.2490(3) 0.70202(14) 0.0403(9) Uani 1 1 d . . . . .
H31A H -0.079983 1.244645 0.688812 0.048 Uiso 1 1 calc R U . . .
H31B H -0.036416 1.233164 0.735322 0.048 Uiso 1 1 calc R U . . .
C318 C -0.02685(18) 1.3637(3) 0.69647(15) 0.0449(10) Uani 1 1 d . . . . .
H31C H -0.043536 1.413708 0.713005 0.067 Uiso 1 1 calc R U . . .
H31D H -0.035821 1.382876 0.663741 0.067 Uiso 1 1 calc R U . . .
H31E H 0.009518 1.369370 0.709031 0.067 Uiso 1 1 calc R U . . .
C320 C 0.08201(11) 0.7217(2) 0.61778(10) 0.0211(5) Uani 1 1 d . . . . .
C321 C 0.09786(11) 0.6185(2) 0.64401(10) 0.0227(5) Uani 1 1 d . . . . .
C322 C 0.09516(15) 0.6007(3) 0.68895(12) 0.0340(7) Uani 1 1 d . . . . .
H322 H 0.083605 0.656860 0.705222 0.041 Uiso 1 1 calc R U . . .
C323 C 0.10937(16) 0.5007(3) 0.70999(13) 0.0382(8) Uani 1 1 d . . . . .
H323 H 0.107002 0.489616 0.740539 0.046 Uiso 1 1 calc R U . . .
C324 C 0.12691(13) 0.4165(3) 0.68771(12) 0.0305(7) Uani 1 1 d . . . . .
C325 C 0.12969(13) 0.4343(3) 0.64293(12) 0.0317(7) Uani 1 1 d . . . . .
H325 H 0.141397 0.378093 0.626779 0.038 Uiso 1 1 calc R U . . .
C326 C 0.11540(13) 0.5342(3) 0.62154(11) 0.0277(6) Uani 1 1 d . . . . .
H326 H 0.117679 0.545073 0.590950 0.033 Uiso 1 1 calc R U . . .
C327 C 0.14245(16) 0.3077(3) 0.71083(15) 0.0404(9) Uani 1 1 d . . . . .
H32A H 0.116157 0.253109 0.697953 0.049 Uiso 1 1 calc R U . . .
H32B H 0.145136 0.314579 0.744117 0.049 Uiso 1 1 calc R U . . .
C328 C 0.1927(2) 0.2668(5) 0.70446(19) 0.0647(15) Uani 1 1 d . . . . .
H32C H 0.204073 0.203996 0.724543 0.097 Uiso 1 1 calc R U . . .
H32D H 0.217657 0.325151 0.712447 0.097 Uiso 1 1 calc R U . . .
H32E H 0.188404 0.245335 0.672337 0.097 Uiso 1 1 calc R U . . .
Yb2 Yb 0.42544(2) 0.66699(2) 0.47029(2) 0.01696(3) Uani 1 1 d . . . . .
O2 O 0.44136(8) 0.49298(17) 0.50274(7) 0.0210(4) Uani 1 1 d . . . . .
H2 H 0.464485 0.454666 0.497696 0.025 Uiso 1 1 calc R U . . .
C2 C 0.41472(16) 0.4309(3) 0.53023(14) 0.0380(8) Uani 1 1 d . . . . .
H2A H 0.432316 0.362178 0.539951 0.057 Uiso 1 1 calc R U . . .
H2B H 0.380583 0.415608 0.511755 0.057 Uiso 1 1 calc R U . . .
H2C H 0.413379 0.473305 0.557427 0.057 Uiso 1 1 calc R U . . .
C40 C 0.29323(11) 0.6294(3) 0.46913(10) 0.0316(7) Uani 1 1 d . . . . .
H40 H 0.258798 0.623662 0.468368 0.038 Uiso 1 1 calc R U . . .
O41 O 0.35058(7) 0.63609(18) 0.42371(7) 0.0205(4) Uani 1 1 d . . . . .
O42 O 0.37470(8) 0.64648(18) 0.51745(7) 0.0228(4) Uani 1 1 d . . . . .
C410 C 0.30583(11) 0.6324(3) 0.42728(10) 0.0224(5) Uani 1 1 d . . . . .
C411 C 0.26568(11) 0.6299(3) 0.38308(10) 0.0269(6) Uani 1 1 d . . . . .
C412 C 0.21523(12) 0.6167(3) 0.38057(11) 0.0309(7) Uani 1 1 d . . . . .
H412 H 0.204980 0.609884 0.408138 0.037 Uiso 1 1 calc R U . . .
C413 C 0.17946(12) 0.6134(3) 0.33845(11) 0.0338(8) Uani 1 1 d . . . . .
H413 H 0.145383 0.600627 0.337610 0.041 Uiso 1 1 calc R U . . .
C414 C 0.19279(12) 0.6285(3) 0.29743(11) 0.0340(7) Uani 1 1 d . . . . .
C415 C 0.24321(13) 0.6466(4) 0.30009(12) 0.0380(9) Uani 1 1 d . . . . .
H415 H 0.253150 0.658702 0.272644 0.046 Uiso 1 1 calc R U . . .
C416 C 0.27911(13) 0.6473(3) 0.34207(11) 0.0345(8) Uani 1 1 d . . . . .
H416 H 0.313223 0.659662 0.342954 0.041 Uiso 1 1 calc R U . . .
C417 C 0.15444(13) 0.6201(4) 0.25179(12) 0.0402(9) Uani 1 1 d . . . . .
H41A H 0.167127 0.657525 0.228033 0.048 Uiso 1 1 calc R U . . .
H41B H 0.123324 0.657324 0.253699 0.048 Uiso 1 1 calc R U . . .
C418 C 0.14270(17) 0.5025(4) 0.23771(16) 0.0525(11) Uani 1 1 d . . . . .
H41C H 0.119864 0.499939 0.206736 0.079 Uiso 1 1 calc R U . . .
H41D H 0.126855 0.467314 0.259465 0.079 Uiso 1 1 calc R U . . .
H41E H 0.173782 0.464151 0.237845 0.079 Uiso 1 1 calc R U . . .
C420 C 0.32819(11) 0.6343(2) 0.51222(9) 0.0197(5) Uani 1 1 d . . . . .
C421 C 0.31081(11) 0.6221(3) 0.55488(10) 0.0218(5) Uani 1 1 d . . . . .
C422 C 0.26032(13) 0.6133(3) 0.55404(11) 0.0345(8) Uani 1 1 d . . . . .
H422 H 0.235470 0.617298 0.525514 0.041 Uiso 1 1 calc R U . . .
C423 C 0.24598(15) 0.5986(4) 0.59459(13) 0.0401(9) Uani 1 1 d . . . . .
H423 H 0.211419 0.592563 0.593266 0.048 Uiso 1 1 calc R U . . .
C424 C 0.28126(14) 0.5926(3) 0.63693(11) 0.0312(7) Uani 1 1 d . . . . .
C425 C 0.33104(15) 0.6035(4) 0.63756(12) 0.0376(8) Uani 1 1 d . . . . .
H425 H 0.355748 0.601215 0.666213 0.045 Uiso 1 1 calc R U . . .
C426 C 0.34606(13) 0.6177(3) 0.59726(11) 0.0318(7) Uani 1 1 d . . . . .
H426 H 0.380654 0.624334 0.598817 0.038 Uiso 1 1 calc R U . . .
C427 C 0.26456(16) 0.5798(3) 0.68052(13) 0.0383(8) Uani 1 1 d . . . . .
H42A H 0.242428 0.515391 0.677594 0.046 Uiso 1 1 calc R U . . .
H42B H 0.294221 0.567033 0.706726 0.046 Uiso 1 1 calc R U . . .
C428 C 0.23693(17) 0.6792(4) 0.69016(14) 0.0450(10) Uani 1 1 d . . . . .
H42C H 0.225898 0.667233 0.718106 0.068 Uiso 1 1 calc R U . . .
H42D H 0.207704 0.692379 0.664147 0.068 Uiso 1 1 calc R U . . .
H42E H 0.259251 0.742456 0.694472 0.068 Uiso 1 1 calc R U . . .
C50 C 0.50991(10) 0.8677(2) 0.54330(10) 0.0196(5) Uani 1 1 d . . . . .
H50 H 0.531702 0.923475 0.558811 0.024 Uiso 1 1 calc R U . . .
O51 O 0.50653(7) 0.68814(17) 0.51293(7) 0.0187(4) Uani 1 1 d . . . . .
O52 O 0.42588(8) 0.82824(17) 0.50431(8) 0.0238(4) Uani 1 1 d . . . . .
C510 C 0.45770(10) 0.8893(2) 0.53025(9) 0.0171(5) Uani 1 1 d . . . . .
C511 C 0.43849(10) 0.9855(2) 0.55011(9) 0.0174(5) Uani 1 1 d . . . . .
C512 C 0.46835(11) 1.0757(2) 0.56656(11) 0.0237(6) Uani 1 1 d . . . . .
H512 H 0.501728 1.078466 0.563818 0.028 Uiso 1 1 calc R U . . .
C513 C 0.44959(13) 1.1613(3) 0.58695(13) 0.0303(7) Uani 1 1 d . . . . .
H513 H 0.470227 1.222865 0.597502 0.036 Uiso 1 1 calc R U . . .
C514 C 0.40129(13) 1.1591(3) 0.59225(12) 0.0294(7) Uani 1 1 d . . . . .
C515 C 0.37130(12) 1.0694(3) 0.57507(12) 0.0284(6) Uani 1 1 d . . . . .
H515 H 0.337926 1.066725 0.577835 0.034 Uiso 1 1 calc R U . . .
C516 C 0.38944(11) 0.9840(2) 0.55401(10) 0.0221(5) Uani 1 1 d . . . . .
H516 H 0.368284 0.924049 0.542152 0.027 Uiso 1 1 calc R U . . .
C517 C 0.38112(15) 1.2524(3) 0.61509(16) 0.0439(10) Uani 1 1 d . . . . .
H51A H 0.365357 1.305933 0.591056 0.053 Uiso 1 1 calc R U . . .
H51B H 0.354476 1.223591 0.628211 0.053 Uiso 1 1 calc R U . . .
C518 C 0.4179(2) 1.3102(5) 0.6518(2) 0.0767(19) Uani 1 1 d . . . . .
H51C H 0.401073 1.368517 0.664117 0.115 Uiso 1 1 calc R U . . .
H51D H 0.444020 1.341582 0.639163 0.115 Uiso 1 1 calc R U . . .
H51E H 0.433118 1.258972 0.676428 0.115 Uiso 1 1 calc R U . . .
C520 C 0.53114(10) 0.7698(2) 0.53474(9) 0.0167(5) Uani 1 1 d . . . . .
C521 C 0.58624(10) 0.7560(2) 0.55472(10) 0.0191(5) Uani 1 1 d . . . . .
C522 C 0.60530(11) 0.6617(2) 0.57876(11) 0.0224(5) Uani 1 1 d . . . . .
H522 H 0.583020 0.605274 0.582008 0.027 Uiso 1 1 calc R U . . .
C523 C 0.65655(12) 0.6491(3) 0.59810(11) 0.0248(6) Uani 1 1 d . . . . .
H523 H 0.668752 0.584503 0.614653 0.030 Uiso 1 1 calc R U . . .
C524 C 0.69012(11) 0.7301(3) 0.59343(10) 0.0252(6) Uani 1 1 d . . . . .
C525 C 0.67088(12) 0.8238(3) 0.56903(11) 0.0263(6) Uani 1 1 d . . . . .
H525 H 0.693241 0.879560 0.565246 0.032 Uiso 1 1 calc R U . . .
C526 C 0.61968(11) 0.8376(2) 0.55008(11) 0.0225(5) Uani 1 1 d . . . . .
H526 H 0.607456 0.902703 0.533964 0.027 Uiso 1 1 calc R U . . .
C527 C 0.74608(12) 0.7165(3) 0.61396(12) 0.0346(7) Uani 1 1 d . . . . .
H52A H 0.762534 0.787720 0.613013 0.042 Uiso 1 1 calc R U . . .
H52B H 0.759058 0.665339 0.594483 0.042 Uiso 1 1 calc R U . . .
C528 C 0.76087(15) 0.6745(4) 0.66354(15) 0.0507(11) Uani 1 1 d . . . . .
H52C H 0.797443 0.674099 0.675094 0.076 Uiso 1 1 calc R U . . .
H52D H 0.748047 0.600373 0.664391 0.076 Uiso 1 1 calc R U . . .
H52E H 0.746574 0.722146 0.682877 0.076 Uiso 1 1 calc R U . . .
C60 C 0.43907(12) 0.6792(2) 0.35198(10) 0.0227(5) Uani 1 1 d . . . . .
H60 H 0.435494 0.677018 0.319761 0.027 Uiso 1 1 calc R U . . .
O61 O 0.45885(8) 0.57481(16) 0.42059(7) 0.0195(4) Uani 1 1 d . . . . .
O62 O 0.42464(8) 0.78481(17) 0.41289(7) 0.0220(4) Uani 1 1 d . . . . .
C610 C 0.45762(10) 0.5866(2) 0.37808(9) 0.0184(5) Uani 1 1 d . . . . .
C611 C 0.47832(10) 0.4932(2) 0.35655(9) 0.0184(5) Uani 1 1 d . . . . .
C612 C 0.47592(12) 0.4875(2) 0.30957(10) 0.0234(6) Uani 1 1 d . . . . .
H612 H 0.461639 0.546137 0.289911 0.028 Uiso 1 1 calc R U . . .
C613 C 0.49410(12) 0.3974(3) 0.29138(10) 0.0259(6) Uani 1 1 d . . . . .
H613 H 0.492023 0.395553 0.259423 0.031 Uiso 1 1 calc R U . . .
C614 C 0.51535(11) 0.3096(3) 0.31897(10) 0.0229(5) Uani 1 1 d . . . . .
C615 C 0.51872(12) 0.3158(3) 0.36602(10) 0.0249(6) Uani 1 1 d . . . . .
H615 H 0.533607 0.257829 0.385784 0.030 Uiso 1 1 calc R U . . .
C616 C 0.50042(11) 0.4065(2) 0.38413(10) 0.0225(5) Uani 1 1 d . . . . .
H616 H 0.503125 0.409180 0.416198 0.027 Uiso 1 1 calc R U . . .
C617 C 0.53481(14) 0.2117(3) 0.29814(11) 0.0320(7) Uani 1 1 d . . . . .
H61A H 0.514106 0.202642 0.266120 0.038 Uiso 1 1 calc R U . . .
H61B H 0.569451 0.227593 0.296772 0.038 Uiso 1 1 calc R U . . .
C618 C 0.53508(14) 0.1047(3) 0.32328(13) 0.0327(7) Uani 1 1 d . . . . .
H61C H 0.544876 0.045761 0.305538 0.049 Uiso 1 1 calc R U . . .
H61D H 0.501511 0.090212 0.326880 0.049 Uiso 1 1 calc R U . . .
H61E H 0.559022 0.109001 0.353671 0.049 Uiso 1 1 calc R U . . .
C620 C 0.42540(11) 0.7757(2) 0.37116(10) 0.0214(5) Uani 1 1 d . . . . .
C621 C 0.41276(12) 0.8764(2) 0.34216(10) 0.0240(6) Uani 1 1 d . . . . .
C622 C 0.41754(14) 0.8839(3) 0.29714(11) 0.0308(7) Uani 1 1 d . . . . .
H622 H 0.427204 0.821608 0.282899 0.037 Uiso 1 1 calc R U . . .
C623 C 0.40833(15) 0.9814(3) 0.27314(12) 0.0359(8) Uani 1 1 d . . . . .
H623 H 0.411815 0.984741 0.242646 0.043 Uiso 1 1 calc R U . . .
C624 C 0.39401(14) 1.0747(3) 0.29298(13) 0.0328(7) Uani 1 1 d . . . . .
C625 C 0.38831(14) 1.0661(3) 0.33744(13) 0.0336(7) Uani 1 1 d . . . . .
H625 H 0.377904 1.127976 0.351415 0.040 Uiso 1 1 calc R U . . .
C626 C 0.39754(13) 0.9687(3) 0.36174(12) 0.0285(6) Uani 1 1 d . . . . .
H626 H 0.393430 0.965018 0.392013 0.034 Uiso 1 1 calc R U . . .
C627 C 0.38569(16) 1.1814(3) 0.26696(14) 0.0408(9) Uani 1 1 d . . . . .
H62A H 0.413472 1.193323 0.252494 0.049 Uiso 1 1 calc R U . . .
H62B H 0.386284 1.241588 0.288929 0.049 Uiso 1 1 calc R U . . .
C628 C 0.33626(17) 1.1841(4) 0.22994(16) 0.0490(11) Uani 1 1 d . . . . .
H62C H 0.332775 1.254321 0.213933 0.073 Uiso 1 1 calc R U . . .
H62D H 0.308538 1.174638 0.244162 0.073 Uiso 1 1 calc R U . . .
H62E H 0.335615 1.125236 0.207852 0.073 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O32 2.224(2) . ?
Yb1 O12 2.231(2) . ?
Yb1 O11 2.237(2) . ?
Yb1 O21 2.244(2) . ?
Yb1 O31 2.268(2) . ?
Yb1 O22 2.301(2) . ?
Yb1 O1 2.326(2) . ?
O1 C1 1.450(5) . ?
O1 H1 0.8400 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 C120 1.396(4) . ?
C10 C110 1.403(4) . ?
C10 H10 0.9500 . ?
O11 C110 1.273(3) . ?
O12 C120 1.268(4) . ?
C110 C111 1.496(4) . ?
C111 C112 1.390(4) . ?
C111 C116 1.401(4) . ?
C112 C113 1.381(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.391(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.392(5) . ?
C114 C117 1.516(6) . ?
C115 C116 1.386(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C118 1.453(7) . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C118 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C120 C121 1.503(4) . ?
C121 C126 1.390(5) . ?
C121 C122 1.397(5) . ?
C122 C123 1.393(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.374(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.391(8) . ?
C124 C127 1.511(6) . ?
C125 C126 1.400(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.491(4) . ?
C127 H12A 0.9900 . ?
C127 H12B 0.9900 . ?
C128 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C20 C220 1.394(4) . ?
C20 C210 1.403(4) . ?
C20 H20 0.9500 . ?
O21 C210 1.259(4) . ?
O22 C220 1.288(3) . ?
C210 C211 1.493(4) . ?
C211 C216 1.392(4) . ?
C211 C212 1.394(4) . ?
C212 C213 1.385(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.391(5) . ?
C213 H213 0.9500 . ?
C214 C215 1.384(5) . ?
C214 C217 1.514(5) . ?
C215 C216 1.391(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 C218 1.532(9) . ?
C217 H21A 0.9900 . ?
C217 H21B 0.9900 . ?
C218 H21C 0.9800 . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
C220 C221 1.488(4) . ?
C221 C226 1.392(4) . ?
C221 C222 1.396(4) . ?
C222 C223 1.384(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.382(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.394(5) . ?
C224 C227 1.498(5) . ?
C225 C226 1.400(5) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 C228 1.536(6) . ?
C227 H22A 0.9900 . ?
C227 H22B 0.9900 . ?
C228 H22C 0.9800 . ?
C228 H22D 0.9800 . ?
C228 H22E 0.9800 . ?
C30 C320 1.403(4) . ?
C30 C310 1.409(4) . ?
C30 H30 0.9500 . ?
O31 C310 1.275(3) . ?
O32 C320 1.275(4) . ?
C310 C311 1.498(4) . ?
C311 C316 1.380(4) . ?
C311 C312 1.388(4) . ?
C312 C313 1.391(5) . ?
C312 H312 0.9500 . ?
C313 C314 1.383(5) . ?
C313 H313 0.9500 . ?
C314 C315 1.380(5) . ?
C314 C317 1.516(5) . ?
C315 C316 1.391(5) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C317 C318 1.504(6) . ?
C317 H31A 0.9900 . ?
C317 H31B 0.9900 . ?
C318 H31C 0.9800 . ?
C318 H31D 0.9800 . ?
C318 H31E 0.9800 . ?
C320 C321 1.498(4) . ?
C321 C326 1.392(4) . ?
C321 C322 1.393(4) . ?
C322 C323 1.390(5) . ?
C322 H322 0.9500 . ?
C323 C324 1.389(5) . ?
C323 H323 0.9500 . ?
C324 C325 1.389(5) . ?
C324 C327 1.516(5) . ?
C325 C326 1.394(4) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C327 C328 1.538(6) . ?
C327 H32A 0.9900 . ?
C327 H32B 0.9900 . ?
C328 H32C 0.9800 . ?
C328 H32D 0.9800 . ?
C328 H32E 0.9800 . ?
Yb2 O41 2.208(2) . ?
Yb2 O52 2.229(2) . ?
Yb2 O62 2.251(2) . ?
Yb2 O42 2.261(2) . ?
Yb2 O61 2.2612(19) . ?
Yb2 O51 2.2880(19) . ?
Yb2 O2 2.343(2) . ?
O2 C2 1.461(4) . ?
O2 H2 0.8400 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C40 C410 1.395(4) . ?
C40 C420 1.401(4) . ?
C40 H40 0.9500 . ?
O41 C410 1.272(3) . ?
O42 C420 1.264(3) . ?
C410 C411 1.493(4) . ?
C411 C412 1.388(4) . ?
C411 C416 1.398(4) . ?
C412 C413 1.389(4) . ?
C412 H412 0.9500 . ?
C413 C414 1.393(5) . ?
C413 H413 0.9500 . ?
C414 C415 1.395(5) . ?
C414 C417 1.503(5) . ?
C415 C416 1.387(5) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C417 C418 1.517(7) . ?
C417 H41A 0.9900 . ?
C417 H41B 0.9900 . ?
C418 H41C 0.9800 . ?
C418 H41D 0.9800 . ?
C418 H41E 0.9800 . ?
C420 C421 1.495(4) . ?
C421 C426 1.388(4) . ?
C421 C422 1.396(4) . ?
C422 C423 1.393(5) . ?
C422 H422 0.9500 . ?
C423 C424 1.389(5) . ?
C423 H423 0.9500 . ?
C424 C425 1.379(5) . ?
C424 C427 1.512(4) . ?
C425 C426 1.395(5) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C427 C428 1.509(6) . ?
C427 H42A 0.9900 . ?
C427 H42B 0.9900 . ?
C428 H42C 0.9800 . ?
C428 H42D 0.9800 . ?
C428 H42E 0.9800 . ?
C50 C520 1.392(4) . ?
C50 C510 1.419(4) . ?
C50 H50 0.9500 . ?
O51 C520 1.291(3) . ?
O52 C510 1.259(3) . ?
C510 C511 1.485(4) . ?
C511 C512 1.392(4) . ?
C511 C516 1.394(4) . ?
C512 C513 1.387(4) . ?
C512 H512 0.9500 . ?
C513 C514 1.388(5) . ?
C513 H513 0.9500 . ?
C514 C515 1.394(5) . ?
C514 C517 1.517(5) . ?
C515 C516 1.387(4) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C517 C518 1.472(6) . ?
C517 H51A 0.9900 . ?
C517 H51B 0.9900 . ?
C518 H51C 0.9800 . ?
C518 H51D 0.9800 . ?
C518 H51E 0.9800 . ?
C520 C521 1.494(4) . ?
C521 C522 1.393(4) . ?
C521 C526 1.397(4) . ?
C522 C523 1.393(4) . ?
C522 H522 0.9500 . ?
C523 C524 1.394(4) . ?
C523 H523 0.9500 . ?
C524 C525 1.394(5) . ?
C524 C527 1.518(4) . ?
C525 C526 1.391(4) . ?
C525 H525 0.9500 . ?
C526 H526 0.9500 . ?
C527 C528 1.531(5) . ?
C527 H52A 0.9900 . ?
C527 H52B 0.9900 . ?
C528 H52C 0.9800 . ?
C528 H52D 0.9800 . ?
C528 H52E 0.9800 . ?
C60 C610 1.401(4) . ?
C60 C620 1.413(4) . ?
C60 H60 0.9500 . ?
O61 C610 1.281(3) . ?
O62 C620 1.268(4) . ?
C610 C611 1.503(4) . ?
C611 C616 1.389(4) . ?
C611 C612 1.402(4) . ?
C612 C613 1.387(4) . ?
C612 H612 0.9500 . ?
C613 C614 1.394(4) . ?
C613 H613 0.9500 . ?
C614 C615 1.398(4) . ?
C614 C617 1.519(4) . ?
C615 C616 1.394(4) . ?
C615 H615 0.9500 . ?
C616 H616 0.9500 . ?
C617 C618 1.516(5) . ?
C617 H61A 0.9900 . ?
C617 H61B 0.9900 . ?
C618 H61C 0.9800 . ?
C618 H61D 0.9800 . ?
C618 H61E 0.9800 . ?
C620 C621 1.502(4) . ?
C621 C626 1.393(4) . ?
C621 C622 1.401(4) . ?
C622 C623 1.387(5) . ?
C622 H622 0.9500 . ?
C623 C624 1.398(5) . ?
C623 H623 0.9500 . ?
C624 C625 1.394(5) . ?
C624 C627 1.514(5) . ?
C625 C626 1.390(5) . ?
C625 H625 0.9500 . ?
C626 H626 0.9500 . ?
C627 C628 1.521(6) . ?
C627 H62A 0.9900 . ?
C627 H62B 0.9900 . ?
C628 H62C 0.9800 . ?
C628 H62D 0.9800 . ?
C628 H62E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O32 Yb1 O12 129.27(9) . . ?
O32 Yb1 O11 79.98(8) . . ?
O12 Yb1 O11 75.02(8) . . ?
O32 Yb1 O21 79.37(8) . . ?
O12 Yb1 O21 74.06(8) . . ?
O11 Yb1 O21 117.00(8) . . ?
O32 Yb1 O31 75.42(8) . . ?
O12 Yb1 O31 141.02(8) . . ?
O11 Yb1 O31 82.22(8) . . ?
O21 Yb1 O31 144.91(8) . . ?
O32 Yb1 O22 92.61(8) . . ?
O12 Yb1 O22 120.41(8) . . ?
O11 Yb1 O22 163.49(7) . . ?
O21 Yb1 O22 75.50(8) . . ?
O31 Yb1 O22 81.63(8) . . ?
O32 Yb1 O1 152.04(8) . . ?
O12 Yb1 O1 76.41(9) . . ?
O11 Yb1 O1 99.85(9) . . ?
O21 Yb1 O1 123.53(9) . . ?
O31 Yb1 O1 76.86(8) . . ?
O22 Yb1 O1 79.79(9) . . ?
C1 O1 Yb1 128.7(2) . . ?
C1 O1 H1 109.5 . . ?
Yb1 O1 H1 120.4 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C120 C10 C110 123.4(3) . . ?
C120 C10 H10 118.3 . . ?
C110 C10 H10 118.3 . . ?
C110 O11 Yb1 135.50(19) . . ?
C120 O12 Yb1 137.3(2) . . ?
O11 C110 C10 124.6(3) . . ?
O11 C110 C111 116.8(2) . . ?
C10 C110 C111 118.5(3) . . ?
C112 C111 C116 117.9(3) . . ?
C112 C111 C110 122.3(3) . . ?
C116 C111 C110 119.8(3) . . ?
C113 C112 C111 120.8(3) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C112 C113 C114 121.6(3) . . ?
C112 C113 H113 119.2 . . ?
C114 C113 H113 119.2 . . ?
C113 C114 C115 117.8(3) . . ?
C113 C114 C117 119.4(4) . . ?
C115 C114 C117 122.9(4) . . ?
C116 C115 C114 121.0(3) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C115 C116 C111 120.9(3) . . ?
C115 C116 H116 119.5 . . ?
C111 C116 H116 119.5 . . ?
C118 C117 C114 119.4(4) . . ?
C118 C117 H11A 107.5 . . ?
C114 C117 H11A 107.5 . . ?
C118 C117 H11B 107.5 . . ?
C114 C117 H11B 107.5 . . ?
H11A C117 H11B 107.0 . . ?
C117 C118 H11C 109.5 . . ?
C117 C118 H11D 109.5 . . ?
H11C C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11C C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
O12 C120 C10 123.5(3) . . ?
O12 C120 C121 116.3(3) . . ?
C10 C120 C121 120.3(3) . . ?
C126 C121 C122 118.7(3) . . ?
C126 C121 C120 118.4(3) . . ?
C122 C121 C120 122.9(3) . . ?
C123 C122 C121 120.7(4) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C124 C123 C122 120.9(4) . . ?
C124 C123 H123 119.5 . . ?
C122 C123 H123 119.5 . . ?
C123 C124 C125 118.6(4) . . ?
C123 C124 C127 119.2(5) . . ?
C125 C124 C127 122.2(5) . . ?
C124 C125 C126 121.3(5) . . ?
C124 C125 H125 119.4 . . ?
C126 C125 H125 119.4 . . ?
C121 C126 C125 119.8(4) . . ?
C121 C126 H126 120.1 . . ?
C125 C126 H126 120.1 . . ?
C128 C127 C124 111.8(4) . . ?
C128 C127 H12A 109.3 . . ?
C124 C127 H12A 109.3 . . ?
C128 C127 H12B 109.3 . . ?
C124 C127 H12B 109.3 . . ?
H12A C127 H12B 107.9 . . ?
C127 C128 H12C 109.5 . . ?
C127 C128 H12D 109.5 . . ?
H12C C128 H12D 109.5 . . ?
C127 C128 H12E 109.5 . . ?
H12C C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C220 C20 C210 124.7(3) . . ?
C220 C20 H20 117.7 . . ?
C210 C20 H20 117.7 . . ?
C210 O21 Yb1 136.6(2) . . ?
C220 O22 Yb1 131.89(18) . . ?
O21 C210 C20 123.8(3) . . ?
O21 C210 C211 116.8(3) . . ?
C20 C210 C211 119.4(3) . . ?
C216 C211 C212 118.5(3) . . ?
C216 C211 C210 119.3(3) . . ?
C212 C211 C210 122.2(3) . . ?
C213 C212 C211 120.3(3) . . ?
C213 C212 H212 119.8 . . ?
C211 C212 H212 119.8 . . ?
C212 C213 C214 121.5(3) . . ?
C212 C213 H213 119.3 . . ?
C214 C213 H213 119.3 . . ?
C215 C214 C213 118.0(3) . . ?
C215 C214 C217 121.5(3) . . ?
C213 C214 C217 120.5(3) . . ?
C214 C215 C216 121.1(3) . . ?
C214 C215 H215 119.5 . . ?
C216 C215 H215 119.5 . . ?
C215 C216 C211 120.6(3) . . ?
C215 C216 H216 119.7 . . ?
C211 C216 H216 119.7 . . ?
C214 C217 C218 111.7(5) . . ?
C214 C217 H21A 109.3 . . ?
C218 C217 H21A 109.3 . . ?
C214 C217 H21B 109.3 . . ?
C218 C217 H21B 109.3 . . ?
H21A C217 H21B 107.9 . . ?
C217 C218 H21C 109.5 . . ?
C217 C218 H21D 109.5 . . ?
H21C C218 H21D 109.5 . . ?
C217 C218 H21E 109.5 . . ?
H21C C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
O22 C220 C20 125.0(3) . . ?
O22 C220 C221 118.2(2) . . ?
C20 C220 C221 116.8(3) . . ?
C226 C221 C222 118.2(3) . . ?
C226 C221 C220 121.8(3) . . ?
C222 C221 C220 120.0(3) . . ?
C223 C222 C221 121.3(3) . . ?
C223 C222 H222 119.3 . . ?
C221 C222 H222 119.3 . . ?
C224 C223 C222 121.3(3) . . ?
C224 C223 H223 119.4 . . ?
C222 C223 H223 119.4 . . ?
C223 C224 C225 117.6(3) . . ?
C223 C224 C227 121.4(4) . . ?
C225 C224 C227 121.0(3) . . ?
C224 C225 C226 121.9(3) . . ?
C224 C225 H225 119.1 . . ?
C226 C225 H225 119.1 . . ?
C221 C226 C225 119.7(3) . . ?
C221 C226 H226 120.1 . . ?
C225 C226 H226 120.1 . . ?
C224 C227 C228 111.4(4) . . ?
C224 C227 H22A 109.4 . . ?
C228 C227 H22A 109.4 . . ?
C224 C227 H22B 109.4 . . ?
C228 C227 H22B 109.4 . . ?
H22A C227 H22B 108.0 . . ?
C227 C228 H22C 109.5 . . ?
C227 C228 H22D 109.5 . . ?
H22C C228 H22D 109.5 . . ?
C227 C228 H22E 109.5 . . ?
H22C C228 H22E 109.5 . . ?
H22D C228 H22E 109.5 . . ?
C320 C30 C310 123.7(3) . . ?
C320 C30 H30 118.2 . . ?
C310 C30 H30 118.2 . . ?
C310 O31 Yb1 133.89(19) . . ?
C320 O32 Yb1 134.79(19) . . ?
O31 C310 C30 124.4(3) . . ?
O31 C310 C311 116.1(3) . . ?
C30 C310 C311 119.5(3) . . ?
C316 C311 C312 117.2(3) . . ?
C316 C311 C310 118.8(3) . . ?
C312 C311 C310 123.9(3) . . ?
C311 C312 C313 121.0(3) . . ?
C311 C312 H312 119.5 . . ?
C313 C312 H312 119.5 . . ?
C314 C313 C312 121.6(3) . . ?
C314 C313 H313 119.2 . . ?
C312 C313 H313 119.2 . . ?
C315 C314 C313 117.2(3) . . ?
C315 C314 C317 122.0(3) . . ?
C313 C314 C317 120.8(3) . . ?
C314 C315 C316 121.3(3) . . ?
C314 C315 H315 119.3 . . ?
C316 C315 H315 119.3 . . ?
C311 C316 C315 121.6(3) . . ?
C311 C316 H316 119.2 . . ?
C315 C316 H316 119.2 . . ?
C318 C317 C314 116.0(3) . . ?
C318 C317 H31A 108.3 . . ?
C314 C317 H31A 108.3 . . ?
C318 C317 H31B 108.3 . . ?
C314 C317 H31B 108.3 . . ?
H31A C317 H31B 107.4 . . ?
C317 C318 H31C 109.5 . . ?
C317 C318 H31D 109.5 . . ?
H31C C318 H31D 109.5 . . ?
C317 C318 H31E 109.5 . . ?
H31C C318 H31E 109.5 . . ?
H31D C318 H31E 109.5 . . ?
O32 C320 C30 123.6(3) . . ?
O32 C320 C321 115.3(3) . . ?
C30 C320 C321 121.0(3) . . ?
C326 C321 C322 118.1(3) . . ?
C326 C321 C320 117.6(3) . . ?
C322 C321 C320 124.2(3) . . ?
C323 C322 C321 120.1(3) . . ?
C323 C322 H322 120.0 . . ?
C321 C322 H322 120.0 . . ?
C324 C323 C322 122.0(3) . . ?
C324 C323 H323 119.0 . . ?
C322 C323 H323 119.0 . . ?
C323 C324 C325 117.9(3) . . ?
C323 C324 C327 121.8(3) . . ?
C325 C324 C327 120.3(3) . . ?
C324 C325 C326 120.4(3) . . ?
C324 C325 H325 119.8 . . ?
C326 C325 H325 119.8 . . ?
C321 C326 C325 121.5(3) . . ?
C321 C326 H326 119.3 . . ?
C325 C326 H326 119.3 . . ?
C324 C327 C328 112.7(3) . . ?
C324 C327 H32A 109.0 . . ?
C328 C327 H32A 109.0 . . ?
C324 C327 H32B 109.0 . . ?
C328 C327 H32B 109.0 . . ?
H32A C327 H32B 107.8 . . ?
C327 C328 H32C 109.5 . . ?
C327 C328 H32D 109.5 . . ?
H32C C328 H32D 109.5 . . ?
C327 C328 H32E 109.5 . . ?
H32C C328 H32E 109.5 . . ?
H32D C328 H32E 109.5 . . ?
O41 Yb2 O52 109.60(8) . . ?
O41 Yb2 O62 78.74(8) . . ?
O52 Yb2 O62 77.29(8) . . ?
O41 Yb2 O42 75.27(7) . . ?
O52 Yb2 O42 74.84(8) . . ?
O62 Yb2 O42 132.31(8) . . ?
O41 Yb2 O61 88.41(7) . . ?
O52 Yb2 O61 142.77(8) . . ?
O62 Yb2 O61 74.66(7) . . ?
O42 Yb2 O61 142.32(8) . . ?
O41 Yb2 O51 173.62(7) . . ?
O52 Yb2 O51 75.84(7) . . ?
O62 Yb2 O51 99.65(8) . . ?
O42 Yb2 O51 109.88(7) . . ?
O61 Yb2 O51 85.22(7) . . ?
O41 Yb2 O2 98.64(8) . . ?
O52 Yb2 O2 129.86(8) . . ?
O62 Yb2 O2 150.42(7) . . ?
O42 Yb2 O2 73.48(8) . . ?
O61 Yb2 O2 75.82(7) . . ?
O51 Yb2 O2 79.67(7) . . ?
C2 O2 Yb2 130.17(19) . . ?
C2 O2 H2 109.5 . . ?
Yb2 O2 H2 120.2 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C410 C40 C420 124.1(3) . . ?
C410 C40 H40 118.0 . . ?
C420 C40 H40 118.0 . . ?
C410 O41 Yb2 136.38(18) . . ?
C420 O42 Yb2 135.75(19) . . ?
O41 C410 C40 124.0(3) . . ?
O41 C410 C411 115.9(2) . . ?
C40 C410 C411 120.1(3) . . ?
C412 C411 C416 117.9(3) . . ?
C412 C411 C410 123.5(3) . . ?
C416 C411 C410 118.5(3) . . ?
C411 C412 C413 121.2(3) . . ?
C411 C412 H412 119.4 . . ?
C413 C412 H412 119.4 . . ?
C412 C413 C414 121.0(3) . . ?
C412 C413 H413 119.5 . . ?
C414 C413 H413 119.5 . . ?
C413 C414 C415 117.8(3) . . ?
C413 C414 C417 121.0(3) . . ?
C415 C414 C417 121.2(3) . . ?
C416 C415 C414 121.2(3) . . ?
C416 C415 H415 119.4 . . ?
C414 C415 H415 119.4 . . ?
C415 C416 C411 120.8(3) . . ?
C415 C416 H416 119.6 . . ?
C411 C416 H416 119.6 . . ?
C414 C417 C418 111.6(3) . . ?
C414 C417 H41A 109.3 . . ?
C418 C417 H41A 109.3 . . ?
C414 C417 H41B 109.3 . . ?
C418 C417 H41B 109.3 . . ?
H41A C417 H41B 108.0 . . ?
C417 C418 H41C 109.5 . . ?
C417 C418 H41D 109.5 . . ?
H41C C418 H41D 109.5 . . ?
C417 C418 H41E 109.5 . . ?
H41C C418 H41E 109.5 . . ?
H41D C418 H41E 109.5 . . ?
O42 C420 C40 123.5(3) . . ?
O42 C420 C421 117.0(3) . . ?
C40 C420 C421 119.5(3) . . ?
C426 C421 C422 118.1(3) . . ?
C426 C421 C420 119.2(3) . . ?
C422 C421 C420 122.7(3) . . ?
C423 C422 C421 120.7(3) . . ?
C423 C422 H422 119.7 . . ?
C421 C422 H422 119.7 . . ?
C424 C423 C422 121.2(3) . . ?
C424 C423 H423 119.4 . . ?
C422 C423 H423 119.4 . . ?
C425 C424 C423 117.7(3) . . ?
C425 C424 C427 122.1(3) . . ?
C423 C424 C427 120.1(3) . . ?
C424 C425 C426 121.8(3) . . ?
C424 C425 H425 119.1 . . ?
C426 C425 H425 119.1 . . ?
C421 C426 C425 120.5(3) . . ?
C421 C426 H426 119.8 . . ?
C425 C426 H426 119.8 . . ?
C428 C427 C424 111.7(3) . . ?
C428 C427 H42A 109.3 . . ?
C424 C427 H42A 109.3 . . ?
C428 C427 H42B 109.3 . . ?
C424 C427 H42B 109.3 . . ?
H42A C427 H42B 107.9 . . ?
C427 C428 H42C 109.5 . . ?
C427 C428 H42D 109.5 . . ?
H42C C428 H42D 109.5 . . ?
C427 C428 H42E 109.5 . . ?
H42C C428 H42E 109.5 . . ?
H42D C428 H42E 109.5 . . ?
C520 C50 C510 124.0(3) . . ?
C520 C50 H50 118.0 . . ?
C510 C50 H50 118.0 . . ?
C520 O51 Yb2 132.99(17) . . ?
C510 O52 Yb2 137.11(18) . . ?
O52 C510 C50 123.7(2) . . ?
O52 C510 C511 117.3(2) . . ?
C50 C510 C511 118.9(2) . . ?
C512 C511 C516 118.7(3) . . ?
C512 C511 C510 122.3(2) . . ?
C516 C511 C510 118.9(2) . . ?
C513 C512 C511 120.3(3) . . ?
C513 C512 H512 119.8 . . ?
C511 C512 H512 119.8 . . ?
C512 C513 C514 121.4(3) . . ?
C512 C513 H513 119.3 . . ?
C514 C513 H513 119.3 . . ?
C513 C514 C515 118.0(3) . . ?
C513 C514 C517 121.2(3) . . ?
C515 C514 C517 120.7(3) . . ?
C516 C515 C514 121.0(3) . . ?
C516 C515 H515 119.5 . . ?
C514 C515 H515 119.5 . . ?
C515 C516 C511 120.5(3) . . ?
C515 C516 H516 119.8 . . ?
C511 C516 H516 119.8 . . ?
C518 C517 C514 116.1(4) . . ?
C518 C517 H51A 108.3 . . ?
C514 C517 H51A 108.3 . . ?
C518 C517 H51B 108.3 . . ?
C514 C517 H51B 108.3 . . ?
H51A C517 H51B 107.4 . . ?
C517 C518 H51C 109.5 . . ?
C517 C518 H51D 109.5 . . ?
H51C C518 H51D 109.5 . . ?
C517 C518 H51E 109.5 . . ?
H51C C518 H51E 109.5 . . ?
H51D C518 H51E 109.5 . . ?
O51 C520 C50 125.0(2) . . ?
O51 C520 C521 117.5(2) . . ?
C50 C520 C521 117.4(2) . . ?
C522 C521 C526 118.6(3) . . ?
C522 C521 C520 120.7(3) . . ?
C526 C521 C520 120.7(3) . . ?
C523 C522 C521 121.0(3) . . ?
C523 C522 H522 119.5 . . ?
C521 C522 H522 119.5 . . ?
C522 C523 C524 120.7(3) . . ?
C522 C523 H523 119.6 . . ?
C524 C523 H523 119.6 . . ?
C523 C524 C525 118.1(3) . . ?
C523 C524 C527 121.1(3) . . ?
C525 C524 C527 120.8(3) . . ?
C526 C525 C524 121.5(3) . . ?
C526 C525 H525 119.2 . . ?
C524 C525 H525 119.2 . . ?
C525 C526 C521 120.1(3) . . ?
C525 C526 H526 119.9 . . ?
C521 C526 H526 120.0 . . ?
C524 C527 C528 114.6(3) . . ?
C524 C527 H52A 108.6 . . ?
C528 C527 H52A 108.6 . . ?
C524 C527 H52B 108.6 . . ?
C528 C527 H52B 108.6 . . ?
H52A C527 H52B 107.6 . . ?
C527 C528 H52C 109.5 . . ?
C527 C528 H52D 109.5 . . ?
H52C C528 H52D 109.5 . . ?
C527 C528 H52E 109.5 . . ?
H52C C528 H52E 109.5 . . ?
H52D C528 H52E 109.5 . . ?
C610 C60 C620 123.3(3) . . ?
C610 C60 H60 118.3 . . ?
C620 C60 H60 118.3 . . ?
C610 O61 Yb2 134.33(18) . . ?
C620 O62 Yb2 134.90(19) . . ?
O61 C610 C60 124.2(3) . . ?
O61 C610 C611 115.7(2) . . ?
C60 C610 C611 120.1(2) . . ?
C616 C611 C612 117.5(3) . . ?
C616 C611 C610 119.0(2) . . ?
C612 C611 C610 123.5(3) . . ?
C613 C612 C611 120.9(3) . . ?
C613 C612 H612 119.5 . . ?
C611 C612 H612 119.5 . . ?
C612 C613 C614 121.5(3) . . ?
C612 C613 H613 119.3 . . ?
C614 C613 H613 119.3 . . ?
C613 C614 C615 117.8(3) . . ?
C613 C614 C617 120.4(3) . . ?
C615 C614 C617 121.8(3) . . ?
C616 C615 C614 120.5(3) . . ?
C616 C615 H615 119.8 . . ?
C614 C615 H615 119.8 . . ?
C611 C616 C615 121.8(3) . . ?
C611 C616 H616 119.1 . . ?
C615 C616 H616 119.1 . . ?
C618 C617 C614 115.8(3) . . ?
C618 C617 H61A 108.3 . . ?
C614 C617 H61A 108.3 . . ?
C618 C617 H61B 108.3 . . ?
C614 C617 H61B 108.3 . . ?
H61A C617 H61B 107.4 . . ?
C617 C618 H61C 109.5 . . ?
C617 C618 H61D 109.5 . . ?
H61C C618 H61D 109.5 . . ?
C617 C618 H61E 109.5 . . ?
H61C C618 H61E 109.5 . . ?
H61D C618 H61E 109.5 . . ?
O62 C620 C60 123.8(3) . . ?
O62 C620 C621 116.2(3) . . ?
C60 C620 C621 120.0(3) . . ?
C626 C621 C622 118.3(3) . . ?
C626 C621 C620 118.3(3) . . ?
C622 C621 C620 123.4(3) . . ?
C623 C622 C621 120.7(3) . . ?
C623 C622 H622 119.6 . . ?
C621 C622 H622 119.6 . . ?
C622 C623 C624 121.2(3) . . ?
C622 C623 H623 119.4 . . ?
C624 C623 H623 119.4 . . ?
C625 C624 C623 117.8(3) . . ?
C625 C624 C627 121.6(3) . . ?
C623 C624 C627 120.7(3) . . ?
C626 C625 C624 121.3(3) . . ?
C626 C625 H625 119.4 . . ?
C624 C625 H625 119.4 . . ?
C625 C626 C621 120.7(3) . . ?
C625 C626 H626 119.6 . . ?
C621 C626 H626 119.6 . . ?
C624 C627 C628 112.6(3) . . ?
C624 C627 H62A 109.1 . . ?
C628 C627 H62A 109.1 . . ?
C624 C627 H62B 109.1 . . ?
C628 C627 H62B 109.1 . . ?
H62A C627 H62B 107.8 . . ?
C627 C628 H62C 109.5 . . ?
C627 C628 H62D 109.5 . . ?
H62C C628 H62D 109.5 . . ?
C627 C628 H62E 109.5 . . ?
H62C C628 H62E 109.5 . . ?
H62D C628 H62E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O11 C110 C10 8.8(5) . . . . ?
Yb1 O11 C110 C111 -174.1(2) . . . . ?
C120 C10 C110 O11 -0.1(5) . . . . ?
C120 C10 C110 C111 -177.2(3) . . . . ?
O11 C110 C111 C112 155.2(3) . . . . ?
C10 C110 C111 C112 -27.5(5) . . . . ?
O11 C110 C111 C116 -26.3(4) . . . . ?
C10 C110 C111 C116 151.1(3) . . . . ?
C116 C111 C112 C113 -0.5(5) . . . . ?
C110 C111 C112 C113 178.1(3) . . . . ?
C111 C112 C113 C114 -1.4(7) . . . . ?
C112 C113 C114 C115 1.9(7) . . . . ?
C112 C113 C114 C117 -178.9(5) . . . . ?
C113 C114 C115 C116 -0.6(7) . . . . ?
C117 C114 C115 C116 -179.8(5) . . . . ?
C114 C115 C116 C111 -1.2(6) . . . . ?
C112 C111 C116 C115 1.7(5) . . . . ?
C110 C111 C116 C115 -176.9(3) . . . . ?
C113 C114 C117 C118 178.6(5) . . . . ?
C115 C114 C117 C118 -2.3(10) . . . . ?
Yb1 O12 C120 C10 -1.7(5) . . . . ?
Yb1 O12 C120 C121 179.7(2) . . . . ?
C110 C10 C120 O12 -3.3(5) . . . . ?
C110 C10 C120 C121 175.2(3) . . . . ?
O12 C120 C121 C126 8.8(5) . . . . ?
C10 C120 C121 C126 -169.9(3) . . . . ?
O12 C120 C121 C122 -171.7(3) . . . . ?
C10 C120 C121 C122 9.7(5) . . . . ?
C126 C121 C122 C123 0.3(6) . . . . ?
C120 C121 C122 C123 -179.2(4) . . . . ?
C121 C122 C123 C124 0.2(7) . . . . ?
C122 C123 C124 C125 -0.3(7) . . . . ?
C122 C123 C124 C127 -178.9(4) . . . . ?
C123 C124 C125 C126 -0.3(8) . . . . ?
C127 C124 C125 C126 178.4(5) . . . . ?
C122 C121 C126 C125 -0.9(6) . . . . ?
C120 C121 C126 C125 178.7(4) . . . . ?
C124 C125 C126 C121 0.9(7) . . . . ?
C123 C124 C127 C128 -86.8(7) . . . . ?
C125 C124 C127 C128 94.6(7) . . . . ?
Yb1 O21 C210 C20 2.5(5) . . . . ?
Yb1 O21 C210 C211 -179.7(2) . . . . ?
C220 C20 C210 O21 7.3(5) . . . . ?
C220 C20 C210 C211 -170.5(3) . . . . ?
O21 C210 C211 C216 -15.3(4) . . . . ?
C20 C210 C211 C216 162.6(3) . . . . ?
O21 C210 C211 C212 163.1(3) . . . . ?
C20 C210 C211 C212 -19.0(5) . . . . ?
C216 C211 C212 C213 -1.1(5) . . . . ?
C210 C211 C212 C213 -179.6(3) . . . . ?
C211 C212 C213 C214 0.7(6) . . . . ?
C212 C213 C214 C215 0.2(7) . . . . ?
C212 C213 C214 C217 -179.1(4) . . . . ?
C213 C214 C215 C216 -0.7(6) . . . . ?
C217 C214 C215 C216 178.6(4) . . . . ?
C214 C215 C216 C211 0.3(6) . . . . ?
C212 C211 C216 C215 0.6(5) . . . . ?
C210 C211 C216 C215 179.1(3) . . . . ?
C215 C214 C217 C218 -103.4(5) . . . . ?
C213 C214 C217 C218 75.9(6) . . . . ?
Yb1 O22 C220 C20 -16.4(4) . . . . ?
Yb1 O22 C220 C221 166.72(19) . . . . ?
C210 C20 C220 O22 0.1(5) . . . . ?
C210 C20 C220 C221 177.0(3) . . . . ?
O22 C220 C221 C226 44.4(4) . . . . ?
C20 C220 C221 C226 -132.7(3) . . . . ?
O22 C220 C221 C222 -135.3(3) . . . . ?
C20 C220 C221 C222 47.6(4) . . . . ?
C226 C221 C222 C223 -0.8(5) . . . . ?
C220 C221 C222 C223 178.9(3) . . . . ?
C221 C222 C223 C224 0.4(6) . . . . ?
C222 C223 C224 C225 0.7(5) . . . . ?
C222 C223 C224 C227 -177.6(3) . . . . ?
C223 C224 C225 C226 -1.2(6) . . . . ?
C227 C224 C225 C226 177.0(4) . . . . ?
C222 C221 C226 C225 0.3(5) . . . . ?
C220 C221 C226 C225 -179.5(3) . . . . ?
C224 C225 C226 C221 0.8(6) . . . . ?
C223 C224 C227 C228 76.3(6) . . . . ?
C225 C224 C227 C228 -101.9(5) . . . . ?
Yb1 O31 C310 C30 -4.0(4) . . . . ?
Yb1 O31 C310 C311 177.14(18) . . . . ?
C320 C30 C310 O31 -9.2(5) . . . . ?
C320 C30 C310 C311 169.6(3) . . . . ?
O31 C310 C311 C316 -14.5(4) . . . . ?
C30 C310 C311 C316 166.6(3) . . . . ?
O31 C310 C311 C312 163.7(3) . . . . ?
C30 C310 C311 C312 -15.2(5) . . . . ?
C316 C311 C312 C313 -0.5(6) . . . . ?
C310 C311 C312 C313 -178.7(3) . . . . ?
C311 C312 C313 C314 -0.2(7) . . . . ?
C312 C313 C314 C315 0.1(7) . . . . ?
C312 C313 C314 C317 179.4(4) . . . . ?
C313 C314 C315 C316 0.7(8) . . . . ?
C317 C314 C315 C316 -178.5(5) . . . . ?
C312 C311 C316 C315 1.3(7) . . . . ?
C310 C311 C316 C315 179.6(4) . . . . ?
C314 C315 C316 C311 -1.5(8) . . . . ?
C315 C314 C317 C318 -32.8(6) . . . . ?
C313 C314 C317 C318 148.0(4) . . . . ?
Yb1 O32 C320 C30 20.6(5) . . . . ?
Yb1 O32 C320 C321 -163.2(2) . . . . ?
C310 C30 C320 O32 1.5(5) . . . . ?
C310 C30 C320 C321 -174.6(3) . . . . ?
O32 C320 C321 C326 8.2(4) . . . . ?
C30 C320 C321 C326 -175.4(3) . . . . ?
O32 C320 C321 C322 -170.3(3) . . . . ?
C30 C320 C321 C322 6.0(5) . . . . ?
C326 C321 C322 C323 -0.5(5) . . . . ?
C320 C321 C322 C323 178.0(3) . . . . ?
C321 C322 C323 C324 0.6(6) . . . . ?
C322 C323 C324 C325 -0.5(6) . . . . ?
C322 C323 C324 C327 179.9(4) . . . . ?
C323 C324 C325 C326 0.3(5) . . . . ?
C327 C324 C325 C326 180.0(3) . . . . ?
C322 C321 C326 C325 0.4(5) . . . . ?
C320 C321 C326 C325 -178.3(3) . . . . ?
C324 C325 C326 C321 -0.3(5) . . . . ?
C323 C324 C327 C328 -133.8(4) . . . . ?
C325 C324 C327 C328 46.5(5) . . . . ?
Yb2 O41 C410 C40 -12.7(5) . . . . ?
Yb2 O41 C410 C411 168.1(2) . . . . ?
C420 C40 C410 O41 2.5(6) . . . . ?
C420 C40 C410 C411 -178.2(3) . . . . ?
O41 C410 C411 C412 174.4(3) . . . . ?
C40 C410 C411 C412 -4.9(6) . . . . ?
O41 C410 C411 C416 -8.9(5) . . . . ?
C40 C410 C411 C416 171.8(4) . . . . ?
C416 C411 C412 C413 4.3(6) . . . . ?
C410 C411 C412 C413 -179.0(4) . . . . ?
C411 C412 C413 C414 -3.2(6) . . . . ?
C412 C413 C414 C415 0.2(6) . . . . ?
C412 C413 C414 C417 177.4(4) . . . . ?
C413 C414 C415 C416 1.4(6) . . . . ?
C417 C414 C415 C416 -175.8(4) . . . . ?
C414 C415 C416 C411 -0.1(7) . . . . ?
C412 C411 C416 C415 -2.7(6) . . . . ?
C410 C411 C416 C415 -179.5(4) . . . . ?
C413 C414 C417 C418 -78.8(5) . . . . ?
C415 C414 C417 C418 98.3(5) . . . . ?
Yb2 O42 C420 C40 0.6(5) . . . . ?
Yb2 O42 C420 C421 179.2(2) . . . . ?
C410 C40 C420 O42 3.0(6) . . . . ?
C410 C40 C420 C421 -175.5(3) . . . . ?
O42 C420 C421 C426 -4.1(4) . . . . ?
C40 C420 C421 C426 174.5(3) . . . . ?
O42 C420 C421 C422 176.9(3) . . . . ?
C40 C420 C421 C422 -4.5(5) . . . . ?
C426 C421 C422 C423 -1.0(6) . . . . ?
C420 C421 C422 C423 177.9(4) . . . . ?
C421 C422 C423 C424 0.2(7) . . . . ?
C422 C423 C424 C425 1.0(6) . . . . ?
C422 C423 C424 C427 178.3(4) . . . . ?
C423 C424 C425 C426 -1.3(6) . . . . ?
C427 C424 C425 C426 -178.6(4) . . . . ?
C422 C421 C426 C425 0.7(6) . . . . ?
C420 C421 C426 C425 -178.3(3) . . . . ?
C424 C425 C426 C421 0.5(6) . . . . ?
C425 C424 C427 C428 110.7(4) . . . . ?
C423 C424 C427 C428 -66.5(5) . . . . ?
Yb2 O52 C510 C50 5.1(5) . . . . ?
Yb2 O52 C510 C511 -171.3(2) . . . . ?
C520 C50 C510 O52 -10.0(5) . . . . ?
C520 C50 C510 C511 166.4(3) . . . . ?
O52 C510 C511 C512 -159.1(3) . . . . ?
C50 C510 C511 C512 24.3(4) . . . . ?
O52 C510 C511 C516 23.3(4) . . . . ?
C50 C510 C511 C516 -153.2(3) . . . . ?
C516 C511 C512 C513 0.8(5) . . . . ?
C510 C511 C512 C513 -176.7(3) . . . . ?
C511 C512 C513 C514 1.1(6) . . . . ?
C512 C513 C514 C515 -2.1(6) . . . . ?
C512 C513 C514 C517 179.2(4) . . . . ?
C513 C514 C515 C516 1.1(6) . . . . ?
C517 C514 C515 C516 179.8(4) . . . . ?
C514 C515 C516 C511 0.8(5) . . . . ?
C512 C511 C516 C515 -1.8(5) . . . . ?
C510 C511 C516 C515 175.8(3) . . . . ?
C513 C514 C517 C518 -32.5(7) . . . . ?
C515 C514 C517 C518 148.9(5) . . . . ?
Yb2 O51 C520 C50 10.6(4) . . . . ?
Yb2 O51 C520 C521 -173.15(18) . . . . ?
C510 C50 C520 O51 2.1(5) . . . . ?
C510 C50 C520 C521 -174.1(3) . . . . ?
O51 C520 C521 C522 -44.9(4) . . . . ?
C50 C520 C521 C522 131.6(3) . . . . ?
O51 C520 C521 C526 135.7(3) . . . . ?
C50 C520 C521 C526 -47.8(4) . . . . ?
C526 C521 C522 C523 0.4(4) . . . . ?
C520 C521 C522 C523 -179.0(3) . . . . ?
C521 C522 C523 C524 -0.7(5) . . . . ?
C522 C523 C524 C525 0.2(5) . . . . ?
C522 C523 C524 C527 -179.4(3) . . . . ?
C523 C524 C525 C526 0.6(5) . . . . ?
C527 C524 C525 C526 -179.9(3) . . . . ?
C524 C525 C526 C521 -0.9(5) . . . . ?
C522 C521 C526 C525 0.3(4) . . . . ?
C520 C521 C526 C525 179.7(3) . . . . ?
C523 C524 C527 C528 -46.1(5) . . . . ?
C525 C524 C527 C528 134.4(4) . . . . ?
Yb2 O61 C610 C60 11.0(4) . . . . ?
Yb2 O61 C610 C611 -169.64(18) . . . . ?
C620 C60 C610 O61 8.2(5) . . . . ?
C620 C60 C610 C611 -171.1(3) . . . . ?
O61 C610 C611 C616 -4.9(4) . . . . ?
C60 C610 C611 C616 174.5(3) . . . . ?
O61 C610 C611 C612 174.0(3) . . . . ?
C60 C610 C611 C612 -6.6(4) . . . . ?
C616 C611 C612 C613 1.3(5) . . . . ?
C610 C611 C612 C613 -177.7(3) . . . . ?
C611 C612 C613 C614 0.0(5) . . . . ?
C612 C613 C614 C615 -1.2(5) . . . . ?
C612 C613 C614 C617 179.8(3) . . . . ?
C613 C614 C615 C616 1.2(5) . . . . ?
C617 C614 C615 C616 -179.8(3) . . . . ?
C612 C611 C616 C615 -1.3(5) . . . . ?
C610 C611 C616 C615 177.7(3) . . . . ?
C614 C615 C616 C611 0.1(5) . . . . ?
C613 C614 C617 C618 -153.4(3) . . . . ?
C615 C614 C617 C618 27.6(5) . . . . ?
Yb2 O62 C620 C60 -15.8(4) . . . . ?
Yb2 O62 C620 C621 166.70(19) . . . . ?
C610 C60 C620 O62 -6.1(5) . . . . ?
C610 C60 C620 C621 171.4(3) . . . . ?
O62 C620 C621 C626 -4.9(4) . . . . ?
C60 C620 C621 C626 177.5(3) . . . . ?
O62 C620 C621 C622 172.3(3) . . . . ?
C60 C620 C621 C622 -5.4(5) . . . . ?
C626 C621 C622 C623 1.3(5) . . . . ?
C620 C621 C622 C623 -175.8(3) . . . . ?
C621 C622 C623 C624 -0.1(6) . . . . ?
C622 C623 C624 C625 -1.3(6) . . . . ?
C622 C623 C624 C627 178.0(4) . . . . ?
C623 C624 C625 C626 1.3(6) . . . . ?
C627 C624 C625 C626 -177.9(3) . . . . ?
C624 C625 C626 C621 -0.1(6) . . . . ?
C622 C621 C626 C625 -1.2(5) . . . . ?
C620 C621 C626 C625 176.1(3) . . . . ?
C625 C624 C627 C628 -104.5(5) . . . . ?
C623 C624 C627 C628 76.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O1 0.84 2.83 3.371(5) 124.0 3_576 yes
O1 H1 O22 0.84 1.95 2.758(3) 160.2 3_576 yes
O1 H1 O31 0.84 2.74 3.056(4) 103.9 3_576 yes
O2 H2 O2 0.84 2.69 3.299(4) 130.8 3_666 yes
O2 H2 O51 0.84 1.99 2.759(3) 151.9 3_666 yes

_refine_diff_density_max         3.962
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_mxm255la
_database_code_depnum_ccdc_archive 'CCDC 1846436'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C228 H228 Cs2 Eu2 O26'
_chemical_formula_sum            'C228 H228 Cs2 Eu2 O26'
_chemical_formula_weight         3953.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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                   17.1680(5)
_cell_length_b                   17.4332(4)
_cell_length_c                   18.4379(3)
_cell_angle_alpha                88.513(2)
_cell_angle_beta                 80.968(2)
_cell_angle_gamma                65.713(2)
_cell_volume                     4963.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26886
_cell_measurement_theta_min      2.407
_cell_measurement_theta_max      67.081
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0059091
_diffrn_orient_matrix_UB_12      0.0001226
_diffrn_orient_matrix_UB_13      0.0842412
_diffrn_orient_matrix_UB_21      0.0713867
_diffrn_orient_matrix_UB_22      -0.0903474
_diffrn_orient_matrix_UB_23      -0.0061549
_diffrn_orient_matrix_UB_31      0.0694082
_diffrn_orient_matrix_UB_32      0.0354118
_diffrn_orient_matrix_UB_33      -0.0060385

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    7.829
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65535
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            109457
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         67.292
_diffrn_reflns_theta_full        67.292
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             17676
_reflns_number_gt                14055
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.1280P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17676
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     732
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2161
_refine_ls_wR_factor_gt          0.1979
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.070
_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
Eu1 Eu 0.32198(2) 0.63050(2) 0.21451(2) 0.05337(13) Uani 1 1 d . . . . .
Cs1 Cs 0.60138(3) 0.50002(3) 0.19719(3) 0.08220(17) Uani 1 1 d . . . . .
C11 C 0.3881(5) 0.8129(5) 0.2069(4) 0.0767(19) Uani 1 1 d . U . . .
O11 O 0.2946(3) 0.7619(3) 0.1631(2) 0.0656(11) Uani 1 1 d . . . . .
C110 C 0.3166(5) 0.8225(4) 0.1746(3) 0.0696(17) Uani 1 1 d . U . . .
C111 C 0.2545(6) 0.9047(4) 0.1484(3) 0.0769(19) Uani 1 1 d . U . . .
C112 C 0.1667(6) 0.9256(4) 0.1659(3) 0.0761(19) Uani 1 1 d . U . . .
H112 H 0.1470 0.8885 0.1937 0.091 Uiso 1 1 calc R U . . .
C113 C 0.1077(6) 0.9991(4) 0.1435(3) 0.087(2) Uani 1 1 d D U . . .
H113 H 0.0475 1.0128 0.1555 0.104 Uiso 1 1 calc R U . . .
C114 C 0.1370(6) 1.0550(4) 0.1022(4) 0.093(2) Uani 1 1 d D U . . .
C117 C 0.0711(6) 1.1350(4) 0.0773(4) 0.110(3) Uani 1 1 d D U . . .
H11A H 0.0928 1.1797 0.0758 0.132 Uiso 1 1 calc R U . . .
H11B H 0.0166 1.1539 0.1130 0.132 Uiso 1 1 calc R U . . .
C115 C 0.2235(6) 1.0336(5) 0.0887(6) 0.113(3) Uani 1 1 d D U . . .
H115 H 0.2436 1.0706 0.0613 0.136 Uiso 1 1 calc R U . . .
C116 C 0.2835(8) 0.9614(6) 0.1126(6) 0.110(3) Uani 1 1 d . U . . .
H116 H 0.3432 0.9505 0.1048 0.132 Uiso 1 1 calc R U . . .
C118 C 0.0534(8) 1.1213(6) 0.0018(4) 0.115(3) Uani 1 1 d D U . . .
H11C H 0.0105 1.1740 -0.0134 0.173 Uiso 1 1 calc R U . . .
H11D H 0.1072 1.1034 -0.0336 0.173 Uiso 1 1 calc R U . . .
H11E H 0.0311 1.0777 0.0035 0.173 Uiso 1 1 calc R U . . .
O12 O 0.4423(3) 0.6656(3) 0.2100(2) 0.0707(12) Uani 1 1 d . . . . .
C120 C 0.4477(5) 0.7340(5) 0.2251(4) 0.0738(18) Uani 1 1 d . U . . .
C121 C 0.5181(5) 0.7248(4) 0.2660(4) 0.092(2) Uani 1 1 d . U . . .
C122 C 0.5304(5) 0.6719(6) 0.3252(4) 0.102(3) Uani 1 1 d . U . . .
H126 H 0.4937 0.6435 0.3379 0.122 Uiso 1 1 calc R U . . .
C123 C 0.5964(6) 0.6603(7) 0.3661(6) 0.126(4) Uani 1 1 d D U . . .
H122 H 0.6048 0.6241 0.4063 0.152 Uiso 1 1 calc R U . . .
C124 C 0.6506(6) 0.7033(8) 0.3465(7) 0.140(4) Uani 1 1 d D U . . .
C125 C 0.6378(7) 0.7568(8) 0.2873(7) 0.151(5) Uani 1 1 d D U . . .
H123 H 0.6737 0.7861 0.2744 0.181 Uiso 1 1 calc R U . . .
C126 C 0.5738(7) 0.7663(7) 0.2487(6) 0.117(3) Uani 1 1 d . U . . .
H125 H 0.5659 0.8023 0.2083 0.140 Uiso 1 1 calc R U . . .
C127 C 0.7211(7) 0.6926(9) 0.3901(8) 0.222(9) Uani 1 1 d D U . . .
H12A H 0.6970 0.7185 0.4403 0.266 Uiso 1 1 calc R U . . .
H12B H 0.7606 0.7170 0.3654 0.266 Uiso 1 1 calc R U . . .
C128 C 0.7661(17) 0.5981(10) 0.3915(16) 0.264(12) Uani 1 1 d D U . . .
H12C H 0.7465 0.5730 0.3542 0.396 Uiso 1 1 d . U . . .
H12D H 0.8282 0.5800 0.3801 0.396 Uiso 1 1 d . U . . .
H12E H 0.7499 0.5800 0.4400 0.396 Uiso 1 1 d . U . . .
O13 O 0.4427(9) 0.9175(7) 0.1947(8) 0.211(5) Uani 1 1 d . U . . .
C130 C 0.3948(6) 0.8887(6) 0.2324(6) 0.113(3) Uani 1 1 d D U . . .
C131 C 0.3387(5) 0.9279(5) 0.3025(4) 0.066(3) Uiso 0.5 1 d DG . P A 1
C132 C 0.2780(6) 0.9005(5) 0.3425(5) 0.072(4) Uiso 0.5 1 d G . P A 1
H132 H 0.2712 0.8534 0.3245 0.086 Uiso 0.5 1 calc R U P A 1
C133 C 0.2277(6) 0.9431(6) 0.4094(5) 0.085(4) Uiso 0.5 1 d DG . P A 1
H133 H 0.1870 0.9248 0.4363 0.102 Uiso 0.5 1 calc R U P A 1
C134 C 0.2379(6) 1.0132(6) 0.4363(5) 0.095(5) Uiso 0.5 1 d DG . P A 1
C135 C 0.2986(7) 1.0406(6) 0.3963(5) 0.104(6) Uiso 0.5 1 d DG . P A 1
H135 H 0.3055 1.0876 0.4144 0.125 Uiso 0.5 1 calc R U P A 1
C136 C 0.3490(6) 0.9980(6) 0.3294(5) 0.079(4) Uiso 0.5 1 d G . P A 1
H136 H 0.3897 1.0163 0.3026 0.095 Uiso 0.5 1 calc R U P A 1
C137 C 0.1843(8) 1.0584(8) 0.5070(6) 0.115(6) Uiso 0.5 1 d D . P A 1
H13A H 0.2226 1.0640 0.5396 0.137 Uiso 0.5 1 calc R U P A 1
H13B H 0.1543 1.0250 0.5323 0.137 Uiso 0.5 1 calc R U P A 1
C138 C 0.1182(18) 1.1449(12) 0.4934(19) 0.172(12) Uiso 0.5 1 d D . P A 1
H13C H 0.0841 1.1731 0.5404 0.258 Uiso 0.5 1 calc R U P A 1
H13D H 0.1479 1.1783 0.4691 0.258 Uiso 0.5 1 calc R U P A 1
H13E H 0.0797 1.1394 0.4619 0.258 Uiso 0.5 1 calc R U P A 1
C31' C 0.3686(6) 0.9345(5) 0.2994(4) 0.068(3) Uiso 0.5 1 d DG . P A 2
C32' C 0.3153(6) 0.9112(5) 0.3485(5) 0.069(3) Uiso 0.5 1 d G . P A 2
H32' H 0.2989 0.8684 0.3352 0.082 Uiso 0.5 1 calc R U P A 2
C33' C 0.2853(7) 0.9494(7) 0.4167(5) 0.085(4) Uiso 0.5 1 d G . P A 2
H33' H 0.2481 0.9331 0.4510 0.102 Uiso 0.5 1 calc R U P A 2
C34' C 0.3087(7) 1.0107(7) 0.4358(6) 0.091(5) Uiso 0.5 1 d DG . P A 2
C35' C 0.3621(7) 1.0339(7) 0.3868(6) 0.095(5) Uiso 0.5 1 d G . P A 2
H35' H 0.3784 1.0768 0.4001 0.114 Uiso 0.5 1 calc R U P A 2
C36' C 0.3920(7) 0.9958(6) 0.3186(5) 0.079(4) Uiso 0.5 1 d G . P A 2
H36' H 0.4293 1.0120 0.2842 0.095 Uiso 0.5 1 calc R U P A 2
C37' C 0.2888(14) 1.0512(15) 0.5115(8) 0.133(8) Uiso 0.5 1 d D . P A 2
H37A H 0.2751 1.0126 0.5463 0.160 Uiso 0.5 1 calc R U P A 2
H37B H 0.2347 1.1029 0.5131 0.160 Uiso 0.5 1 calc R U P A 2
C38' C 0.3519(15) 1.0758(15) 0.5429(14) 0.128(7) Uiso 0.5 1 d D . P A 2
H38A H 0.3264 1.1010 0.5926 0.191 Uiso 0.5 1 calc R U P A 2
H38B H 0.4055 1.0257 0.5449 0.191 Uiso 0.5 1 calc R U P A 2
H38C H 0.3648 1.1168 0.5115 0.191 Uiso 0.5 1 calc R U P A 2
C21 C 0.3790(4) 0.4664(4) 0.0567(3) 0.0553(13) Uani 1 1 d . U . . .
O21 O 0.4342(3) 0.5081(3) 0.1519(2) 0.0596(10) Uani 1 1 d . . . . .
C210 C 0.4436(4) 0.4570(4) 0.1035(3) 0.0566(14) Uani 1 1 d . U . . .
C211 C 0.5232(3) 0.3756(3) 0.0940(3) 0.0567(13) Uani 1 1 d . U . . .
C212 C 0.5457(4) 0.3297(4) 0.1557(4) 0.0715(17) Uani 1 1 d . U . . .
H216 H 0.5107 0.3500 0.2023 0.086 Uiso 1 1 calc R U . . .
C213 C 0.6183(4) 0.2550(4) 0.1500(4) 0.0782(19) Uani 1 1 d D U . . .
H212 H 0.6333 0.2249 0.1930 0.094 Uiso 1 1 calc R U . . .
C214 C 0.6701(4) 0.2229(3) 0.0827(4) 0.0751(18) Uani 1 1 d D U . . .
C215 C 0.6480(4) 0.2696(4) 0.0214(4) 0.0645(15) Uani 1 1 d D U . . .
H213 H 0.6834 0.2492 -0.0250 0.077 Uiso 1 1 calc R U . . .
C216 C 0.5758(4) 0.3450(4) 0.0262(3) 0.0570(14) Uani 1 1 d . U . . .
H215 H 0.5619 0.3761 -0.0165 0.068 Uiso 1 1 calc R U . . .
C217 C 0.7476(4) 0.1400(4) 0.0770(5) 0.102(3) Uani 1 1 d D U . . .
H21A H 0.7456 0.1133 0.1248 0.123 Uiso 1 1 calc R U . . .
H21B H 0.7415 0.1035 0.0400 0.123 Uiso 1 1 calc R U . . .
C218 C 0.8353(5) 0.1401(7) 0.0571(8) 0.137(4) Uani 1 1 d D U . . .
H21C H 0.8796 0.0822 0.0553 0.206 Uiso 1 1 calc R U . . .
H21D H 0.8400 0.1642 0.0088 0.206 Uiso 1 1 calc R U . . .
H21E H 0.8440 0.1740 0.0940 0.206 Uiso 1 1 calc R U . . .
O22 O 0.2905(3) 0.6076(3) 0.0982(2) 0.0585(10) Uani 1 1 d . . . . .
C220 C 0.3039(4) 0.5446(3) 0.0596(3) 0.0537(13) Uani 1 1 d . U . . .
C221 C 0.2347(3) 0.5545(3) 0.0154(2) 0.0565(13) Uani 1 1 d . U . . .
C222 C 0.2015(4) 0.6269(4) -0.0240(3) 0.0628(15) Uani 1 1 d . U . . .
H222 H 0.2230 0.6690 -0.0226 0.075 Uiso 1 1 calc R U . . .
C223 C 0.1368(4) 0.6379(4) -0.0656(3) 0.0718(17) Uani 1 1 d D U . . .
H223 H 0.1146 0.6876 -0.0922 0.086 Uiso 1 1 calc R U . . .
C224 C 0.1043(4) 0.5772(4) -0.0687(3) 0.0700(17) Uani 1 1 d D U . . .
C225 C 0.1375(4) 0.5060(4) -0.0288(3) 0.0723(17) Uani 1 1 d D U . . .
H225 H 0.1153 0.4644 -0.0295 0.087 Uiso 1 1 calc R U . . .
C226 C 0.2021(4) 0.4939(4) 0.0121(3) 0.0660(16) Uani 1 1 d . U . . .
H226 H 0.2246 0.4437 0.0381 0.079 Uiso 1 1 calc R U . . .
C227 C 0.0354(4) 0.5891(5) -0.1143(3) 0.087(2) Uani 1 1 d D U . . .
H22A H -0.0170 0.6402 -0.0956 0.104 Uiso 1 1 calc R U . . .
H22B H 0.0197 0.5403 -0.1088 0.104 Uiso 1 1 calc R U . . .
C228 C 0.0631(7) 0.5977(8) -0.1950(4) 0.112(3) Uani 1 1 d D U . . .
H22C H 0.0158 0.6052 -0.2219 0.167 Uiso 1 1 calc R U . . .
H22D H 0.0774 0.6466 -0.2010 0.167 Uiso 1 1 calc R U . . .
H22E H 0.1141 0.5467 -0.2142 0.167 Uiso 1 1 calc R U . . .
O23 O 0.3877(3) 0.4138(3) -0.0622(2) 0.0777(13) Uani 1 1 d . . . . .
C230 C 0.3921(3) 0.3984(4) 0.0027(3) 0.0604(14) Uani 1 1 d . U . . .
C231 C 0.4124(3) 0.3114(4) 0.0275(4) 0.0670(16) Uani 1 1 d . U . . .
C232 C 0.3892(4) 0.2952(5) 0.0999(4) 0.0765(19) Uani 1 1 d . U . . .
H232 H 0.3594 0.3408 0.1350 0.092 Uiso 1 1 calc R U . . .
C233 C 0.4088(5) 0.2142(5) 0.1214(6) 0.097(3) Uani 1 1 d D U . . .
H233 H 0.3924 0.2042 0.1712 0.117 Uiso 1 1 calc R U . . .
C234 C 0.4526(5) 0.1469(5) 0.0706(7) 0.118(3) Uani 1 1 d D U . . .
C235 C 0.4747(6) 0.1634(6) -0.0010(6) 0.116(3) Uani 1 1 d D U . . .
H235 H 0.5043 0.1176 -0.0360 0.139 Uiso 1 1 calc R U . . .
C236 C 0.4555(5) 0.2441(5) -0.0237(5) 0.090(2) Uani 1 1 d . U . . .
H236 H 0.4714 0.2537 -0.0737 0.108 Uiso 1 1 calc R U . . .
C237 C 0.4732(6) 0.0587(5) 0.0947(7) 0.156(5) Uani 1 1 d D U . . .
H23A H 0.4763 0.0222 0.0532 0.187 Uiso 1 1 calc R U . . .
H23B H 0.4279 0.0582 0.1349 0.187 Uiso 1 1 calc R U . . .
C238 C 0.5595(7) 0.0276(9) 0.1210(9) 0.168(5) Uani 1 1 d D U . . .
H23C H 0.5753 -0.0300 0.1373 0.252 Uiso 1 1 calc R U . . .
H23D H 0.6038 0.0284 0.0807 0.252 Uiso 1 1 calc R U . . .
H23E H 0.5555 0.0643 0.1621 0.252 Uiso 1 1 calc R U . . .
C31 C 0.1070(4) 0.6005(4) 0.2442(3) 0.0629(15) Uani 1 1 d . U . . .
O31 O 0.2568(3) 0.5367(3) 0.2532(2) 0.0606(10) Uani 1 1 d . . . . .
C310 C 0.1857(4) 0.5310(4) 0.2493(3) 0.0614(15) Uani 1 1 d . U . . .
C311 C 0.1956(3) 0.4415(4) 0.2435(3) 0.0640(15) Uani 1 1 d . U . . .
C312 C 0.2439(4) 0.3829(5) 0.2889(4) 0.083(2) Uani 1 1 d . U . . .
H312 H 0.2704 0.3999 0.3231 0.099 Uiso 1 1 calc R U . . .
C313 C 0.2544(5) 0.3002(5) 0.2855(4) 0.097(3) Uani 1 1 d D U . . .
H313 H 0.2877 0.2613 0.3175 0.116 Uiso 1 1 calc R U . . .
C314 C 0.2172(4) 0.2731(4) 0.2362(4) 0.088(2) Uani 1 1 d D U . . .
C315 C 0.1692(4) 0.3321(4) 0.1909(4) 0.082(2) Uani 1 1 d D U . . .
H315 H 0.1435 0.3149 0.1562 0.099 Uiso 1 1 calc R U . . .
C316 C 0.1575(4) 0.4150(5) 0.1945(4) 0.0713(17) Uani 1 1 d . U . . .
H316 H 0.1231 0.4541 0.1633 0.086 Uiso 1 1 calc R U . . .
C317 C 0.2289(5) 0.1829(4) 0.2316(5) 0.120(3) Uani 1 1 d D U . . .
H31A H 0.2785 0.1479 0.2560 0.144 Uiso 1 1 calc R U . . .
H31B H 0.2435 0.1636 0.1792 0.144 Uiso 1 1 calc R U . . .
C318 C 0.1509(7) 0.1681(7) 0.2660(6) 0.129(4) Uani 1 1 d D U . . .
H31C H 0.1637 0.1082 0.2607 0.194 Uiso 1 1 calc R U . . .
H31D H 0.1367 0.1855 0.3183 0.194 Uiso 1 1 calc R U . . .
H31E H 0.1017 0.2012 0.2413 0.194 Uiso 1 1 calc R U . . .
O32 O 0.1689(3) 0.7010(3) 0.2279(3) 0.0712(12) Uani 1 1 d . . . . .
C320 C 0.1043(4) 0.6838(4) 0.2391(3) 0.0680(16) Uani 1 1 d . U . . .
C321 C 0.0206(4) 0.7592(4) 0.2454(3) 0.0641(16) Uani 1 1 d . U . . .
C322 C 0.0076(5) 0.8234(4) 0.1979(4) 0.0760(19) Uani 1 1 d . U . . .
H322 H 0.0535 0.8194 0.1599 0.091 Uiso 1 1 calc R U . . .
C323 C -0.0693(5) 0.8933(5) 0.2033(4) 0.088(2) Uani 1 1 d D U . . .
H323 H -0.0753 0.9364 0.1692 0.106 Uiso 1 1 calc R U . . .
C324 C -0.1388(5) 0.9021(4) 0.2580(5) 0.096(3) Uani 1 1 d D U . . .
C325 C -0.1278(5) 0.8383(5) 0.3075(4) 0.097(3) Uani 1 1 d D U . . .
H325 H -0.1742 0.8436 0.3455 0.116 Uiso 1 1 calc R U . . .
C326 C -0.0501(5) 0.7669(5) 0.3024(4) 0.0774(19) Uani 1 1 d . U . . .
H326 H -0.0439 0.7236 0.3363 0.093 Uiso 1 1 calc R U . . .
C327 C -0.2232(5) 0.9789(5) 0.2636(5) 0.139(4) Uani 1 1 d D U . . .
H32F H -0.2682 0.9662 0.2954 0.166 Uiso 0.5 1 calc R U P B 2
H32G H -0.2398 0.9889 0.2140 0.166 Uiso 0.5 1 calc R U P B 2
H32A H -0.2499 0.9926 0.3159 0.166 Uiso 0.5 1 calc R U P C 1
H32B H -0.2121 1.0274 0.2439 0.166 Uiso 0.5 1 calc R U P C 1
C328 C -0.2846(14) 0.9644(17) 0.2215(14) 0.135(8) Uiso 0.5 1 d D . P D 1
H32C H -0.3389 1.0151 0.2259 0.203 Uiso 0.5 1 calc R U P D 1
H32D H -0.2585 0.9517 0.1696 0.203 Uiso 0.5 1 calc R U P D 1
H32E H -0.2963 0.9169 0.2415 0.203 Uiso 0.5 1 calc R U P D 1
C28' C -0.225(2) 1.0593(12) 0.2932(18) 0.164(11) Uiso 0.5 1 d D . P D 2
H28A H -0.2825 1.1047 0.2943 0.246 Uiso 0.5 1 calc R U P D 2
H28B H -0.2105 1.0514 0.3430 0.246 Uiso 0.5 1 calc R U P D 2
H28C H -0.1820 1.0741 0.2614 0.246 Uiso 0.5 1 calc R U P D 2
O33 O 0.0089(3) 0.5456(4) 0.3010(3) 0.0863(15) Uani 1 1 d . . . . .
C330 C 0.0268(5) 0.5855(4) 0.2510(4) 0.0734(18) Uani 1 1 d . U . . .
C331 C -0.0325(5) 0.6206(3) 0.1957(4) 0.0788(19) Uani 1 1 d . U . . .
C332 C -0.0072(5) 0.6479(4) 0.1273(4) 0.0739(18) Uani 1 1 d . U . . .
H332 H 0.0499 0.6444 0.1146 0.089 Uiso 1 1 calc R U . . .
C333 C -0.0651(5) 0.6797(4) 0.0782(5) 0.091(2) Uani 1 1 d D U . . .
H333 H -0.0461 0.6975 0.0322 0.109 Uiso 1 1 calc R U . . .
C334 C -0.1475(6) 0.6866(4) 0.0928(6) 0.110(3) Uani 1 1 d D U . . .
C335 C -0.1743(6) 0.6589(5) 0.1615(6) 0.117(3) Uani 1 1 d D U . . .
H335 H -0.2316 0.6624 0.1729 0.140 Uiso 1 1 calc R U . . .
C336 C -0.1175(6) 0.6263(5) 0.2128(6) 0.103(3) Uani 1 1 d . U . . .
H336 H -0.1364 0.6084 0.2587 0.124 Uiso 1 1 calc R U . . .
C337 C -0.2117(6) 0.7220(5) 0.0405(6) 0.142(4) Uani 1 1 d D U . . .
H33A H -0.2479 0.6899 0.0423 0.170 Uiso 1 1 calc R U . . .
H33B H -0.1806 0.7169 -0.0104 0.170 Uiso 1 1 calc R U . . .
C338 C -0.2683(7) 0.8135(5) 0.0618(7) 0.124(4) Uani 1 1 d D U . . .
H33C H -0.3102 0.8367 0.0279 0.186 Uiso 1 1 calc R U . . .
H33D H -0.2994 0.8181 0.1120 0.186 Uiso 1 1 calc R U . . .
H33E H -0.2322 0.8451 0.0595 0.186 Uiso 1 1 calc R U . . .
C41 C 0.3105(7) 0.6030(6) 0.4172(4) 0.102(3) Uani 1 1 d D U . . .
O41 O 0.2776(4) 0.7077(3) 0.3285(2) 0.0763(13) Uani 1 1 d . . . . .
C410 C 0.2679(6) 0.6861(5) 0.3920(4) 0.097(3) Uani 1 1 d D U . . .
C411 C 0.1883(5) 0.7502(4) 0.4417(5) 0.070(3) Uiso 0.5 1 d DG . P E 2
C412 C 0.1068(7) 0.7942(7) 0.4212(5) 0.089(4) Uiso 0.5 1 d G . P E 2
H412 H 0.0975 0.7853 0.3732 0.106 Uiso 0.5 1 calc R U P E 2
C413 C 0.0390(7) 0.8513(7) 0.4713(6) 0.113(6) Uiso 0.5 1 d DG . P E 2
H413 H -0.0163 0.8812 0.4574 0.136 Uiso 0.5 1 calc R U P E 2
C414 C 0.0527(7) 0.8644(7) 0.5419(6) 0.114(6) Uiso 0.5 1 d DG . P E 2
C415 C 0.1342(7) 0.8203(7) 0.5624(6) 0.097(5) Uiso 0.5 1 d DG . P E 2
H415 H 0.1435 0.8292 0.6103 0.117 Uiso 0.5 1 calc R U P E 2
C416 C 0.2020(6) 0.7632(6) 0.5123(5) 0.075(4) Uiso 0.5 1 d G . P E 2
H416 H 0.2574 0.7333 0.5262 0.090 Uiso 0.5 1 calc R U P E 2
C417 C -0.0202(9) 0.9256(9) 0.5958(9) 0.206(11) Uiso 0.5 1 d D . P E 2
H41A H -0.0541 0.8955 0.6207 0.248 Uiso 0.5 1 calc R U P E 2
H41B H -0.0588 0.9703 0.5676 0.248 Uiso 0.5 1 calc R U P E 2
C418 C 0.003(3) 0.968(3) 0.6546(17) 0.186(9) Uiso 0.5 1 d D . P E 2
H41C H -0.0505 1.0059 0.6858 0.278 Uiso 0.5 1 calc R U P E 2
H41H H 0.0390 0.9250 0.6847 0.278 Uiso 0.5 1 calc R U P E 2
H41I H 0.0343 1.0001 0.6314 0.278 Uiso 0.5 1 calc R U P E 2
C41" C 0.2227(8) 0.7543(6) 0.4531(5) 0.091(5) Uiso 0.5 1 d DG . P E 1
C42" C 0.1404(9) 0.8106(8) 0.4399(6) 0.117(7) Uiso 0.5 1 d G . P E 1
H42" H 0.1198 0.8030 0.3969 0.141 Uiso 0.5 1 calc R U P E 1
C43" C 0.0886(9) 0.8781(9) 0.4902(8) 0.148(9) Uiso 0.5 1 d DG . P E 1
H43" H 0.0329 0.9161 0.4813 0.178 Uiso 0.5 1 calc R U P E 1
C44" C 0.1190(9) 0.8893(9) 0.5537(8) 0.158(10) Uiso 0.5 1 d DG . P E 1
C45" C 0.2013(9) 0.8331(9) 0.5670(7) 0.149(9) Uiso 0.5 1 d DG . P E 1
H45" H 0.2219 0.8407 0.6100 0.179 Uiso 0.5 1 calc R U P E 1
C46" C 0.2531(8) 0.7656(7) 0.5167(7) 0.098(5) Uiso 0.5 1 d G . P E 1
H46" H 0.3088 0.7275 0.5256 0.118 Uiso 0.5 1 calc R U P E 1
C47" C 0.0639(13) 0.9612(10) 0.6079(11) 0.206(11) Uiso 0.5 1 d D . P E 1
H47C H 0.0333 1.0124 0.5817 0.248 Uiso 0.5 1 calc R U P E 1
H47D H 0.1005 0.9734 0.6383 0.248 Uiso 0.5 1 calc R U P E 1
C48" C -0.001(2) 0.936(3) 0.656(2) 0.186(9) Uiso 0.5 1 d D . P E 1
H48D H -0.0375 0.9819 0.6921 0.278 Uiso 0.5 1 calc R U P E 1
H48E H -0.0367 0.9242 0.6256 0.278 Uiso 0.5 1 calc R U P E 1
H48F H 0.0303 0.8853 0.6820 0.278 Uiso 0.5 1 calc R U P E 1
O42 O 0.4035(3) 0.5496(3) 0.3057(2) 0.0601(10) Uani 1 1 d . . . . .
C420 C 0.3803(5) 0.5409(5) 0.3714(3) 0.079(2) Uani 1 1 d D U . . .
C421 C 0.4403(4) 0.4569(5) 0.3993(4) 0.059(3) Uiso 0.5 1 d DG . P F 1
C422 C 0.4432(6) 0.3875(6) 0.3625(5) 0.081(4) Uiso 0.5 1 d G . P F 1
H422 H 0.4099 0.3950 0.3242 0.098 Uiso 0.5 1 calc R U P F 1
C423 C 0.4944(8) 0.3073(6) 0.3814(6) 0.109(6) Uiso 0.5 1 d DG . P F 1
H423 H 0.4964 0.2596 0.3560 0.131 Uiso 0.5 1 calc R U P F 1
C424 C 0.5428(7) 0.2964(6) 0.4371(6) 0.103(5) Uiso 0.5 1 d DG . P F 1
C425 C 0.5400(7) 0.3658(6) 0.4739(6) 0.105(6) Uiso 0.5 1 d DG . P F 1
H425 H 0.5732 0.3583 0.5122 0.126 Uiso 0.5 1 calc R U P F 1
C426 C 0.4887(7) 0.4460(5) 0.4551(6) 0.087(4) Uiso 0.5 1 d G . P F 1
H426 H 0.4868 0.4937 0.4804 0.104 Uiso 0.5 1 calc R U P F 1
C427 C 0.5988(9) 0.2087(7) 0.4578(10) 0.179(12) Uiso 0.5 1 d D . P F 1
H42A H 0.6287 0.1728 0.4125 0.215 Uiso 0.5 1 calc R U P F 1
H42B H 0.6436 0.2113 0.4843 0.215 Uiso 0.5 1 calc R U P F 1
C428 C 0.547(2) 0.169(2) 0.5057(19) 0.197(14) Uiso 0.5 1 d D . P F 1
H42C H 0.5855 0.1125 0.5178 0.295 Uiso 0.5 1 calc R U P F 1
H42D H 0.5181 0.2039 0.5511 0.295 Uiso 0.5 1 calc R U P F 1
H42E H 0.5031 0.1654 0.4793 0.295 Uiso 0.5 1 calc R U P F 1
C41' C 0.4065(5) 0.4463(4) 0.3919(3) 0.059(3) Uiso 0.5 1 d DG . P F 2
C42' C 0.3575(5) 0.4017(5) 0.4207(5) 0.066(3) Uiso 0.5 1 d G . P F 2
H42' H 0.2962 0.4297 0.4314 0.079 Uiso 0.5 1 calc R U P F 2
C43' C 0.3991(5) 0.3158(5) 0.4338(5) 0.081(4) Uiso 0.5 1 d DG . P F 2
H43' H 0.3659 0.2856 0.4533 0.097 Uiso 0.5 1 calc R U P F 2
C44' C 0.4896(6) 0.2744(5) 0.4180(5) 0.081(4) Uiso 0.5 1 d DG . P F 2
C45' C 0.5386(6) 0.3190(6) 0.3892(6) 0.095(5) Uiso 0.5 1 d DG . P F 2
H45' H 0.5999 0.2910 0.3785 0.114 Uiso 0.5 1 calc R U P F 2
C46' C 0.4970(6) 0.4049(5) 0.3761(5) 0.084(4) Uiso 0.5 1 d G . P F 2
H46' H 0.5302 0.4351 0.3566 0.101 Uiso 0.5 1 calc R U P F 2
C47' C 0.5345(9) 0.1822(5) 0.4313(7) 0.122(7) Uiso 0.5 1 d D . P F 2
H47A H 0.5034 0.1671 0.4753 0.146 Uiso 0.5 1 calc R U P F 2
H47B H 0.5946 0.1678 0.4391 0.146 Uiso 0.5 1 calc R U P F 2
C48' C 0.534(3) 0.135(3) 0.3634(17) 0.25(2) Uiso 0.5 1 d D . P F 2
H48A H 0.5630 0.0747 0.3694 0.375 Uiso 0.5 1 calc R U P F 2
H48B H 0.4744 0.1504 0.3564 0.375 Uiso 0.5 1 calc R U P F 2
H48C H 0.5652 0.1511 0.3204 0.375 Uiso 0.5 1 calc R U P F 2
O43 O 0.3110(7) 0.5443(7) 0.5379(5) 0.0745(19) Uiso 0.5 1 d D . P G 1
C430 C 0.2724(7) 0.5686(8) 0.4829(7) 0.086(3) Uiso 0.5 1 d D . P G 1
C431 C 0.1808(5) 0.5805(5) 0.4989(8) 0.085(3) Uiso 0.5 1 d D . P G 1
C432 C 0.1269(8) 0.5864(7) 0.4473(6) 0.072(3) Uiso 0.5 1 d D . P G 1
H432 H 0.1503 0.5827 0.3967 0.086 Uiso 0.5 1 calc R U P G 1
C433 C 0.0457(8) 0.5968(8) 0.4650(6) 0.082(3) Uiso 0.5 1 d D . P G 1
H433 H 0.0128 0.6000 0.4272 0.098 Uiso 0.5 1 calc R U P G 1
C434 C 0.0071(6) 0.6032(8) 0.5391(8) 0.108(3) Uiso 0.5 1 d D . P G 1
C435 C 0.0602(8) 0.5971(10) 0.5907(7) 0.112(4) Uiso 0.5 1 d D . P G 1
H435 H 0.0365 0.6007 0.6413 0.134 Uiso 0.5 1 calc R U P G 1
C436 C 0.1399(7) 0.5867(9) 0.5737(8) 0.104(4) Uiso 0.5 1 d D . P G 1
H436 H 0.1723 0.5831 0.6120 0.125 Uiso 0.5 1 calc R U P G 1
C437 C -0.0844(7) 0.6152(12) 0.5607(9) 0.133(5) Uiso 0.5 1 d D . P G 1
H43A H -0.1172 0.6666 0.5929 0.160 Uiso 0.5 1 calc R U P G 1
H43B H -0.0872 0.5663 0.5877 0.160 Uiso 0.5 1 calc R U P G 1
C438 C -0.1221(16) 0.6233(17) 0.4909(11) 0.132(5) Uiso 0.5 1 d D . P G 1
H43C H -0.1827 0.6313 0.5030 0.198 Uiso 0.5 1 calc R U P G 1
H43D H -0.1190 0.6719 0.4648 0.198 Uiso 0.5 1 calc R U P G 1
H43E H -0.0891 0.5720 0.4596 0.198 Uiso 0.5 1 calc R U P G 1
O43* O 0.3323(7) 0.5681(6) 0.5409(5) 0.0745(19) Uiso 0.5 1 d D . P G 2
C40* C 0.2755(7) 0.5919(8) 0.4966(7) 0.086(3) Uiso 0.5 1 d D . P G 2
C41* C 0.1854(7) 0.6000(5) 0.5129(8) 0.085(3) Uiso 0.5 1 d D . P G 2
C42* C 0.1563(9) 0.5950(7) 0.4493(7) 0.072(3) Uiso 0.5 1 d D . P G 2
H42* H 0.1905 0.5877 0.4021 0.086 Uiso 0.5 1 calc R U P G 2
C43* C 0.0754(9) 0.6015(8) 0.4599(9) 0.082(3) Uiso 0.5 1 d D . P G 2
H43* H 0.0523 0.5979 0.4172 0.098 Uiso 0.5 1 calc R U P G 2
C44* C 0.0194(11) 0.6132(8) 0.5289(10) 0.108(3) Uiso 0.5 1 d D . P G 2
C45* C 0.0535(12) 0.6178(10) 0.5905(11) 0.112(4) Uiso 0.5 1 d D . P G 2
H45* H 0.0204 0.6255 0.6383 0.134 Uiso 0.5 1 calc R U P G 2
C46* C 0.1334(11) 0.6110(9) 0.5810(9) 0.104(4) Uiso 0.5 1 d D . P G 2
H46* H 0.1574 0.6138 0.6235 0.125 Uiso 0.5 1 calc R U P G 2
C47* C -0.0756(15) 0.6214(11) 0.5396(17) 0.133(5) Uiso 0.5 1 d D . P G 2
H47E H -0.0805 0.5854 0.5015 0.160 Uiso 0.5 1 calc R U P G 2
H47F H -0.0889 0.6000 0.5881 0.160 Uiso 0.5 1 calc R U P G 2
C48* C -0.1424(15) 0.7106(12) 0.5352(15) 0.132(5) Uiso 0.5 1 d D . P G 2
H48G H -0.2003 0.7109 0.5424 0.198 Uiso 0.5 1 calc R U P G 2
H48H H -0.1392 0.7466 0.5736 0.198 Uiso 0.5 1 calc R U P G 2
H48I H -0.1308 0.7319 0.4869 0.198 Uiso 0.5 1 calc R U P G 2
O1 O 0.7040(4) 0.4140(6) 0.3121(4) 0.134(3) Uani 1 1 d D U . . .
H1 H 0.7082 0.4271 0.3550 0.201 Uiso 1 1 calc DR U . . .
C1 C 0.7097(9) 0.3334(8) 0.3104(7) 0.150(5) Uani 1 1 d D U . . .
H1A H 0.6547 0.3345 0.2992 0.181 Uiso 1 1 calc R U . . .
H1B H 0.7174 0.3102 0.3596 0.181 Uiso 1 1 calc R U . . .
C2 C 0.7835(9) 0.2760(7) 0.2543(8) 0.163(5) Uani 1 1 d D U . . .
H2A H 0.7845 0.2194 0.2554 0.244 Uiso 1 1 calc R U . . .
H2B H 0.7756 0.2979 0.2052 0.244 Uiso 1 1 calc R U . . .
H2C H 0.8383 0.2735 0.2657 0.244 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O11 2.348(4) . ?
Eu1 O41 2.369(4) . ?
Eu1 O12 2.373(5) . ?
Eu1 O31 2.373(4) . ?
Eu1 O22 2.374(4) . ?
Eu1 O32 2.374(5) . ?
Eu1 O21 2.376(4) . ?
Eu1 O42 2.402(4) . ?
Eu1 Cs1 4.3434(6) . ?
Cs1 O23 2.895(5) 2_665 ?
Cs1 O1 2.945(6) . ?
Cs1 O12 3.032(5) . ?
Cs1 O21 3.061(4) . ?
Cs1 O42 3.439(4) . ?
Cs1 C122 3.535(8) . ?
Cs1 C1 3.566(13) . ?
Cs1 C212 3.605(5) . ?
Cs1 C211 3.679(4) . ?
Cs1 C210 3.753(5) . ?
Cs1 C121 3.753(6) . ?
Cs1 C120 3.834(7) . ?
C11 C110 1.393(11) . ?
C11 C120 1.406(11) . ?
C11 C130 1.469(12) . ?
O11 C110 1.291(8) . ?
C110 C111 1.515(11) . ?
C111 C112 1.382(11) . ?
C111 C116 1.388(12) . ?
C112 C113 1.369(10) . ?
C112 H112 0.9500 . ?
C113 C114 1.423(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.356(12) . ?
C114 C117 1.505(5) . ?
C117 C118 1.516(5) . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C115 C116 1.374(13) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C118 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
O12 C120 1.275(8) . ?
C120 C121 1.476(11) . ?
C121 C122 1.395(13) . ?
C121 C126 1.415(13) . ?
C122 C123 1.403(13) . ?
C122 H126 0.9500 . ?
C123 C124 1.418(17) . ?
C123 H122 0.9500 . ?
C124 C125 1.402(17) . ?
C124 C127 1.502(5) . ?
C125 C126 1.354(16) . ?
C125 H123 0.9500 . ?
C126 H125 0.9500 . ?
C127 C128 1.505(5) . ?
C127 H12A 0.9900 . ?
C127 H12B 0.9900 . ?
C128 H12C 0.9932 . ?
C128 H12D 0.9681 . ?
C128 H12E 0.9768 . ?
O13 C130 1.246(14) . ?
C130 C31' 1.396(13) . ?
C130 C131 1.477(13) . ?
C131 C132 1.417(6) . ?
C131 C136 1.417(6) . ?
C132 C133 1.417(6) . ?
C132 H132 0.9500 . ?
C133 C134 1.417(6) . ?
C133 H133 0.9500 . ?
C134 C135 1.417(6) . ?
C134 C137 1.499(5) . ?
C135 C136 1.416(6) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 C138 1.513(5) . ?
C137 H13A 0.9900 . ?
C137 H13B 0.9900 . ?
C138 H13C 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C31' C36' 1.359(6) . ?
C31' C32' 1.359(6) . ?
C32' C33' 1.359(6) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.359(6) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.359(6) . ?
C34' C37' 1.505(5) . ?
C35' C36' 1.359(6) . ?
C35' H35' 0.9500 . ?
C36' H36' 0.9500 . ?
C37' C38' 1.513(5) . ?
C37' H37A 0.9900 . ?
C37' H37B 0.9900 . ?
C38' H38A 0.9800 . ?
C38' H38B 0.9800 . ?
C38' H38C 0.9800 . ?
C21 C220 1.435(8) . ?
C21 C210 1.466(8) . ?
C21 C230 1.490(9) . ?
O21 C210 1.221(7) . ?
C210 C211 1.502(9) . ?
C211 C212 1.385(9) . ?
C211 C216 1.395(8) . ?
C212 C213 1.375(9) . ?
C212 H216 0.9500 . ?
C213 C214 1.387(9) . ?
C213 H212 0.9500 . ?
C214 C215 1.385(9) . ?
C214 C217 1.500(5) . ?
C215 C216 1.380(8) . ?
C215 H213 0.9500 . ?
C216 H215 0.9500 . ?
C217 C218 1.494(5) . ?
C217 H21A 0.9900 . ?
C217 H21B 0.9900 . ?
C218 H21C 0.9800 . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
O22 C220 1.244(7) . ?
C220 C221 1.495(8) . ?
C221 C222 1.391(9) . ?
C221 C226 1.391(9) . ?
C222 C223 1.393(9) . ?
C222 H222 0.9500 . ?
C223 C224 1.390(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.382(9) . ?
C224 C227 1.501(4) . ?
C225 C226 1.380(9) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 C228 1.511(5) . ?
C227 H22A 0.9900 . ?
C227 H22B 0.9900 . ?
C228 H22C 0.9800 . ?
C228 H22D 0.9800 . ?
C228 H22E 0.9800 . ?
O23 C230 1.226(8) . ?
O23 Cs1 2.895(5) 2_665 ?
C230 C231 1.487(9) . ?
C231 C232 1.388(10) . ?
C231 C236 1.392(10) . ?
C232 C233 1.374(10) . ?
C232 H232 0.9500 . ?
C233 C234 1.390(14) . ?
C233 H233 0.9500 . ?
C234 C235 1.371(14) . ?
C234 C237 1.500(5) . ?
C235 C236 1.376(12) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C237 C238 1.508(5) . ?
C237 H23A 0.9900 . ?
C237 H23B 0.9900 . ?
C238 H23C 0.9800 . ?
C238 H23D 0.9800 . ?
C238 H23E 0.9800 . ?
C31 C310 1.411(9) . ?
C31 C320 1.436(9) . ?
C31 C330 1.489(10) . ?
O31 C310 1.277(7) . ?
C310 C311 1.504(9) . ?
C311 C316 1.382(10) . ?
C311 C312 1.382(10) . ?
C312 C313 1.379(11) . ?
C312 H312 0.9500 . ?
C313 C314 1.382(11) . ?
C313 H313 0.9500 . ?
C314 C315 1.381(11) . ?
C314 C317 1.505(5) . ?
C315 C316 1.377(10) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C317 C318 1.505(5) . ?
C317 H31A 0.9900 . ?
C317 H31B 0.9900 . ?
C318 H31C 0.9800 . ?
C318 H31D 0.9800 . ?
C318 H31E 0.9800 . ?
O32 C320 1.248(8) . ?
C320 C321 1.485(9) . ?
C321 C322 1.369(10) . ?
C321 C326 1.438(10) . ?
C322 C323 1.371(10) . ?
C322 H322 0.9500 . ?
C323 C324 1.395(11) . ?
C323 H323 0.9500 . ?
C324 C325 1.389(11) . ?
C324 C327 1.506(5) . ?
C325 C326 1.393(10) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C327 C328 1.505(5) . ?
C327 C28' 1.506(5) . ?
C327 H32F 0.9900 . ?
C327 H32G 0.9900 . ?
C327 H32A 0.9900 . ?
C327 H32B 0.9900 . ?
C328 H32C 0.9800 . ?
C328 H32D 0.9800 . ?
C328 H32E 0.9800 . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 0.9800 . ?
O33 C330 1.218(9) . ?
C330 C331 1.493(11) . ?
C331 C332 1.405(11) . ?
C331 C336 1.406(12) . ?
C332 C333 1.385(10) . ?
C332 H332 0.9500 . ?
C333 C334 1.353(13) . ?
C333 H333 0.9500 . ?
C334 C335 1.419(14) . ?
C334 C337 1.507(5) . ?
C335 C336 1.405(13) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C337 C338 1.511(5) . ?
C337 H33A 0.9900 . ?
C337 H33B 0.9900 . ?
C338 H33C 0.9800 . ?
C338 H33D 0.9800 . ?
C338 H33E 0.9800 . ?
C41 C420 1.409(11) . ?
C41 C410 1.431(11) . ?
C41 C430 1.513(13) . ?
C41 C40* 1.532(13) . ?
O41 C410 1.228(8) . ?
C410 C41" 1.524(11) . ?
C410 C411 1.535(11) . ?
C411 C416 1.399(6) . ?
C411 C412 1.399(6) . ?
C412 C413 1.399(6) . ?
C412 H412 0.9500 . ?
C413 C414 1.399(6) . ?
C413 H413 0.9500 . ?
C414 C415 1.399(6) . ?
C414 C417 1.504(5) . ?
C415 C416 1.399(6) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C417 C418 1.512(5) . ?
C417 H41A 0.9900 . ?
C417 H41B 0.9900 . ?
C418 H41C 0.9800 . ?
C418 H41H 0.9800 . ?
C418 H41I 0.9800 . ?
C41" C42" 1.405(7) . ?
C41" C46" 1.405(7) . ?
C42" C43" 1.405(7) . ?
C42" H42" 0.9500 . ?
C43" C44" 1.405(7) . ?
C43" H43" 0.9500 . ?
C44" C45" 1.405(7) . ?
C44" C47" 1.502(5) . ?
C45" C46" 1.405(7) . ?
C45" H45" 0.9500 . ?
C46" H46" 0.9500 . ?
C47" C48" 1.512(5) . ?
C47" H47C 0.9900 . ?
C47" H47D 0.9900 . ?
C48" H48D 0.9800 . ?
C48" H48E 0.9800 . ?
C48" H48F 0.9800 . ?
O42 C420 1.240(7) . ?
C420 C421 1.535(10) . ?
C420 C41' 1.573(10) . ?
C421 C426 1.382(6) . ?
C421 C422 1.382(6) . ?
C422 C423 1.382(6) . ?
C422 H422 0.9500 . ?
C423 C424 1.382(6) . ?
C423 H423 0.9500 . ?
C424 C425 1.382(6) . ?
C424 C427 1.512(5) . ?
C425 C426 1.382(6) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C427 C428 1.510(5) . ?
C427 H42A 0.9900 . ?
C427 H42B 0.9900 . ?
C428 H42C 0.9800 . ?
C428 H42D 0.9800 . ?
C428 H42E 0.9800 . ?
C41' C46' 1.402(5) . ?
C41' C42' 1.402(5) . ?
C42' C43' 1.402(5) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.402(5) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.402(5) . ?
C44' C47' 1.504(5) . ?
C45' C46' 1.402(5) . ?
C45' H45' 0.9500 . ?
C46' H46' 0.9500 . ?
C47' C48' 1.513(5) . ?
C47' H47A 0.9900 . ?
C47' H47B 0.9900 . ?
C48' H48A 0.9800 . ?
C48' H48B 0.9800 . ?
C48' H48C 0.9800 . ?
O43 C430 1.268(13) . ?
C430 C431 1.480(13) . ?
C431 C432 1.402(14) . ?
C431 C436 1.431(14) . ?
C432 C433 1.317(14) . ?
C432 H432 0.9500 . ?
C433 C434 1.407(13) . ?
C433 H433 0.9500 . ?
C434 C435 1.391(13) . ?
C434 C437 1.487(5) . ?
C435 C436 1.292(12) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C437 C438 1.506(4) . ?
C437 H43A 0.9900 . ?
C437 H43B 0.9900 . ?
C438 H43C 0.9800 . ?
C438 H43D 0.9800 . ?
C438 H43E 0.9800 . ?
O43* C40* 1.300(12) . ?
C40* C41* 1.477(14) . ?
C41* C42* 1.363(16) . ?
C41* C46* 1.389(16) . ?
C42* C43* 1.329(16) . ?
C42* H42* 0.9500 . ?
C43* C44* 1.433(17) . ?
C43* H43* 0.9500 . ?
C44* C45* 1.376(17) . ?
C44* C47* 1.56(3) . ?
C45* C46* 1.311(17) . ?
C45* H45* 0.9500 . ?
C46* H46* 0.9500 . ?
C47* C48* 1.514(5) . ?
C47* H47E 0.9900 . ?
C47* H47F 0.9900 . ?
C48* H48G 0.9800 . ?
C48* H48H 0.9800 . ?
C48* H48I 0.9800 . ?
O1 C1 1.368(9) . ?
O1 H1 0.8500 . ?
C1 C2 1.509(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Eu1 O41 84.62(15) . . ?
O11 Eu1 O12 68.79(17) . . ?
O41 Eu1 O12 82.34(18) . . ?
O11 Eu1 O31 142.82(16) . . ?
O41 Eu1 O31 94.85(16) . . ?
O12 Eu1 O31 148.13(15) . . ?
O11 Eu1 O22 79.00(14) . . ?
O41 Eu1 O22 149.12(17) . . ?
O12 Eu1 O22 114.96(15) . . ?
O31 Eu1 O22 83.14(14) . . ?
O11 Eu1 O32 74.82(17) . . ?
O41 Eu1 O32 74.37(18) . . ?
O12 Eu1 O32 138.22(17) . . ?
O31 Eu1 O32 69.34(15) . . ?
O22 Eu1 O32 76.14(16) . . ?
O11 Eu1 O21 118.83(15) . . ?
O41 Eu1 O21 141.67(15) . . ?
O12 Eu1 O21 79.49(16) . . ?
O31 Eu1 O21 83.65(15) . . ?
O22 Eu1 O21 68.96(14) . . ?
O32 Eu1 O21 137.97(16) . . ?
O11 Eu1 O42 136.51(15) . . ?
O41 Eu1 O42 69.11(15) . . ?
O12 Eu1 O42 73.69(15) . . ?
O31 Eu1 O42 75.67(14) . . ?
O22 Eu1 O42 138.48(14) . . ?
O32 Eu1 O42 126.10(15) . . ?
O21 Eu1 O42 73.48(14) . . ?
O11 Eu1 Cs1 106.28(12) . . ?
O41 Eu1 Cs1 104.26(14) . . ?
O12 Eu1 Cs1 42.07(12) . . ?
O31 Eu1 Cs1 109.81(10) . . ?
O22 Eu1 Cs1 105.39(10) . . ?
O32 Eu1 Cs1 178.22(12) . . ?
O21 Eu1 Cs1 42.81(10) . . ?
O42 Eu1 Cs1 52.14(10) . . ?
O23 Cs1 O1 141.47(19) 2_665 . ?
O23 Cs1 O12 72.31(13) 2_665 . ?
O1 Cs1 O12 128.48(18) . . ?
O23 Cs1 O21 83.24(13) 2_665 . ?
O1 Cs1 O21 134.41(19) . . ?
O12 Cs1 O21 59.77(12) . . ?
O23 Cs1 O42 119.78(12) 2_665 . ?
O1 Cs1 O42 95.23(16) . . ?
O12 Cs1 O42 52.06(11) . . ?
O21 Cs1 O42 51.77(10) . . ?
O23 Cs1 C122 99.45(19) 2_665 . ?
O1 Cs1 C122 81.1(2) . . ?
O12 Cs1 C122 50.21(17) . . ?
O21 Cs1 C122 104.01(16) . . ?
O42 Cs1 C122 63.63(17) . . ?
O23 Cs1 C1 147.3(2) 2_665 . ?
O1 Cs1 C1 21.7(2) . . ?
O12 Cs1 C1 139.2(2) . . ?
O21 Cs1 C1 117.7(2) . . ?
O42 Cs1 C1 92.6(2) . . ?
C122 Cs1 C1 99.2(3) . . ?
O23 Cs1 C212 106.96(15) 2_665 . ?
O1 Cs1 C212 95.8(2) . . ?
O12 Cs1 C212 109.90(14) . . ?
O21 Cs1 C212 50.99(13) . . ?
O42 Cs1 C212 76.50(14) . . ?
C122 Cs1 C212 139.4(2) . . ?
C1 Cs1 C212 74.3(2) . . ?
O23 Cs1 C211 85.91(13) 2_665 . ?
O1 Cs1 C211 116.9(2) . . ?
O12 Cs1 C211 98.21(13) . . ?
O21 Cs1 C211 39.50(12) . . ?
O42 Cs1 C211 81.52(11) . . ?
C122 Cs1 C211 142.64(17) . . ?
C1 Cs1 C211 95.2(2) . . ?
C212 Cs1 C211 21.89(14) . . ?
O23 Cs1 C210 79.82(13) 2_665 . ?
O1 Cs1 C210 132.9(2) . . ?
O12 Cs1 C210 74.93(13) . . ?
O21 Cs1 C210 17.07(12) . . ?
O42 Cs1 C210 66.38(11) . . ?
C122 Cs1 C210 121.02(17) . . ?
C1 Cs1 C210 112.4(2) . . ?
C212 Cs1 C210 39.30(14) . . ?
C211 Cs1 C210 23.30(13) . . ?
O23 Cs1 C121 77.93(17) 2_665 . ?
O1 Cs1 C121 100.1(2) . . ?
O12 Cs1 C121 38.26(16) . . ?
O21 Cs1 C121 97.89(15) . . ?
O42 Cs1 C121 72.39(14) . . ?
C122 Cs1 C121 21.8(2) . . ?
C1 Cs1 C121 119.9(2) . . ?
C212 Cs1 C121 146.06(17) . . ?
C211 Cs1 C121 136.34(16) . . ?
C210 Cs1 C121 113.12(16) . . ?
O23 Cs1 C120 69.76(14) 2_665 . ?
O1 Cs1 C120 119.9(2) . . ?
O12 Cs1 C120 16.72(14) . . ?
O21 Cs1 C120 76.30(14) . . ?
O42 Cs1 C120 62.93(12) . . ?
C122 Cs1 C120 38.74(19) . . ?
C1 Cs1 C120 136.7(2) . . ?
C212 Cs1 C120 126.62(16) . . ?
C211 Cs1 C120 113.99(15) . . ?
C210 Cs1 C120 90.89(15) . . ?
C121 Cs1 C120 22.40(17) . . ?
C110 C11 C120 122.7(7) . . ?
C110 C11 C130 118.6(7) . . ?
C120 C11 C130 118.1(7) . . ?
C110 O11 Eu1 134.0(4) . . ?
O11 C110 C11 124.3(7) . . ?
O11 C110 C111 110.8(6) . . ?
C11 C110 C111 124.9(6) . . ?
C112 C111 C116 119.9(8) . . ?
C112 C111 C110 118.4(6) . . ?
C116 C111 C110 121.5(8) . . ?
C113 C112 C111 120.7(8) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C112 C113 C114 119.7(9) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C115 C114 C113 117.6(7) . . ?
C115 C114 C117 123.5(8) . . ?
C113 C114 C117 118.9(8) . . ?
C114 C117 C118 110.7(6) . . ?
C114 C117 H11A 109.5 . . ?
C118 C117 H11A 109.5 . . ?
C114 C117 H11B 109.5 . . ?
C118 C117 H11B 109.5 . . ?
H11A C117 H11B 108.1 . . ?
C114 C115 C116 123.5(9) . . ?
C114 C115 H115 118.2 . . ?
C116 C115 H115 118.2 . . ?
C115 C116 C111 118.2(10) . . ?
C115 C116 H116 120.9 . . ?
C111 C116 H116 120.9 . . ?
C117 C118 H11C 109.5 . . ?
C117 C118 H11D 109.5 . . ?
H11C C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11C C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C120 O12 Eu1 132.0(5) . . ?
C120 O12 Cs1 120.1(4) . . ?
Eu1 O12 Cs1 106.32(17) . . ?
O12 C120 C11 122.1(7) . . ?
O12 C120 C121 115.2(6) . . ?
C11 C120 C121 122.6(6) . . ?
O12 C120 Cs1 43.2(4) . . ?
C11 C120 Cs1 157.1(5) . . ?
C121 C120 Cs1 75.7(3) . . ?
C122 C121 C126 118.2(9) . . ?
C122 C121 C120 117.9(7) . . ?
C126 C121 C120 123.8(9) . . ?
C122 C121 Cs1 70.2(3) . . ?
C126 C121 Cs1 117.3(3) . . ?
C120 C121 Cs1 81.9(3) . . ?
C121 C122 C123 120.6(10) . . ?
C121 C122 Cs1 88.0(3) . . ?
C123 C122 Cs1 109.0(3) . . ?
C121 C122 H126 119.7 . . ?
C123 C122 H126 119.7 . . ?
Cs1 C122 H126 73.0 . . ?
C122 C123 C124 119.0(12) . . ?
C122 C123 H122 120.5 . . ?
C124 C123 H122 120.5 . . ?
C125 C124 C123 120.3(9) . . ?
C125 C124 C127 119.8(11) . . ?
C123 C124 C127 119.9(12) . . ?
C126 C125 C124 119.3(13) . . ?
C126 C125 H123 120.4 . . ?
C124 C125 H123 120.4 . . ?
C125 C126 C121 122.6(13) . . ?
C125 C126 H125 118.7 . . ?
C121 C126 H125 118.7 . . ?
C124 C127 C128 101.6(13) . . ?
C124 C127 H12A 111.5 . . ?
C128 C127 H12A 111.5 . . ?
C124 C127 H12B 111.5 . . ?
C128 C127 H12B 111.5 . . ?
H12A C127 H12B 109.3 . . ?
C127 C128 H12C 108.6 . . ?
C127 C128 H12D 110.2 . . ?
H12C C128 H12D 109.3 . . ?
C127 C128 H12E 109.3 . . ?
H12C C128 H12E 108.6 . . ?
H12D C128 H12E 110.7 . . ?
O13 C130 C31' 104.8(9) . . ?
O13 C130 C11 120.6(10) . . ?
C31' C130 C11 133.7(10) . . ?
O13 C130 C131 124.5(9) . . ?
C11 C130 C131 114.9(9) . . ?
C132 C131 C136 120.0 . . ?
C132 C131 C130 125.1(7) . . ?
C136 C131 C130 114.9(7) . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 C137 120.1(4) . . ?
C133 C134 C137 119.9(4) . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C134 C137 C138 111.1(15) . . ?
C134 C137 H13A 109.4 . . ?
C138 C137 H13A 109.4 . . ?
C134 C137 H13B 109.4 . . ?
C138 C137 H13B 109.4 . . ?
H13A C137 H13B 108.0 . . ?
C137 C138 H13C 109.5 . . ?
C137 C138 H13D 109.5 . . ?
H13C C138 H13D 109.5 . . ?
C137 C138 H13E 109.5 . . ?
H13C C138 H13E 109.5 . . ?
H13D C138 H13E 109.5 . . ?
C36' C31' C32' 120.0 . . ?
C36' C31' C130 126.8(8) . . ?
C32' C31' C130 113.2(8) . . ?
C33' C32' C31' 120.0 . . ?
C33' C32' H32' 120.0 . . ?
C31' C32' H32' 120.0 . . ?
C34' C33' C32' 120.0 . . ?
C34' C33' H33' 120.0 . . ?
C32' C33' H33' 120.0 . . ?
C33' C34' C35' 120.0 . . ?
C33' C34' C37' 125.5(11) . . ?
C35' C34' C37' 114.1(11) . . ?
C36' C35' C34' 120.0 . . ?
C36' C35' H35' 120.0 . . ?
C34' C35' H35' 120.0 . . ?
C35' C36' C31' 120.0 . . ?
C35' C36' H36' 120.0 . . ?
C31' C36' H36' 120.0 . . ?
C34' C37' C38' 122.6(17) . . ?
C34' C37' H37A 106.7 . . ?
C38' C37' H37A 106.7 . . ?
C34' C37' H37B 106.7 . . ?
C38' C37' H37B 106.7 . . ?
H37A C37' H37B 106.6 . . ?
C37' C38' H38A 109.5 . . ?
C37' C38' H38B 109.5 . . ?
H38A C38' H38B 109.5 . . ?
C37' C38' H38C 109.5 . . ?
H38A C38' H38C 109.5 . . ?
H38B C38' H38C 109.5 . . ?
C220 C21 C210 119.4(5) . . ?
C220 C21 C230 119.1(5) . . ?
C210 C21 C230 121.4(5) . . ?
C210 O21 Eu1 138.4(4) . . ?
C210 O21 Cs1 115.5(4) . . ?
Eu1 O21 Cs1 105.35(14) . . ?
O21 C210 C21 124.4(6) . . ?
O21 C210 C211 119.0(4) . . ?
C21 C210 C211 116.4(4) . . ?
O21 C210 Cs1 47.4(3) . . ?
C21 C210 Cs1 161.4(4) . . ?
C211 C210 Cs1 75.59(16) . . ?
C212 C211 C216 118.9(6) . . ?
C212 C211 C210 118.2(5) . . ?
C216 C211 C210 122.9(5) . . ?
C212 C211 Cs1 76.1(2) . . ?
C216 C211 Cs1 111.8(2) . . ?
C210 C211 Cs1 81.11(17) . . ?
C213 C212 C211 120.5(6) . . ?
C213 C212 Cs1 109.4(2) . . ?
C211 C212 Cs1 82.1(2) . . ?
C213 C212 H216 119.8 . . ?
C211 C212 H216 119.8 . . ?
Cs1 C212 H216 78.8 . . ?
C212 C213 C214 121.3(6) . . ?
C212 C213 H212 119.4 . . ?
C214 C213 H212 119.4 . . ?
C215 C214 C213 118.0(5) . . ?
C215 C214 C217 121.3(6) . . ?
C213 C214 C217 120.7(6) . . ?
C216 C215 C214 121.5(6) . . ?
C216 C215 H213 119.3 . . ?
C214 C215 H213 119.3 . . ?
C215 C216 C211 119.9(6) . . ?
C215 C216 H215 120.1 . . ?
C211 C216 H215 120.1 . . ?
C218 C217 C214 118.2(6) . . ?
C218 C217 H21A 107.8 . . ?
C214 C217 H21A 107.8 . . ?
C218 C217 H21B 107.8 . . ?
C214 C217 H21B 107.8 . . ?
H21A C217 H21B 107.1 . . ?
C217 C218 H21C 109.5 . . ?
C217 C218 H21D 109.5 . . ?
H21C C218 H21D 109.5 . . ?
C217 C218 H21E 109.5 . . ?
H21C C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
C220 O22 Eu1 135.3(4) . . ?
O22 C220 C21 124.1(5) . . ?
O22 C220 C221 115.3(4) . . ?
C21 C220 C221 120.6(4) . . ?
C222 C221 C226 118.6(6) . . ?
C222 C221 C220 119.1(6) . . ?
C226 C221 C220 122.4(5) . . ?
C221 C222 C223 120.3(6) . . ?
C221 C222 H222 119.8 . . ?
C223 C222 H222 119.8 . . ?
C224 C223 C222 121.0(6) . . ?
C224 C223 H223 119.5 . . ?
C222 C223 H223 119.5 . . ?
C225 C224 C223 118.0(5) . . ?
C225 C224 C227 121.3(6) . . ?
C223 C224 C227 120.7(6) . . ?
C226 C225 C224 121.7(7) . . ?
C226 C225 H225 119.2 . . ?
C224 C225 H225 119.2 . . ?
C225 C226 C221 120.5(6) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?
C224 C227 C228 113.1(5) . . ?
C224 C227 H22A 109.0 . . ?
C228 C227 H22A 109.0 . . ?
C224 C227 H22B 109.0 . . ?
C228 C227 H22B 109.0 . . ?
H22A C227 H22B 107.8 . . ?
C227 C228 H22C 109.5 . . ?
C227 C228 H22D 109.5 . . ?
H22C C228 H22D 109.5 . . ?
C227 C228 H22E 109.5 . . ?
H22C C228 H22E 109.5 . . ?
H22D C228 H22E 109.5 . . ?
C230 O23 Cs1 157.1(5) . 2_665 ?
O23 C230 C231 120.1(6) . . ?
O23 C230 C21 120.2(6) . . ?
C231 C230 C21 119.7(5) . . ?
C232 C231 C236 119.0(7) . . ?
C232 C231 C230 122.1(6) . . ?
C236 C231 C230 118.9(7) . . ?
C233 C232 C231 121.0(8) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C232 C233 C234 120.1(9) . . ?
C232 C233 H233 119.9 . . ?
C234 C233 H233 119.9 . . ?
C235 C234 C233 118.6(7) . . ?
C235 C234 C237 121.8(9) . . ?
C233 C234 C237 119.6(10) . . ?
C234 C235 C236 122.2(9) . . ?
C234 C235 H235 118.9 . . ?
C236 C235 H235 118.9 . . ?
C235 C236 C231 119.2(9) . . ?
C235 C236 H236 120.4 . . ?
C231 C236 H236 120.4 . . ?
C234 C237 C238 107.0(7) . . ?
C234 C237 H23A 110.3 . . ?
C238 C237 H23A 110.3 . . ?
C234 C237 H23B 110.3 . . ?
C238 C237 H23B 110.3 . . ?
H23A C237 H23B 108.6 . . ?
C237 C238 H23C 109.5 . . ?
C237 C238 H23D 109.5 . . ?
H23C C238 H23D 109.5 . . ?
C237 C238 H23E 109.5 . . ?
H23C C238 H23E 109.5 . . ?
H23D C238 H23E 109.5 . . ?
C310 C31 C320 120.0(6) . . ?
C310 C31 C330 118.2(6) . . ?
C320 C31 C330 121.6(6) . . ?
C310 O31 Eu1 137.1(4) . . ?
O31 C310 C31 124.3(6) . . ?
O31 C310 C311 113.1(5) . . ?
C31 C310 C311 122.4(5) . . ?
C316 C311 C312 118.1(7) . . ?
C316 C311 C310 122.6(6) . . ?
C312 C311 C310 119.3(6) . . ?
C313 C312 C311 121.2(8) . . ?
C313 C312 H312 119.4 . . ?
C311 C312 H312 119.4 . . ?
C312 C313 C314 121.1(8) . . ?
C312 C313 H313 119.5 . . ?
C314 C313 H313 119.5 . . ?
C315 C314 C313 117.3(6) . . ?
C315 C314 C317 121.2(7) . . ?
C313 C314 C317 121.5(7) . . ?
C316 C315 C314 122.1(8) . . ?
C316 C315 H315 119.0 . . ?
C314 C315 H315 119.0 . . ?
C315 C316 C311 120.3(7) . . ?
C315 C316 H316 119.9 . . ?
C311 C316 H316 119.9 . . ?
C314 C317 C318 114.5(6) . . ?
C314 C317 H31A 108.6 . . ?
C318 C317 H31A 108.6 . . ?
C314 C317 H31B 108.6 . . ?
C318 C317 H31B 108.6 . . ?
H31A C317 H31B 107.6 . . ?
C317 C318 H31C 109.5 . . ?
C317 C318 H31D 109.5 . . ?
H31C C318 H31D 109.5 . . ?
C317 C318 H31E 109.5 . . ?
H31C C318 H31E 109.5 . . ?
H31D C318 H31E 109.5 . . ?
C320 O32 Eu1 139.0(4) . . ?
O32 C320 C31 125.3(6) . . ?
O32 C320 C321 113.6(5) . . ?
C31 C320 C321 121.1(5) . . ?
C322 C321 C326 117.6(6) . . ?
C322 C321 C320 121.9(6) . . ?
C326 C321 C320 120.5(6) . . ?
C321 C322 C323 122.4(8) . . ?
C321 C322 H322 118.8 . . ?
C323 C322 H322 118.8 . . ?
C322 C323 C324 121.0(8) . . ?
C322 C323 H323 119.5 . . ?
C324 C323 H323 119.5 . . ?
C325 C324 C323 118.2(6) . . ?
C325 C324 C327 121.0(8) . . ?
C323 C324 C327 120.8(7) . . ?
C324 C325 C326 121.3(8) . . ?
C324 C325 H325 119.3 . . ?
C326 C325 H325 119.3 . . ?
C325 C326 C321 119.5(7) . . ?
C325 C326 H326 120.2 . . ?
C321 C326 H326 120.2 . . ?
C328 C327 C324 111.0(11) . . ?
C324 C327 C28' 116.7(14) . . ?
C324 C327 H32F 108.1 . . ?
C28' C327 H32F 108.1 . . ?
C324 C327 H32G 108.1 . . ?
C28' C327 H32G 108.1 . . ?
H32F C327 H32G 107.3 . . ?
C328 C327 H32A 109.4 . . ?
C324 C327 H32A 109.4 . . ?
C328 C327 H32B 109.4 . . ?
C324 C327 H32B 109.4 . . ?
H32A C327 H32B 108.0 . . ?
C327 C328 H32C 109.5 . . ?
C327 C328 H32D 109.5 . . ?
H32C C328 H32D 109.5 . . ?
C327 C328 H32E 109.5 . . ?
H32C C328 H32E 109.5 . . ?
H32D C328 H32E 109.5 . . ?
C327 C28' H28A 109.5 . . ?
C327 C28' H28B 109.5 . . ?
H28A C28' H28B 109.5 . . ?
C327 C28' H28C 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 109.5 . . ?
O33 C330 C31 120.9(7) . . ?
O33 C330 C331 119.8(7) . . ?
C31 C330 C331 119.3(6) . . ?
C332 C331 C336 118.4(8) . . ?
C332 C331 C330 123.1(6) . . ?
C336 C331 C330 118.6(8) . . ?
C333 C332 C331 120.5(8) . . ?
C333 C332 H332 119.8 . . ?
C331 C332 H332 119.8 . . ?
C334 C333 C332 122.9(10) . . ?
C334 C333 H333 118.6 . . ?
C332 C333 H333 118.6 . . ?
C333 C334 C335 117.7(7) . . ?
C333 C334 C337 123.6(10) . . ?
C335 C334 C337 118.7(9) . . ?
C336 C335 C334 121.2(9) . . ?
C336 C335 H335 119.4 . . ?
C334 C335 H335 119.4 . . ?
C335 C336 C331 119.5(10) . . ?
C335 C336 H336 120.3 . . ?
C331 C336 H336 120.3 . . ?
C334 C337 C338 109.2(7) . . ?
C334 C337 H33A 109.8 . . ?
C338 C337 H33A 109.8 . . ?
C334 C337 H33B 109.8 . . ?
C338 C337 H33B 109.8 . . ?
H33A C337 H33B 108.3 . . ?
C337 C338 H33C 109.5 . . ?
C337 C338 H33D 109.5 . . ?
H33C C338 H33D 109.5 . . ?
C337 C338 H33E 109.5 . . ?
H33C C338 H33E 109.5 . . ?
H33D C338 H33E 109.5 . . ?
C420 C41 C410 120.5(7) . . ?
C420 C41 C430 114.0(8) . . ?
C410 C41 C430 123.6(8) . . ?
C420 C41 C40* 125.6(8) . . ?
C410 C41 C40* 113.9(8) . . ?
C410 O41 Eu1 131.5(5) . . ?
O41 C410 C41 125.8(7) . . ?
O41 C410 C41" 118.4(6) . . ?
C41 C410 C41" 114.4(7) . . ?
O41 C410 C411 113.9(7) . . ?
C41 C410 C411 118.8(6) . . ?
C416 C411 C412 120.0 . . ?
C416 C411 C410 114.9(7) . . ?
C412 C411 C410 125.1(7) . . ?
C413 C412 C411 120.0 . . ?
C413 C412 H412 120.0 . . ?
C411 C412 H412 120.0 . . ?
C412 C413 C414 120.0 . . ?
C412 C413 H413 120.0 . . ?
C414 C413 H413 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 C417 120.0(4) . . ?
C413 C414 C417 120.0(4) . . ?
C414 C415 C416 120.0 . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
C411 C416 C415 120.0 . . ?
C411 C416 H416 120.0 . . ?
C415 C416 H416 120.0 . . ?
C414 C417 C418 117.9(19) . . ?
C414 C417 H41A 107.8 . . ?
C418 C417 H41A 107.8 . . ?
C414 C417 H41B 107.8 . . ?
C418 C417 H41B 107.8 . . ?
H41A C417 H41B 107.2 . . ?
C417 C418 H41C 109.5 . . ?
C417 C418 H41H 109.5 . . ?
H41C C418 H41H 109.5 . . ?
C417 C418 H41I 109.5 . . ?
H41C C418 H41I 109.5 . . ?
H41H C418 H41I 109.5 . . ?
C42" C41" C46" 120.0 . . ?
C42" C41" C410 111.5(9) . . ?
C46" C41" C410 128.5(9) . . ?
C43" C42" C41" 120.0 . . ?
C43" C42" H42" 120.0 . . ?
C41" C42" H42" 120.0 . . ?
C42" C43" C44" 120.0 . . ?
C42" C43" H43" 120.0 . . ?
C44" C43" H43" 120.0 . . ?
C45" C44" C43" 120.0 . . ?
C45" C44" C47" 119.6(4) . . ?
C43" C44" C47" 120.4(4) . . ?
C44" C45" C46" 120.0 . . ?
C44" C45" H45" 120.0 . . ?
C46" C45" H45" 120.0 . . ?
C45" C46" C41" 120.0 . . ?
C45" C46" H46" 120.0 . . ?
C41" C46" H46" 120.0 . . ?
C44" C47" C48" 107.9(18) . . ?
C44" C47" H47C 110.1 . . ?
C48" C47" H47C 110.1 . . ?
C44" C47" H47D 110.1 . . ?
C48" C47" H47D 110.1 . . ?
H47C C47" H47D 108.4 . . ?
C47" C48" H48D 109.5 . . ?
C47" C48" H48E 109.5 . . ?
H48D C48" H48E 109.5 . . ?
C47" C48" H48F 109.5 . . ?
H48D C48" H48F 109.5 . . ?
H48E C48" H48F 109.5 . . ?
C420 O42 Eu1 130.8(4) . . ?
C420 O42 Cs1 134.1(4) . . ?
Eu1 O42 Cs1 94.39(12) . . ?
O42 C420 C41 124.3(7) . . ?
O42 C420 C421 112.4(5) . . ?
C41 C420 C421 123.2(5) . . ?
O42 C420 C41' 113.6(5) . . ?
C41 C420 C41' 117.7(6) . . ?
C426 C421 C422 120.0 . . ?
C426 C421 C420 126.9(6) . . ?
C422 C421 C420 113.1(6) . . ?
C423 C422 C421 120.0 . . ?
C423 C422 H422 120.0 . . ?
C421 C422 H422 120.0 . . ?
C424 C423 C422 120.0 . . ?
C424 C423 H423 120.0 . . ?
C422 C423 H423 120.0 . . ?
C425 C424 C423 120.0 . . ?
C425 C424 C427 119.9(4) . . ?
C423 C424 C427 120.1(4) . . ?
C424 C425 C426 120.0 . . ?
C424 C425 H425 120.0 . . ?
C426 C425 H425 120.0 . . ?
C421 C426 C425 120.0 . . ?
C421 C426 H426 120.0 . . ?
C425 C426 H426 120.0 . . ?
C428 C427 C424 112.1(16) . . ?
C428 C427 H42A 109.2 . . ?
C424 C427 H42A 109.2 . . ?
C428 C427 H42B 109.2 . . ?
C424 C427 H42B 109.2 . . ?
H42A C427 H42B 107.9 . . ?
C427 C428 H42C 109.5 . . ?
C427 C428 H42D 109.5 . . ?
H42C C428 H42D 109.5 . . ?
C427 C428 H42E 109.5 . . ?
H42C C428 H42E 109.5 . . ?
H42D C428 H42E 109.5 . . ?
C46' C41' C42' 120.0 . . ?
C46' C41' C420 107.6(6) . . ?
C42' C41' C420 132.4(6) . . ?
C43' C42' C41' 120.0 . . ?
C43' C42' H42' 120.0 . . ?
C41' C42' H42' 120.0 . . ?
C42' C43' C44' 120.0 . . ?
C42' C43' H43' 120.0 . . ?
C44' C43' H43' 120.0 . . ?
C45' C44' C43' 120.0 . . ?
C45' C44' C47' 119.7(4) . . ?
C43' C44' C47' 120.3(4) . . ?
C46' C45' C44' 120.0 . . ?
C46' C45' H45' 120.0 . . ?
C44' C45' H45' 120.0 . . ?
C45' C46' C41' 120.0 . . ?
C45' C46' H46' 120.0 . . ?
C41' C46' H46' 120.0 . . ?
C44' C47' C48' 106.3(19) . . ?
C44' C47' H47A 110.5 . . ?
C48' C47' H47A 110.5 . . ?
C44' C47' H47B 110.5 . . ?
C48' C47' H47B 110.5 . . ?
H47A C47' H47B 108.7 . . ?
C47' C48' H48A 109.5 . . ?
C47' C48' H48B 109.5 . . ?
H48A C48' H48B 109.5 . . ?
C47' C48' H48C 109.5 . . ?
H48A C48' H48C 109.5 . . ?
H48B C48' H48C 109.5 . . ?
O43 C430 C431 112.4(10) . . ?
O43 C430 C41 121.2(11) . . ?
C431 C430 C41 124.5(11) . . ?
C432 C431 C436 114.0(6) . . ?
C432 C431 C430 126.6(11) . . ?
C436 C431 C430 119.4(11) . . ?
C433 C432 C431 123.9(8) . . ?
C433 C432 H432 118.1 . . ?
C431 C432 H432 118.1 . . ?
C432 C433 C434 120.8(8) . . ?
C432 C433 H433 119.6 . . ?
C434 C433 H433 119.6 . . ?
C435 C434 C433 115.8(6) . . ?
C435 C434 C437 122.2(9) . . ?
C433 C434 C437 122.1(9) . . ?
C436 C435 C434 123.7(9) . . ?
C436 C435 H435 118.1 . . ?
C434 C435 H435 118.1 . . ?
C435 C436 C431 121.8(8) . . ?
C435 C436 H436 119.1 . . ?
C431 C436 H436 119.1 . . ?
C434 C437 C438 107.1(14) . . ?
C434 C437 H43A 110.3 . . ?
C438 C437 H43A 110.3 . . ?
C434 C437 H43B 110.3 . . ?
C438 C437 H43B 110.3 . . ?
H43A C437 H43B 108.6 . . ?
C437 C438 H43C 109.5 . . ?
C437 C438 H43D 109.5 . . ?
H43C C438 H43D 109.5 . . ?
C437 C438 H43E 109.5 . . ?
H43C C438 H43E 109.5 . . ?
H43D C438 H43E 109.5 . . ?
O43* C40* C41* 127.0(11) . . ?
O43* C40* C41 115.0(10) . . ?
C41* C40* C41 117.7(10) . . ?
C42* C41* C46* 121.7(13) . . ?
C42* C41* C40* 110.0(11) . . ?
C46* C41* C40* 128.2(14) . . ?
C43* C42* C41* 113.3(12) . . ?
C43* C42* H42* 123.3 . . ?
C41* C42* H42* 123.3 . . ?
C42* C43* C44* 126.9(14) . . ?
C42* C43* H43* 116.6 . . ?
C44* C43* H43* 116.6 . . ?
C45* C44* C43* 116.2(15) . . ?
C45* C44* C47* 118.0(17) . . ?
C43* C44* C47* 125.8(17) . . ?
C46* C45* C44* 117.6(17) . . ?
C46* C45* H45* 121.2 . . ?
C44* C45* H45* 121.2 . . ?
C45* C46* C41* 124.2(16) . . ?
C45* C46* H46* 117.9 . . ?
C41* C46* H46* 117.9 . . ?
C48* C47* C44* 114.0(16) . . ?
C48* C47* H47E 108.8 . . ?
C44* C47* H47E 108.8 . . ?
C48* C47* H47F 108.8 . . ?
C44* C47* H47F 108.8 . . ?
H47E C47* H47F 107.7 . . ?
C47* C48* H48G 109.5 . . ?
C47* C48* H48H 109.5 . . ?
H48G C48* H48H 109.5 . . ?
C47* C48* H48I 109.5 . . ?
H48G C48* H48I 109.5 . . ?
H48H C48* H48I 109.5 . . ?
C1 O1 Cs1 105.6(7) . . ?
C1 O1 H1 109.5 . . ?
Cs1 O1 H1 136.1 . . ?
O1 C1 C2 113.0(9) . . ?
O1 C1 Cs1 52.7(6) . . ?
C2 C1 Cs1 100.3(7) . . ?
O1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
Cs1 C1 H1A 65.6 . . ?
O1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
Cs1 C1 H1B 150.3 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O11 C110 C11 22.2(10) . . . . ?
Eu1 O11 C110 C111 -157.8(4) . . . . ?
C120 C11 C110 O11 5.1(10) . . . . ?
C130 C11 C110 O11 -166.0(7) . . . . ?
C120 C11 C110 C111 -174.9(6) . . . . ?
C130 C11 C110 C111 13.9(10) . . . . ?
O11 C110 C111 C112 45.0(5) . . . . ?
C11 C110 C111 C112 -134.9(7) . . . . ?
O11 C110 C111 C116 -139.8(7) . . . . ?
C11 C110 C111 C116 40.2(8) . . . . ?
C116 C111 C112 C113 4.9(8) . . . . ?
C110 C111 C112 C113 -179.9(2) . . . . ?
C111 C112 C113 C114 -0.4(5) . . . . ?
C112 C113 C114 C115 -2.1(9) . . . . ?
C112 C113 C114 C117 179.3(4) . . . . ?
C115 C114 C117 C118 90.4(11) . . . . ?
C113 C114 C117 C118 -91.0(9) . . . . ?
C113 C114 C115 C116 0.2(14) . . . . ?
C117 C114 C115 C116 178.7(8) . . . . ?
C114 C115 C116 C111 4.2(16) . . . . ?
C112 C111 C116 C115 -6.6(13) . . . . ?
C110 C111 C116 C115 178.3(7) . . . . ?
Eu1 O12 C120 C11 -39.3(9) . . . . ?
Cs1 O12 C120 C11 157.1(5) . . . . ?
Eu1 O12 C120 C121 137.9(5) . . . . ?
Cs1 O12 C120 C121 -25.8(6) . . . . ?
Eu1 O12 C120 Cs1 163.7(7) . . . . ?
C110 C11 C120 O12 3.4(10) . . . . ?
C130 C11 C120 O12 174.5(7) . . . . ?
C110 C11 C120 C121 -173.6(6) . . . . ?
C130 C11 C120 C121 -2.4(10) . . . . ?
C110 C11 C120 Cs1 46.7(16) . . . . ?
C130 C11 C120 Cs1 -142.1(11) . . . . ?
O12 C120 C121 C122 -44.6(6) . . . . ?
C11 C120 C121 C122 132.6(6) . . . . ?
Cs1 C120 C121 C122 -62.5(3) . . . . ?
O12 C120 C121 C126 135.3(6) . . . . ?
C11 C120 C121 C126 -47.5(7) . . . . ?
Cs1 C120 C121 C126 117.5(3) . . . . ?
O12 C120 C121 Cs1 17.9(5) . . . . ?
C11 C120 C121 Cs1 -165.0(6) . . . . ?
C126 C121 C122 C123 -0.2(4) . . . . ?
C120 C121 C122 C123 179.8(3) . . . . ?
Cs1 C121 C122 C123 110.9(4) . . . . ?
C126 C121 C122 Cs1 -111.1(3) . . . . ?
C120 C121 C122 Cs1 68.9(3) . . . . ?
C121 C122 C123 C124 0.2(6) . . . . ?
Cs1 C122 C123 C124 99.4(6) . . . . ?
C122 C123 C124 C125 0.2(7) . . . . ?
C122 C123 C124 C127 179.3(4) . . . . ?
C123 C124 C125 C126 -0.5(8) . . . . ?
C127 C124 C125 C126 -179.7(5) . . . . ?
C124 C125 C126 C121 0.5(8) . . . . ?
C122 C121 C126 C125 -0.2(6) . . . . ?
C120 C121 C126 C125 179.9(4) . . . . ?
Cs1 C121 C126 C125 -81.3(7) . . . . ?
C125 C124 C127 C128 -130.5(15) . . . . ?
C123 C124 C127 C128 50.4(15) . . . . ?
C110 C11 C130 O13 -100.5(13) . . . . ?
C120 C11 C130 O13 88.0(13) . . . . ?
C110 C11 C130 C31' 92.0(10) . . . . ?
C120 C11 C130 C31' -79.5(11) . . . . ?
C110 C11 C130 C131 77.1(8) . . . . ?
C120 C11 C130 C131 -94.4(7) . . . . ?
O13 C130 C131 C132 173.8(12) . . . . ?
C11 C130 C131 C132 -3.7(7) . . . . ?
O13 C130 C131 C136 -6.2(12) . . . . ?
C11 C130 C131 C136 176.3(7) . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C130 C131 C132 C133 180.00(9) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C132 C133 C134 C137 179.8(4) . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C137 C134 C135 C136 -179.8(4) . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C130 C131 C136 C135 180.00(8) . . . . ?
C135 C134 C137 C138 70.0(17) . . . . ?
C133 C134 C137 C138 -109.8(17) . . . . ?
O13 C130 C31' C36' -0.8(12) . . . . ?
C11 C130 C31' C36' 168.1(9) . . . . ?
O13 C130 C31' C32' -179.8(10) . . . . ?
C11 C130 C31' C32' -10.9(11) . . . . ?
C36' C31' C32' C33' 0.0 . . . . ?
C130 C31' C32' C33' 179.1(6) . . . . ?
C31' C32' C33' C34' 0.0 . . . . ?
C32' C33' C34' C35' 0.0 . . . . ?
C32' C33' C34' C37' -172.8(15) . . . . ?
C33' C34' C35' C36' 0.0 . . . . ?
C37' C34' C35' C36' 173.6(13) . . . . ?
C34' C35' C36' C31' 0.0 . . . . ?
C32' C31' C36' C35' 0.0 . . . . ?
C130 C31' C36' C35' -179.0(7) . . . . ?
C33' C34' C37' C38' 142.6(19) . . . . ?
C35' C34' C37' C38' -31(3) . . . . ?
Eu1 O21 C210 C21 10.3(9) . . . . ?
Cs1 O21 C210 C21 -158.5(4) . . . . ?
Eu1 O21 C210 C211 -164.8(3) . . . . ?
Cs1 O21 C210 C211 26.4(5) . . . . ?
Eu1 O21 C210 Cs1 168.8(7) . . . . ?
C220 C21 C210 O21 8.7(8) . . . . ?
C230 C21 C210 O21 -175.2(5) . . . . ?
C220 C21 C210 C211 -176.1(4) . . . . ?
C230 C21 C210 C211 0.0(7) . . . . ?
C220 C21 C210 Cs1 -48.9(14) . . . . ?
C230 C21 C210 Cs1 127.2(11) . . . . ?
O21 C210 C211 C212 49.1(5) . . . . ?
C21 C210 C211 C212 -126.4(5) . . . . ?
Cs1 C210 C211 C212 68.9(2) . . . . ?
O21 C210 C211 C216 -130.0(5) . . . . ?
C21 C210 C211 C216 54.5(5) . . . . ?
Cs1 C210 C211 C216 -110.2(3) . . . . ?
O21 C210 C211 Cs1 -19.8(4) . . . . ?
C21 C210 C211 Cs1 164.8(4) . . . . ?
C216 C211 C212 C213 -0.4(3) . . . . ?
C210 C211 C212 C213 -179.5(2) . . . . ?
Cs1 C211 C212 C213 -107.8(3) . . . . ?
C216 C211 C212 Cs1 107.4(2) . . . . ?
C210 C211 C212 Cs1 -71.71(17) . . . . ?
C211 C212 C213 C214 -1.1(5) . . . . ?
Cs1 C212 C213 C214 -93.2(5) . . . . ?
C212 C213 C214 C215 2.0(7) . . . . ?
C212 C213 C214 C217 -178.1(4) . . . . ?
C213 C214 C215 C216 -1.4(7) . . . . ?
C217 C214 C215 C216 178.7(4) . . . . ?
C214 C215 C216 C211 -0.1(6) . . . . ?
C212 C211 C216 C215 1.0(5) . . . . ?
C210 C211 C216 C215 -179.9(3) . . . . ?
Cs1 C211 C216 C215 86.6(4) . . . . ?
C215 C214 C217 C218 67.1(10) . . . . ?
C213 C214 C217 C218 -112.7(10) . . . . ?
Eu1 O22 C220 C21 -33.4(8) . . . . ?
Eu1 O22 C220 C221 145.8(4) . . . . ?
C210 C21 C220 O22 2.4(8) . . . . ?
C230 C21 C220 O22 -173.8(5) . . . . ?
C210 C21 C220 C221 -176.8(4) . . . . ?
C230 C21 C220 C221 7.0(7) . . . . ?
O22 C220 C221 C222 46.3(4) . . . . ?
C21 C220 C221 C222 -134.5(5) . . . . ?
O22 C220 C221 C226 -133.8(5) . . . . ?
C21 C220 C221 C226 45.4(5) . . . . ?
C226 C221 C222 C223 0.2(3) . . . . ?
C220 C221 C222 C223 -179.9(2) . . . . ?
C221 C222 C223 C224 -0.1(5) . . . . ?
C222 C223 C224 C225 0.6(6) . . . . ?
C222 C223 C224 C227 -179.2(4) . . . . ?
C223 C224 C225 C226 -1.2(7) . . . . ?
C227 C224 C225 C226 178.6(4) . . . . ?
C224 C225 C226 C221 1.3(7) . . . . ?
C222 C221 C226 C225 -0.8(5) . . . . ?
C220 C221 C226 C225 179.3(3) . . . . ?
C225 C224 C227 C228 -119.9(8) . . . . ?
C223 C224 C227 C228 59.9(8) . . . . ?
Cs1 O23 C230 C231 -151.3(9) 2_665 . . . ?
Cs1 O23 C230 C21 27.4(14) 2_665 . . . ?
C220 C21 C230 O23 50.6(8) . . . . ?
C210 C21 C230 O23 -125.6(6) . . . . ?
C220 C21 C230 C231 -130.6(5) . . . . ?
C210 C21 C230 C231 53.2(7) . . . . ?
O23 C230 C231 C232 -156.9(5) . . . . ?
C21 C230 C231 C232 24.3(5) . . . . ?
O23 C230 C231 C236 22.8(5) . . . . ?
C21 C230 C231 C236 -156.0(5) . . . . ?
C236 C231 C232 C233 0.5(4) . . . . ?
C230 C231 C232 C233 -179.9(3) . . . . ?
C231 C232 C233 C234 0.2(6) . . . . ?
C232 C233 C234 C235 -0.7(7) . . . . ?
C232 C233 C234 C237 -179.7(4) . . . . ?
C233 C234 C235 C236 0.5(8) . . . . ?
C237 C234 C235 C236 179.5(5) . . . . ?
C234 C235 C236 C231 0.2(8) . . . . ?
C232 C231 C236 C235 -0.7(5) . . . . ?
C230 C231 C236 C235 179.7(3) . . . . ?
C235 C234 C237 C238 92.7(11) . . . . ?
C233 C234 C237 C238 -88.3(11) . . . . ?
Eu1 O31 C310 C31 -27.5(9) . . . . ?
Eu1 O31 C310 C311 147.2(4) . . . . ?
C320 C31 C310 O31 3.6(9) . . . . ?
C330 C31 C310 O31 -171.3(5) . . . . ?
C320 C31 C310 C311 -170.7(5) . . . . ?
C330 C31 C310 C311 14.5(8) . . . . ?
O31 C310 C311 C316 -135.6(5) . . . . ?
C31 C310 C311 C316 39.2(5) . . . . ?
O31 C310 C311 C312 44.8(5) . . . . ?
C31 C310 C311 C312 -140.3(5) . . . . ?
C316 C311 C312 C313 0.3(4) . . . . ?
C310 C311 C312 C313 179.8(3) . . . . ?
C311 C312 C313 C314 0.4(6) . . . . ?
C312 C313 C314 C315 -0.2(7) . . . . ?
C312 C313 C314 C317 179.5(4) . . . . ?
C313 C314 C315 C316 -0.7(7) . . . . ?
C317 C314 C315 C316 179.7(4) . . . . ?
C314 C315 C316 C311 1.3(7) . . . . ?
C312 C311 C316 C315 -1.1(5) . . . . ?
C310 C311 C316 C315 179.3(3) . . . . ?
C315 C314 C317 C318 -75.9(10) . . . . ?
C313 C314 C317 C318 104.4(9) . . . . ?
Eu1 O32 C320 C31 -3.7(11) . . . . ?
Eu1 O32 C320 C321 177.4(4) . . . . ?
C310 C31 C320 O32 10.9(10) . . . . ?
C330 C31 C320 O32 -174.4(6) . . . . ?
C310 C31 C320 C321 -170.4(5) . . . . ?
C330 C31 C320 C321 4.3(9) . . . . ?
O32 C320 C321 C322 44.3(5) . . . . ?
C31 C320 C321 C322 -134.5(6) . . . . ?
O32 C320 C321 C326 -135.8(5) . . . . ?
C31 C320 C321 C326 45.4(6) . . . . ?
C326 C321 C322 C323 0.2(4) . . . . ?
C320 C321 C322 C323 -179.9(3) . . . . ?
C321 C322 C323 C324 -0.3(6) . . . . ?
C322 C323 C324 C325 0.6(7) . . . . ?
C322 C323 C324 C327 -179.9(4) . . . . ?
C323 C324 C325 C326 -0.8(8) . . . . ?
C327 C324 C325 C326 179.6(5) . . . . ?
C324 C325 C326 C321 0.8(7) . . . . ?
C322 C321 C326 C325 -0.4(5) . . . . ?
C320 C321 C326 C325 179.7(3) . . . . ?
C325 C324 C327 C328 -87.8(14) . . . . ?
C323 C324 C327 C328 92.6(14) . . . . ?
C325 C324 C327 C28' 105.6(17) . . . . ?
C323 C324 C327 C28' -74.0(17) . . . . ?
C310 C31 C330 O33 48.8(9) . . . . ?
C320 C31 C330 O33 -125.9(7) . . . . ?
C310 C31 C330 C331 -131.6(5) . . . . ?
C320 C31 C330 C331 53.6(7) . . . . ?
O33 C330 C331 C332 -163.2(6) . . . . ?
C31 C330 C331 C332 17.3(5) . . . . ?
O33 C330 C331 C336 16.6(6) . . . . ?
C31 C330 C331 C336 -163.0(5) . . . . ?
C336 C331 C332 C333 0.1(4) . . . . ?
C330 C331 C332 C333 179.9(2) . . . . ?
C331 C332 C333 C334 0.3(6) . . . . ?
C332 C333 C334 C335 -0.7(7) . . . . ?
C332 C333 C334 C337 179.3(4) . . . . ?
C333 C334 C335 C336 0.8(8) . . . . ?
C337 C334 C335 C336 -179.2(5) . . . . ?
C334 C335 C336 C331 -0.4(7) . . . . ?
C332 C331 C336 C335 0.0(5) . . . . ?
C330 C331 C336 C335 -179.8(3) . . . . ?
C333 C334 C337 C338 -97.5(10) . . . . ?
C335 C334 C337 C338 82.5(10) . . . . ?
Eu1 O41 C410 C41 25.1(15) . . . . ?
Eu1 O41 C410 C41" -169.0(6) . . . . ?
Eu1 O41 C410 C411 -140.5(5) . . . . ?
C420 C41 C410 O41 11.1(17) . . . . ?
C430 C41 C410 O41 -152.4(11) . . . . ?
C40* C41 C410 O41 -171.4(10) . . . . ?
C420 C41 C410 C41" -155.3(9) . . . . ?
C430 C41 C410 C41" 41.3(15) . . . . ?
C420 C41 C410 C411 176.0(8) . . . . ?
C40* C41 C410 C411 -6.4(14) . . . . ?
O41 C410 C411 C416 -137.8(8) . . . . ?
C41 C410 C411 C416 55.4(9) . . . . ?
O41 C410 C411 C412 42.1(8) . . . . ?
C41 C410 C411 C412 -124.6(9) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C410 C411 C412 C413 -179.96(9) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C412 C413 C414 C417 -179.9(4) . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C417 C414 C415 C416 179.9(4) . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
C410 C411 C416 C415 179.97(8) . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C415 C414 C417 C418 28(2) . . . . ?
C413 C414 C417 C418 -153(2) . . . . ?
O41 C410 C41" C42" 56.0(10) . . . . ?
C41 C410 C41" C42" -136.6(10) . . . . ?
O41 C410 C41" C46" -124.0(10) . . . . ?
C41 C410 C41" C46" 43.4(10) . . . . ?
C46" C41" C42" C43" 0.0 . . . . ?
C410 C41" C42" C43" 179.99(8) . . . . ?
C41" C42" C43" C44" 0.0 . . . . ?
C42" C43" C44" C45" 0.0 . . . . ?
C42" C43" C44" C47" -179.9(3) . . . . ?
C43" C44" C45" C46" 0.0 . . . . ?
C47" C44" C45" C46" 179.9(3) . . . . ?
C44" C45" C46" C41" 0.0 . . . . ?
C42" C41" C46" C45" 0.0 . . . . ?
C410 C41" C46" C45" -179.99(9) . . . . ?
C45" C44" C47" C48" -99(2) . . . . ?
C43" C44" C47" C48" 81(2) . . . . ?
Eu1 O42 C420 C41 -30.4(12) . . . . ?
Cs1 O42 C420 C41 137.1(8) . . . . ?
Eu1 O42 C420 C421 153.8(4) . . . . ?
Cs1 O42 C420 C421 -38.6(9) . . . . ?
Eu1 O42 C420 C41' 125.1(5) . . . . ?
Cs1 O42 C420 C41' -67.4(8) . . . . ?
C410 C41 C420 O42 -8.0(15) . . . . ?
C430 C41 C420 O42 157.0(9) . . . . ?
C40* C41 C420 O42 174.8(10) . . . . ?
C410 C41 C420 C421 167.4(8) . . . . ?
C430 C41 C420 C421 -27.7(14) . . . . ?
C410 C41 C420 C41' -162.5(8) . . . . ?
C40* C41 C420 C41' 20.2(14) . . . . ?
O42 C420 C421 C426 118.9(7) . . . . ?
C41 C420 C421 C426 -56.9(9) . . . . ?
O42 C420 C421 C422 -61.1(7) . . . . ?
C41 C420 C421 C422 123.0(9) . . . . ?
C426 C421 C422 C423 0.0 . . . . ?
C420 C421 C422 C423 -179.99(8) . . . . ?
C421 C422 C423 C424 0.0 . . . . ?
C422 C423 C424 C425 0.0 . . . . ?
C422 C423 C424 C427 180.0(3) . . . . ?
C423 C424 C425 C426 0.0 . . . . ?
C427 C424 C425 C426 -180.0(3) . . . . ?
C422 C421 C426 C425 0.0 . . . . ?
C420 C421 C426 C425 179.97(9) . . . . ?
C424 C425 C426 C421 0.0 . . . . ?
C425 C424 C427 C428 101(2) . . . . ?
C423 C424 C427 C428 -79(2) . . . . ?
O42 C420 C41' C46' 60.0(7) . . . . ?
C41 C420 C41' C46' -142.7(8) . . . . ?
O42 C420 C41' C42' -120.0(7) . . . . ?
C41 C420 C41' C42' 37.2(8) . . . . ?
C46' C41' C42' C43' 0.0 . . . . ?
C420 C41' C42' C43' -179.96(9) . . . . ?
C41' C42' C43' C44' 0.0 . . . . ?
C42' C43' C44' C45' 0.0 . . . . ?
C42' C43' C44' C47' -179.5(4) . . . . ?
C43' C44' C45' C46' 0.0 . . . . ?
C47' C44' C45' C46' 179.5(4) . . . . ?
C44' C45' C46' C41' 0.0 . . . . ?
C42' C41' C46' C45' 0.0 . . . . ?
C420 C41' C46' C45' 179.96(7) . . . . ?
C45' C44' C47' C48' -94(2) . . . . ?
C43' C44' C47' C48' 85(2) . . . . ?
C420 C41 C430 O43 75.4(15) . . . . ?
C410 C41 C430 O43 -120.2(13) . . . . ?
C420 C41 C430 C431 -121.6(10) . . . . ?
C410 C41 C430 C431 42.8(17) . . . . ?
O43 C430 C431 C432 -163.1(11) . . . . ?
C41 C430 C431 C432 32.5(11) . . . . ?
O43 C430 C431 C436 16.7(11) . . . . ?
C41 C430 C431 C436 -147.6(11) . . . . ?
C436 C431 C432 C433 0.0(4) . . . . ?
C430 C431 C432 C433 179.9(3) . . . . ?
C431 C432 C433 C434 0.4(7) . . . . ?
C432 C433 C434 C435 -0.6(8) . . . . ?
C432 C433 C434 C437 179.8(5) . . . . ?
C433 C434 C435 C436 0.4(9) . . . . ?
C437 C434 C435 C436 180.0(6) . . . . ?
C434 C435 C436 C431 0.0(9) . . . . ?
C432 C431 C436 C435 -0.2(6) . . . . ?
C430 C431 C436 C435 180.0(5) . . . . ?
C435 C434 C437 C438 177.2(14) . . . . ?
C433 C434 C437 C438 -3.2(15) . . . . ?
C420 C41 C40* O43* 56.2(17) . . . . ?
C410 C41 C40* O43* -121.2(12) . . . . ?
C420 C41 C40* C41* -117.4(10) . . . . ?
C410 C41 C40* C41* 65.1(12) . . . . ?
O43* C40* C41* C42* -157.2(13) . . . . ?
C41 C40* C41* C42* 15.6(9) . . . . ?
O43* C40* C41* C46* 22.7(13) . . . . ?
C41 C40* C41* C46* -164.6(10) . . . . ?
C46* C41* C42* C43* -0.2(4) . . . . ?
C40* C41* C42* C43* 179.7(2) . . . . ?
C41* C42* C43* C44* 0.5(6) . . . . ?
C42* C43* C44* C45* -0.4(8) . . . . ?
C42* C43* C44* C47* 179.4(4) . . . . ?
C43* C44* C45* C46* 0.0(8) . . . . ?
C47* C44* C45* C46* -179.8(5) . . . . ?
C44* C45* C46* C41* 0.3(8) . . . . ?
C42* C41* C46* C45* -0.2(6) . . . . ?
C40* C41* C46* C45* 179.9(4) . . . . ?
C45* C44* C47* C48* 92(2) . . . . ?
C43* C44* C47* C48* -87(2) . . . . ?
Cs1 O1 C1 C2 85.4(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O43 0.85 1.99 2.823(12) 165.3 2_666

_refine_diff_density_max         1.572
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_mxm266la
_database_code_depnum_ccdc_archive 'CCDC 1846437'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT971_mxm266la            
;
PROBLEM: Check Calcd Residual Density  0.78A From     Yb1       4.61 eA-3          
RESPONSE: This could not be modelled as it is too close to the atom.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H114 O12 Yb2'
_chemical_formula_sum            'C114 H114 O12 Yb2'
_chemical_formula_weight         2022.13

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'

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

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

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

_cell_length_a                   17.1570(2)
_cell_length_b                   14.8841(1)
_cell_length_c                   19.6698(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.494(1)
_cell_angle_gamma                90
_cell_volume                     4763.60(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48153
_cell_measurement_theta_min      2.318
_cell_measurement_theta_max      37.398
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0251872
_diffrn_orient_matrix_UB_12      0.0005506
_diffrn_orient_matrix_UB_13      -0.0224608
_diffrn_orient_matrix_UB_21      -0.0011804
_diffrn_orient_matrix_UB_22      -0.0476104
_diffrn_orient_matrix_UB_23      -0.0015010
_diffrn_orient_matrix_UB_31      -0.0355780
_diffrn_orient_matrix_UB_32      0.0019387
_diffrn_orient_matrix_UB_33      -0.0306311

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             2068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.014
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69554
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            161830
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_max         37.672
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24607
_reflns_number_gt                18359
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0405P)²+4.0500P] 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         24607
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 0.38892(2) 0.49089(2) 0.45157(2) 0.02114(3) Uani 1 1 d . . . . .
C10 C 0.50369(13) 0.71535(12) 0.53523(11) 0.0228(3) Uani 1 1 d . . . . .
H10 H 0.4959 0.7746 0.5499 0.027 Uiso 1 1 calc R U . . .
O11 O 0.48371(9) 0.56001(8) 0.54706(8) 0.0225(3) Uani 1 1 d . . . . .
O12 O 0.57189(9) 0.62844(9) 0.47076(8) 0.0248(3) Uani 1 1 d . . . . .
C110 C 0.47477(12) 0.64372(11) 0.56508(10) 0.0209(3) Uani 1 1 d . . . . .
C111 C 0.42978(12) 0.65416(12) 0.61801(11) 0.0218(3) Uani 1 1 d . . . . .
C112 C 0.41443(14) 0.73765(13) 0.64321(11) 0.0263(4) Uani 1 1 d . . . . .
H112 H 0.4339 0.7905 0.6269 0.032 Uiso 1 1 calc R U . . .
C113 C 0.37095(15) 0.74484(15) 0.69201(12) 0.0299(4) Uani 1 1 d . . . . .
C114 C 0.34229(15) 0.66668(16) 0.71475(13) 0.0323(5) Uani 1 1 d . . . . .
H114 H 0.3120 0.6710 0.7476 0.039 Uiso 1 1 calc R U . . .
C115 C 0.35678(14) 0.58207(15) 0.69070(13) 0.0301(4) Uani 1 1 d . . . . .
C116 C 0.40122(14) 0.57666(13) 0.64258(12) 0.0267(4) Uani 1 1 d . . . . .
H116 H 0.4123 0.5195 0.6262 0.032 Uiso 1 1 calc R U . . .
C117 C 0.3544(2) 0.83584(17) 0.71794(16) 0.0443(6) Uani 1 1 d . . . . .
H11A H 0.4063 0.8686 0.7371 0.066 Uiso 1 1 calc R U . . .
H11B H 0.3289 0.8285 0.7557 0.066 Uiso 1 1 calc R U . . .
H11C H 0.3173 0.8696 0.6779 0.066 Uiso 1 1 calc R U . . .
C118 C 0.3236(2) 0.49759(17) 0.71426(17) 0.0431(6) Uani 1 1 d . . . . .
H11D H 0.3073 0.5106 0.7567 0.065 Uiso 1 1 calc R U . . .
H11E H 0.3661 0.4510 0.7259 0.065 Uiso 1 1 calc R U . . .
H11F H 0.2756 0.4764 0.6754 0.065 Uiso 1 1 calc R U . . .
C120 C 0.54502(12) 0.70332(12) 0.48295(11) 0.0219(3) Uani 1 1 d . . . . .
C121 C 0.55931(13) 0.78041(12) 0.44015(11) 0.0231(3) Uani 1 1 d . . . . .
C122 C 0.52236(13) 0.86412(12) 0.43833(11) 0.0255(4) Uani 1 1 d . . . . .
H122 H 0.4860 0.8738 0.4653 0.031 Uiso 1 1 calc R U . . .
C123 C 0.53831(14) 0.93391(13) 0.39728(12) 0.0286(4) Uani 1 1 d . . . . .
C124 C 0.59039(15) 0.91775(15) 0.35702(13) 0.0320(5) Uani 1 1 d . . . . .
H124 H 0.6015 0.9652 0.3291 0.038 Uiso 1 1 calc R U . . .
C125 C 0.62658(15) 0.83457(15) 0.35636(13) 0.0310(4) Uani 1 1 d . . . . .
C126 C 0.61094(14) 0.76631(14) 0.39854(12) 0.0281(4) Uani 1 1 d . . . . .
H126 H 0.6357 0.7091 0.3991 0.034 Uiso 1 1 calc R U . . .
C127 C 0.50234(18) 1.02585(15) 0.39807(15) 0.0372(5) Uani 1 1 d . . . . .
H12A H 0.4572 1.0222 0.4185 0.056 Uiso 1 1 calc R U . . .
H12B H 0.4814 1.0490 0.3490 0.056 Uiso 1 1 calc R U . . .
H12C H 0.5449 1.0663 0.4273 0.056 Uiso 1 1 calc R U . . .
C128 C 0.68002(19) 0.8168(2) 0.30998(16) 0.0457(7) Uani 1 1 d . . . . .
H12D H 0.7287 0.7827 0.3374 0.068 Uiso 1 1 calc R U . . .
H12E H 0.6972 0.8740 0.2946 0.068 Uiso 1 1 calc R U . . .
H12F H 0.6489 0.7820 0.2678 0.068 Uiso 1 1 calc R U . . .
C20 C 0.34887(13) 0.71285(12) 0.36651(11) 0.0237(4) Uani 1 1 d . . . . .
H20 H 0.3429 0.7719 0.3473 0.028 Uiso 1 1 calc R U . . .
O21 O 0.32259(9) 0.61765(9) 0.45282(8) 0.0246(3) Uani 1 1 d . . . . .
O22 O 0.39922(10) 0.56729(9) 0.35919(8) 0.0270(3) Uani 1 1 d . . . . .
C210 C 0.31929(12) 0.69457(12) 0.42392(11) 0.0221(3) Uani 1 1 d . . . . .
C211 C 0.28003(13) 0.76619(12) 0.45555(11) 0.0239(4) Uani 1 1 d . . . . .
C212 C 0.28865(14) 0.85779(13) 0.44386(12) 0.0267(4) Uani 1 1 d . . . . .
H212 H 0.3189 0.8763 0.4134 0.032 Uiso 1 1 calc R U . . .
C213 C 0.25342(15) 0.92228(14) 0.47632(13) 0.0308(4) Uani 1 1 d . . . . .
C214 C 0.20790(16) 0.89371(15) 0.51963(13) 0.0342(5) Uani 1 1 d . . . . .
H214 H 0.1829 0.9373 0.5414 0.041 Uiso 1 1 calc R U . . .
C215 C 0.19805(15) 0.80283(16) 0.53192(13) 0.0332(5) Uani 1 1 d . . . . .
C216 C 0.23531(14) 0.73947(14) 0.49997(12) 0.0283(4) Uani 1 1 d . . . . .
H216 H 0.2301 0.6773 0.5087 0.034 Uiso 1 1 calc R U . . .
C217 C 0.26305(18) 1.02105(15) 0.46375(16) 0.0398(6) Uani 1 1 d . . . . .
H21A H 0.2638 1.0550 0.5066 0.060 Uiso 1 1 calc R U . . .
H21B H 0.2169 1.0414 0.4229 0.060 Uiso 1 1 calc R U . . .
H21C H 0.3147 1.0310 0.4535 0.060 Uiso 1 1 calc R U . . .
C218 C 0.14831(19) 0.7723(2) 0.57875(17) 0.0467(7) Uani 1 1 d . . . . .
H21D H 0.1402 0.8230 0.6076 0.070 Uiso 1 1 calc R U . . .
H21E H 0.1777 0.7241 0.6105 0.070 Uiso 1 1 calc R U . . .
H21F H 0.0948 0.7501 0.5485 0.070 Uiso 1 1 calc R U . . .
C220 C 0.38677(12) 0.64755(12) 0.33646(11) 0.0224(3) Uani 1 1 d . . . . .
C221 C 0.41541(13) 0.66804(13) 0.27390(11) 0.0244(4) Uani 1 1 d . . . . .
C222 C 0.42633(14) 0.75524(14) 0.25298(12) 0.0272(4) Uani 1 1 d . . . . .
H222 H 0.4142 0.8048 0.2784 0.033 Uiso 1 1 calc R U . . .
C223 C 0.45489(14) 0.77062(16) 0.19502(13) 0.0310(4) Uani 1 1 d . . . . .
C224 C 0.47215(15) 0.69757(17) 0.15838(13) 0.0337(5) Uani 1 1 d . . . . .
H224 H 0.4912 0.7079 0.1186 0.040 Uiso 1 1 calc R U . . .
C225 C 0.46233(15) 0.60926(16) 0.17834(13) 0.0320(4) Uani 1 1 d . . . . .
C226 C 0.43432(14) 0.59567(14) 0.23667(12) 0.0279(4) Uani 1 1 d . . . . .
H226 H 0.4279 0.5361 0.2514 0.033 Uiso 1 1 calc R U . . .
C227 C 0.46744(18) 0.86539(18) 0.17317(15) 0.0421(6) Uani 1 1 d . . . . .
H22A H 0.4679 0.8656 0.1235 0.063 Uiso 1 1 calc R U . . .
H22B H 0.5200 0.8885 0.2047 0.063 Uiso 1 1 calc R U . . .
H22C H 0.4226 0.9036 0.1772 0.063 Uiso 1 1 calc R U . . .
C228 C 0.4810(2) 0.5300(2) 0.13786(15) 0.0436(6) Uani 1 1 d . . . . .
H22D H 0.5285 0.5441 0.1223 0.065 Uiso 1 1 calc R U . . .
H22E H 0.4333 0.5174 0.0958 0.065 Uiso 1 1 calc R U . . .
H22F H 0.4934 0.4772 0.1692 0.065 Uiso 1 1 calc R U . . .
C30 C 0.25476(13) 0.29872(13) 0.40461(12) 0.0250(4) Uani 1 1 d . . . . .
H30 H 0.2280 0.2421 0.3998 0.030 Uiso 1 1 calc R U . . .
O31 O 0.34596(9) 0.38847(9) 0.36640(8) 0.0238(3) Uani 1 1 d . . . . .
O32 O 0.27305(9) 0.43946(9) 0.46411(9) 0.0266(3) Uani 1 1 d . . . . .
C310 C 0.30629(13) 0.31581(12) 0.36297(11) 0.0225(3) Uani 1 1 d . . . . .
C311 C 0.31872(13) 0.24811(13) 0.31142(11) 0.0245(4) Uani 1 1 d . . . . .
C312 C 0.29467(14) 0.15807(13) 0.31098(12) 0.0282(4) Uani 1 1 d . . . . .
H312 H 0.2663 0.1389 0.3427 0.034 Uiso 1 1 calc R U . . .
C313 C 0.31197(15) 0.09643(15) 0.26444(13) 0.0322(5) Uani 1 1 d . . . . .
C314 C 0.35216(15) 0.12627(17) 0.21738(13) 0.0361(5) Uani 1 1 d . . . . .
H314 H 0.3633 0.0846 0.1850 0.043 Uiso 1 1 calc R U . . .
C315 C 0.37644(14) 0.21482(17) 0.21626(12) 0.0321(4) Uani 1 1 d . . . . .
C316 C 0.35973(13) 0.27507(15) 0.26401(12) 0.0283(4) Uani 1 1 d . . . . .
H316 H 0.3766 0.3359 0.2643 0.034 Uiso 1 1 calc R U . . .
C317 C 0.2878(2) -0.00101(15) 0.26577(17) 0.0441(7) Uani 1 1 d . . . . .
H31A H 0.2458 -0.0063 0.2897 0.066 Uiso 1 1 calc R U . . .
H31B H 0.3361 -0.0364 0.2919 0.066 Uiso 1 1 calc R U . . .
H31C H 0.2656 -0.0235 0.2165 0.066 Uiso 1 1 calc R U . . .
C318 C 0.42123(17) 0.2470(2) 0.16627(15) 0.0450(6) Uani 1 1 d . . . . .
H31D H 0.3924 0.2991 0.1392 0.067 Uiso 1 1 calc R U . . .
H31E H 0.4230 0.1987 0.1330 0.067 Uiso 1 1 calc R U . . .
H31F H 0.4774 0.2643 0.1941 0.067 Uiso 1 1 calc R U . . .
C320 C 0.24108(12) 0.36148(12) 0.45297(11) 0.0228(3) Uani 1 1 d . . . . .
C321 C 0.18471(13) 0.33951(13) 0.49520(11) 0.0241(4) Uani 1 1 d . . . . .
C322 C 0.16263(14) 0.25213(14) 0.50606(12) 0.0282(4) Uani 1 1 d . . . . .
H322 H 0.1832 0.2034 0.4856 0.034 Uiso 1 1 calc R U . . .
C323 C 0.11067(15) 0.23492(16) 0.54667(13) 0.0335(5) Uani 1 1 d . . . . .
C324 C 0.08064(16) 0.30717(17) 0.57504(14) 0.0371(5) Uani 1 1 d . . . . .
H324 H 0.0446 0.2961 0.6022 0.045 Uiso 1 1 calc R U . . .
C325 C 0.10149(16) 0.39552(16) 0.56510(14) 0.0341(5) Uani 1 1 d . . . . .
C326 C 0.15423(14) 0.41095(14) 0.52543(12) 0.0288(4) Uani 1 1 d . . . . .
H326 H 0.1698 0.4707 0.5188 0.035 Uiso 1 1 calc R U . . .
C327 C 0.0874(2) 0.14029(18) 0.55966(17) 0.0499(7) Uani 1 1 d . . . . .
H32A H 0.1218 0.0977 0.5440 0.075 Uiso 1 1 calc R U . . .
H32B H 0.0295 0.1298 0.5325 0.075 Uiso 1 1 calc R U . . .
H32C H 0.0958 0.1319 0.6109 0.075 Uiso 1 1 calc R U . . .
C328 C 0.0684(2) 0.4727(2) 0.59762(18) 0.0492(7) Uani 1 1 d . . . . .
H32D H 0.0762 0.5291 0.5749 0.074 Uiso 1 1 calc R U . . .
H32E H 0.0978 0.4757 0.6492 0.074 Uiso 1 1 calc R U . . .
H32F H 0.0096 0.4634 0.5899 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O22 2.1976(14) . ?
Yb1 O21 2.2074(13) . ?
Yb1 O31 2.2115(14) . ?
Yb1 O32 2.2158(14) . ?
Yb1 O12 2.2999(14) 3_666 ?
Yb1 O11 2.3007(15) . ?
Yb1 O11 2.3050(14) 3_666 ?
Yb1 C110 3.1745(18) 3_666 ?
Yb1 C320 3.1920(19) . ?
Yb1 C110 3.2004(19) . ?
Yb1 C310 3.2047(19) . ?
Yb1 Yb1 3.69127(19) 3_666 ?
C10 C110 1.383(2) . ?
C10 C120 1.433(3) . ?
C10 H10 0.9500 . ?
O11 C110 1.318(2) . ?
O11 Yb1 2.3050(14) 3_666 ?
O12 C120 1.258(2) . ?
O12 Yb1 2.2998(14) 3_666 ?
C110 C111 1.488(3) . ?
C110 Yb1 3.1744(18) 3_666 ?
C111 C112 1.394(3) . ?
C111 C116 1.398(3) . ?
C112 C113 1.394(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.391(3) . ?
C113 C117 1.505(3) . ?
C114 C115 1.395(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.393(3) . ?
C115 C118 1.513(3) . ?
C116 H116 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C120 C121 1.489(3) . ?
C121 C122 1.393(3) . ?
C121 C126 1.399(3) . ?
C122 C123 1.395(3) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(3) . ?
C123 C127 1.503(3) . ?
C124 C125 1.387(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.391(3) . ?
C125 C128 1.508(3) . ?
C126 H126 0.9500 . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C20 C220 1.400(3) . ?
C20 C210 1.404(3) . ?
C20 H20 0.9500 . ?
O21 C210 1.271(2) . ?
O22 C220 1.270(2) . ?
C210 C211 1.498(3) . ?
C211 C216 1.391(3) . ?
C211 C212 1.398(3) . ?
C212 C213 1.393(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.392(3) . ?
C213 C217 1.509(3) . ?
C214 C215 1.394(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.396(3) . ?
C215 C218 1.510(3) . ?
C216 H216 0.9500 . ?
C217 H21A 0.9800 . ?
C217 H21B 0.9800 . ?
C217 H21C 0.9800 . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
C218 H21F 0.9800 . ?
C220 C221 1.494(3) . ?
C221 C222 1.392(3) . ?
C221 C226 1.397(3) . ?
C222 C223 1.395(3) . ?
C222 H222 0.9500 . ?
C223 C224 1.387(4) . ?
C223 C227 1.510(3) . ?
C224 C225 1.397(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.392(3) . ?
C225 C228 1.513(3) . ?
C226 H226 0.9500 . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 H22C 0.9800 . ?
C228 H22D 0.9800 . ?
C228 H22E 0.9800 . ?
C228 H22F 0.9800 . ?
C30 C320 1.405(3) . ?
C30 C310 1.406(3) . ?
C30 H30 0.9500 . ?
O31 C310 1.268(2) . ?
O32 C320 1.273(2) . ?
C310 C311 1.492(3) . ?
C311 C316 1.394(3) . ?
C311 C312 1.401(3) . ?
C312 C313 1.393(3) . ?
C312 H312 0.9500 . ?
C313 C314 1.391(4) . ?
C313 C317 1.511(3) . ?
C314 C315 1.385(4) . ?
C314 H314 0.9500 . ?
C315 C316 1.392(3) . ?
C315 C318 1.506(4) . ?
C316 H316 0.9500 . ?
C317 H31A 0.9800 . ?
C317 H31B 0.9800 . ?
C317 H31C 0.9800 . ?
C318 H31D 0.9800 . ?
C318 H31E 0.9800 . ?
C318 H31F 0.9800 . ?
C320 C321 1.497(3) . ?
C321 C322 1.390(3) . ?
C321 C326 1.398(3) . ?
C322 C323 1.397(3) . ?
C322 H322 0.9500 . ?
C323 C324 1.384(3) . ?
C323 C327 1.508(3) . ?
C324 C325 1.393(3) . ?
C324 H324 0.9500 . ?
C325 C326 1.389(3) . ?
C325 C328 1.511(3) . ?
C326 H326 0.9500 . ?
C327 H32A 0.9800 . ?
C327 H32B 0.9800 . ?
C327 H32C 0.9800 . ?
C328 H32D 0.9800 . ?
C328 H32E 0.9800 . ?
C328 H32F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O22 Yb1 O21 75.16(5) . . ?
O22 Yb1 O31 79.93(5) . . ?
O21 Yb1 O31 123.27(6) . . ?
O22 Yb1 O32 125.53(6) . . ?
O21 Yb1 O32 79.06(5) . . ?
O31 Yb1 O32 75.58(5) . . ?
O22 Yb1 O12 149.95(5) . 3_666 ?
O21 Yb1 O12 134.09(5) . 3_666 ?
O31 Yb1 O12 85.86(5) . 3_666 ?
O32 Yb1 O12 75.10(5) . 3_666 ?
O22 Yb1 O11 102.84(5) . . ?
O21 Yb1 O11 80.92(5) . . ?
O31 Yb1 O11 154.97(5) . . ?
O32 Yb1 O11 119.37(5) . . ?
O12 Yb1 O11 79.69(5) 3_666 . ?
O22 Yb1 O11 81.67(5) . 3_666 ?
O21 Yb1 O11 140.44(5) . 3_666 ?
O31 Yb1 O11 82.48(5) . 3_666 ?
O32 Yb1 O11 139.98(5) . 3_666 ?
O12 Yb1 O11 70.25(5) 3_666 3_666 ?
O11 Yb1 O11 73.46(5) . 3_666 ?
O22 Yb1 C110 89.21(5) . 3_666 ?
O21 Yb1 C110 160.03(5) . 3_666 ?
O31 Yb1 C110 64.29(5) . 3_666 ?
O32 Yb1 C110 120.65(5) . 3_666 ?
O12 Yb1 C110 60.75(5) 3_666 3_666 ?
O11 Yb1 C110 90.76(5) . 3_666 ?
O11 Yb1 C110 21.09(5) 3_666 3_666 ?
O22 Yb1 C320 126.29(6) . . ?
O21 Yb1 C320 95.85(5) . . ?
O31 Yb1 C320 61.04(5) . . ?
O32 Yb1 C320 17.66(5) . . ?
O12 Yb1 C320 66.04(5) 3_666 . ?
O11 Yb1 C320 128.37(5) . . ?
O11 Yb1 C320 123.68(5) 3_666 . ?
C110 Yb1 C320 103.50(5) 3_666 . ?
O22 Yb1 C110 93.96(5) . . ?
O21 Yb1 C110 60.63(5) . . ?
O31 Yb1 C110 170.93(5) . . ?
O32 Yb1 C110 113.49(5) . . ?
O12 Yb1 C110 96.46(5) 3_666 . ?
O11 Yb1 C110 20.43(5) . . ?
O11 Yb1 C110 90.04(5) 3_666 . ?
C110 Yb1 C110 109.24(4) 3_666 . ?
C320 Yb1 C110 127.88(5) . . ?
O22 Yb1 C310 96.25(5) . . ?
O21 Yb1 C310 124.08(5) . . ?
O31 Yb1 C310 17.03(5) . . ?
O32 Yb1 C310 61.44(5) . . ?
O12 Yb1 C310 73.68(5) 3_666 . ?
O11 Yb1 C310 152.10(5) . . ?
O11 Yb1 C310 89.61(5) 3_666 . ?
C110 Yb1 C310 69.14(5) 3_666 . ?
C320 Yb1 C310 45.44(5) . . ?
C110 Yb1 C310 169.62(5) . . ?
O22 Yb1 Yb1 92.75(4) . 3_666 ?
O21 Yb1 Yb1 112.52(4) . 3_666 ?
O31 Yb1 Yb1 118.89(4) . 3_666 ?
O32 Yb1 Yb1 141.62(4) . 3_666 ?
O12 Yb1 Yb1 71.18(4) 3_666 3_666 ?
O11 Yb1 Yb1 36.77(3) . 3_666 ?
O11 Yb1 Yb1 36.69(3) 3_666 3_666 ?
C110 Yb1 Yb1 54.95(4) 3_666 3_666 ?
C320 Yb1 Yb1 137.15(4) . 3_666 ?
C110 Yb1 Yb1 54.29(3) . 3_666 ?
C310 Yb1 Yb1 123.14(4) . 3_666 ?
C110 C10 C120 122.28(16) . . ?
C110 C10 H10 118.9 . . ?
C120 C10 H10 118.9 . . ?
C110 O11 Yb1 122.00(13) . . ?
C110 O11 Yb1 119.90(12) . 3_666 ?
Yb1 O11 Yb1 106.54(5) . 3_666 ?
C120 O12 Yb1 127.25(13) . 3_666 ?
O11 C110 C10 121.78(17) . . ?
O11 C110 C111 114.68(15) . . ?
C10 C110 C111 123.52(16) . . ?
C10 C110 Yb1 93.87(12) . 3_666 ?
C111 C110 Yb1 134.49(12) . 3_666 ?
C10 C110 Yb1 113.55(13) . . ?
C111 C110 Yb1 109.65(12) . . ?
Yb1 C110 Yb1 70.76(4) 3_666 . ?
C112 C111 C116 119.11(18) . . ?
C112 C111 C110 122.71(16) . . ?
C116 C111 C110 118.18(16) . . ?
C111 C112 C113 121.07(19) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C114 C113 C112 118.56(19) . . ?
C114 C113 C117 121.3(2) . . ?
C112 C113 C117 120.1(2) . . ?
C113 C114 C115 121.8(2) . . ?
C113 C114 H114 119.1 . . ?
C115 C114 H114 119.1 . . ?
C116 C115 C114 118.51(19) . . ?
C116 C115 C118 120.0(2) . . ?
C114 C115 C118 121.4(2) . . ?
C115 C116 C111 120.96(19) . . ?
C115 C116 H116 119.5 . . ?
C111 C116 H116 119.5 . . ?
C113 C117 H11A 109.5 . . ?
C113 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C113 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C115 C118 H11D 109.5 . . ?
C115 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C115 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
O12 C120 C10 122.82(16) . . ?
O12 C120 C121 116.05(17) . . ?
C10 C120 C121 121.13(16) . . ?
C122 C121 C126 119.10(18) . . ?
C122 C121 C120 123.27(18) . . ?
C126 C121 C120 117.61(17) . . ?
C121 C122 C123 120.6(2) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C124 C123 C122 118.72(19) . . ?
C124 C123 C127 120.23(19) . . ?
C122 C123 C127 121.0(2) . . ?
C125 C124 C123 122.03(19) . . ?
C125 C124 H124 119.0 . . ?
C123 C124 H124 119.0 . . ?
C124 C125 C126 118.3(2) . . ?
C124 C125 C128 121.5(2) . . ?
C126 C125 C128 120.1(2) . . ?
C125 C126 C121 121.14(19) . . ?
C125 C126 H126 119.4 . . ?
C121 C126 H126 119.4 . . ?
C123 C127 H12A 109.5 . . ?
C123 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C123 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C125 C128 H12D 109.5 . . ?
C125 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C125 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C220 C20 C210 122.68(16) . . ?
C220 C20 H20 118.7 . . ?
C210 C20 H20 118.7 . . ?
C210 O21 Yb1 135.62(13) . . ?
C220 O22 Yb1 136.83(13) . . ?
O21 C210 C20 123.91(17) . . ?
O21 C210 C211 114.68(17) . . ?
C20 C210 C211 121.41(16) . . ?
C216 C211 C212 119.35(18) . . ?
C216 C211 C210 117.88(17) . . ?
C212 C211 C210 122.74(18) . . ?
C213 C212 C211 120.8(2) . . ?
C213 C212 H212 119.6 . . ?
C211 C212 H212 119.6 . . ?
C214 C213 C212 118.6(2) . . ?
C214 C213 C217 120.7(2) . . ?
C212 C213 C217 120.7(2) . . ?
C213 C214 C215 121.7(2) . . ?
C213 C214 H214 119.2 . . ?
C215 C214 H214 119.2 . . ?
C214 C215 C216 118.7(2) . . ?
C214 C215 C218 121.4(2) . . ?
C216 C215 C218 120.0(2) . . ?
C211 C216 C215 120.8(2) . . ?
C211 C216 H216 119.6 . . ?
C215 C216 H216 119.6 . . ?
C213 C217 H21A 109.5 . . ?
C213 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
C213 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
C215 C218 H21D 109.5 . . ?
C215 C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
C215 C218 H21F 109.5 . . ?
H21D C218 H21F 109.5 . . ?
H21E C218 H21F 109.5 . . ?
O22 C220 C20 123.58(17) . . ?
O22 C220 C221 114.81(17) . . ?
C20 C220 C221 121.61(16) . . ?
C222 C221 C226 119.25(19) . . ?
C222 C221 C220 122.95(18) . . ?
C226 C221 C220 117.77(17) . . ?
C221 C222 C223 120.6(2) . . ?
C221 C222 H222 119.7 . . ?
C223 C222 H222 119.7 . . ?
C224 C223 C222 119.0(2) . . ?
C224 C223 C227 120.7(2) . . ?
C222 C223 C227 120.3(2) . . ?
C223 C224 C225 121.8(2) . . ?
C223 C224 H224 119.1 . . ?
C225 C224 H224 119.1 . . ?
C226 C225 C224 118.2(2) . . ?
C226 C225 C228 120.4(2) . . ?
C224 C225 C228 121.4(2) . . ?
C225 C226 C221 121.2(2) . . ?
C225 C226 H226 119.4 . . ?
C221 C226 H226 119.4 . . ?
C223 C227 H22A 109.5 . . ?
C223 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C223 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
C225 C228 H22D 109.5 . . ?
C225 C228 H22E 109.5 . . ?
H22D C228 H22E 109.5 . . ?
C225 C228 H22F 109.5 . . ?
H22D C228 H22F 109.5 . . ?
H22E C228 H22F 109.5 . . ?
C320 C30 C310 123.03(17) . . ?
C320 C30 H30 118.5 . . ?
C310 C30 H30 118.5 . . ?
C310 O31 Yb1 132.26(13) . . ?
C320 O32 Yb1 130.45(12) . . ?
O31 C310 C30 123.32(18) . . ?
O31 C310 C311 114.97(17) . . ?
C30 C310 C311 121.70(17) . . ?
C30 C310 Yb1 94.69(12) . . ?
C311 C310 Yb1 141.71(13) . . ?
C316 C311 C312 118.77(19) . . ?
C316 C311 C310 118.14(18) . . ?
C312 C311 C310 123.02(18) . . ?
C313 C312 C311 120.7(2) . . ?
C313 C312 H312 119.7 . . ?
C311 C312 H312 119.7 . . ?
C314 C313 C312 118.7(2) . . ?
C314 C313 C317 121.0(2) . . ?
C312 C313 C317 120.3(2) . . ?
C315 C314 C313 122.0(2) . . ?
C315 C314 H314 119.0 . . ?
C313 C314 H314 119.0 . . ?
C314 C315 C316 118.4(2) . . ?
C314 C315 C318 122.1(2) . . ?
C316 C315 C318 119.5(2) . . ?
C315 C316 C311 121.4(2) . . ?
C315 C316 H316 119.3 . . ?
C311 C316 H316 119.3 . . ?
C313 C317 H31A 109.5 . . ?
C313 C317 H31B 109.5 . . ?
H31A C317 H31B 109.5 . . ?
C313 C317 H31C 109.5 . . ?
H31A C317 H31C 109.5 . . ?
H31B C317 H31C 109.5 . . ?
C315 C318 H31D 109.5 . . ?
C315 C318 H31E 109.5 . . ?
H31D C318 H31E 109.5 . . ?
C315 C318 H31F 109.5 . . ?
H31D C318 H31F 109.5 . . ?
H31E C318 H31F 109.5 . . ?
O32 C320 C30 124.57(18) . . ?
O32 C320 C321 114.99(17) . . ?
C30 C320 C321 120.43(17) . . ?
C30 C320 Yb1 95.25(12) . . ?
C321 C320 Yb1 142.32(13) . . ?
C322 C321 C326 119.30(18) . . ?
C322 C321 C320 123.02(17) . . ?
C326 C321 C320 117.68(17) . . ?
C321 C322 C323 120.94(19) . . ?
C321 C322 H322 119.5 . . ?
C323 C322 H322 119.5 . . ?
C324 C323 C322 118.3(2) . . ?
C324 C323 C327 120.3(2) . . ?
C322 C323 C327 121.3(2) . . ?
C323 C324 C325 122.1(2) . . ?
C323 C324 H324 118.9 . . ?
C325 C324 H324 118.9 . . ?
C326 C325 C324 118.5(2) . . ?
C326 C325 C328 120.8(2) . . ?
C324 C325 C328 120.7(2) . . ?
C325 C326 C321 120.76(19) . . ?
C325 C326 H326 119.6 . . ?
C321 C326 H326 119.6 . . ?
C323 C327 H32A 109.5 . . ?
C323 C327 H32B 109.5 . . ?
H32A C327 H32B 109.5 . . ?
C323 C327 H32C 109.5 . . ?
H32A C327 H32C 109.5 . . ?
H32B C327 H32C 109.5 . . ?
C325 C328 H32D 109.5 . . ?
C325 C328 H32E 109.5 . . ?
H32D C328 H32E 109.5 . . ?
C325 C328 H32F 109.5 . . ?
H32D C328 H32F 109.5 . . ?
H32E C328 H32F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O11 C110 C10 -88.0(2) . . . . ?
Yb1 O11 C110 C10 50.3(2) 3_666 . . . ?
Yb1 O11 C110 C111 90.55(18) . . . . ?
Yb1 O11 C110 C111 -131.15(14) 3_666 . . . ?
Yb1 O11 C110 Yb1 -138.30(17) . . . 3_666 ?
Yb1 O11 C110 Yb1 138.30(17) 3_666 . . . ?
C120 C10 C110 O11 0.1(3) . . . . ?
C120 C10 C110 C111 -178.37(19) . . . . ?
C120 C10 C110 Yb1 29.1(2) . . . 3_666 ?
C120 C10 C110 Yb1 -41.6(2) . . . . ?
O11 C110 C111 C112 -179.9(2) . . . . ?
C10 C110 C111 C112 -1.4(3) . . . . ?
Yb1 C110 C111 C112 138.46(17) 3_666 . . . ?
Yb1 C110 C111 C112 -139.56(18) . . . . ?
O11 C110 C111 C116 -0.6(3) . . . . ?
C10 C110 C111 C116 177.9(2) . . . . ?
Yb1 C110 C111 C116 -42.2(3) 3_666 . . . ?
Yb1 C110 C111 C116 39.7(2) . . . . ?
C116 C111 C112 C113 -0.3(3) . . . . ?
C110 C111 C112 C113 179.0(2) . . . . ?
C111 C112 C113 C114 -0.6(4) . . . . ?
C111 C112 C113 C117 -179.4(2) . . . . ?
C112 C113 C114 C115 0.8(4) . . . . ?
C117 C113 C114 C115 179.6(3) . . . . ?
C113 C114 C115 C116 0.0(4) . . . . ?
C113 C114 C115 C118 -178.4(3) . . . . ?
C114 C115 C116 C111 -0.9(4) . . . . ?
C118 C115 C116 C111 177.5(2) . . . . ?
C112 C111 C116 C115 1.0(3) . . . . ?
C110 C111 C116 C115 -178.3(2) . . . . ?
Yb1 O12 C120 C10 -26.0(3) 3_666 . . . ?
Yb1 O12 C120 C121 153.35(14) 3_666 . . . ?
C110 C10 C120 O12 -14.1(3) . . . . ?
C110 C10 C120 C121 166.5(2) . . . . ?
O12 C120 C121 C122 169.2(2) . . . . ?
C10 C120 C121 C122 -11.4(3) . . . . ?
O12 C120 C121 C126 -9.1(3) . . . . ?
C10 C120 C121 C126 170.3(2) . . . . ?
C126 C121 C122 C123 -1.8(3) . . . . ?
C120 C121 C122 C123 179.9(2) . . . . ?
C121 C122 C123 C124 1.4(3) . . . . ?
C121 C122 C123 C127 -176.7(2) . . . . ?
C122 C123 C124 C125 0.2(4) . . . . ?
C127 C123 C124 C125 178.2(2) . . . . ?
C123 C124 C125 C126 -1.2(4) . . . . ?
C123 C124 C125 C128 177.3(3) . . . . ?
C124 C125 C126 C121 0.7(4) . . . . ?
C128 C125 C126 C121 -177.8(2) . . . . ?
C122 C121 C126 C125 0.8(3) . . . . ?
C120 C121 C126 C125 179.2(2) . . . . ?
Yb1 O21 C210 C20 14.8(3) . . . . ?
Yb1 O21 C210 C211 -165.75(14) . . . . ?
C220 C20 C210 O21 -1.4(3) . . . . ?
C220 C20 C210 C211 179.2(2) . . . . ?
O21 C210 C211 C216 -14.4(3) . . . . ?
C20 C210 C211 C216 165.1(2) . . . . ?
O21 C210 C211 C212 163.7(2) . . . . ?
C20 C210 C211 C212 -16.8(3) . . . . ?
C216 C211 C212 C213 0.3(3) . . . . ?
C210 C211 C212 C213 -177.8(2) . . . . ?
C211 C212 C213 C214 -1.3(3) . . . . ?
C211 C212 C213 C217 179.8(2) . . . . ?
C212 C213 C214 C215 1.0(4) . . . . ?
C217 C213 C214 C215 179.9(2) . . . . ?
C213 C214 C215 C216 0.3(4) . . . . ?
C213 C214 C215 C218 -179.8(3) . . . . ?
C212 C211 C216 C215 1.0(3) . . . . ?
C210 C211 C216 C215 179.2(2) . . . . ?
C214 C215 C216 C211 -1.3(4) . . . . ?
C218 C215 C216 C211 178.7(2) . . . . ?
Yb1 O22 C220 C20 -8.8(3) . . . . ?
Yb1 O22 C220 C221 171.56(15) . . . . ?
C210 C20 C220 O22 -1.5(3) . . . . ?
C210 C20 C220 C221 178.09(19) . . . . ?
O22 C220 C221 C222 -163.3(2) . . . . ?
C20 C220 C221 C222 17.0(3) . . . . ?
O22 C220 C221 C226 14.6(3) . . . . ?
C20 C220 C221 C226 -165.1(2) . . . . ?
C226 C221 C222 C223 0.7(3) . . . . ?
C220 C221 C222 C223 178.6(2) . . . . ?
C221 C222 C223 C224 0.1(4) . . . . ?
C221 C222 C223 C227 -179.3(2) . . . . ?
C222 C223 C224 C225 -0.5(4) . . . . ?
C227 C223 C224 C225 178.9(2) . . . . ?
C223 C224 C225 C226 0.1(4) . . . . ?
C223 C224 C225 C228 179.8(3) . . . . ?
C224 C225 C226 C221 0.8(4) . . . . ?
C228 C225 C226 C221 -178.9(2) . . . . ?
C222 C221 C226 C225 -1.2(3) . . . . ?
C220 C221 C226 C225 -179.2(2) . . . . ?
Yb1 O31 C310 C30 23.8(3) . . . . ?
Yb1 O31 C310 C311 -155.68(14) . . . . ?
C320 C30 C310 O31 1.4(3) . . . . ?
C320 C30 C310 C311 -179.2(2) . . . . ?
C320 C30 C310 Yb1 13.3(2) . . . . ?
O31 C310 C311 C316 -10.7(3) . . . . ?
C30 C310 C311 C316 169.8(2) . . . . ?
Yb1 C310 C311 C316 -30.6(3) . . . . ?
O31 C310 C311 C312 166.1(2) . . . . ?
C30 C310 C311 C312 -13.4(3) . . . . ?
Yb1 C310 C311 C312 146.22(18) . . . . ?
C316 C311 C312 C313 0.5(3) . . . . ?
C310 C311 C312 C313 -176.3(2) . . . . ?
C311 C312 C313 C314 -1.3(3) . . . . ?
C311 C312 C313 C317 178.4(2) . . . . ?
C312 C313 C314 C315 1.0(4) . . . . ?
C317 C313 C314 C315 -178.6(2) . . . . ?
C313 C314 C315 C316 0.0(4) . . . . ?
C313 C314 C315 C318 178.9(2) . . . . ?
C314 C315 C316 C311 -0.8(3) . . . . ?
C318 C315 C316 C311 -179.7(2) . . . . ?
C312 C311 C316 C315 0.5(3) . . . . ?
C310 C311 C316 C315 177.5(2) . . . . ?
Yb1 O32 C320 C30 -26.2(3) . . . . ?
Yb1 O32 C320 C321 154.64(14) . . . . ?
C310 C30 C320 O32 0.2(4) . . . . ?
C310 C30 C320 C321 179.3(2) . . . . ?
C310 C30 C320 Yb1 -13.3(2) . . . . ?
O32 C320 C321 C322 -161.4(2) . . . . ?
C30 C320 C321 C322 19.4(3) . . . . ?
Yb1 C320 C321 C322 -139.67(19) . . . . ?
O32 C320 C321 C326 17.8(3) . . . . ?
C30 C320 C321 C326 -161.4(2) . . . . ?
Yb1 C320 C321 C326 39.6(3) . . . . ?
C326 C321 C322 C323 -0.1(4) . . . . ?
C320 C321 C322 C323 179.2(2) . . . . ?
C321 C322 C323 C324 0.9(4) . . . . ?
C321 C322 C323 C327 -179.1(3) . . . . ?
C322 C323 C324 C325 -0.9(4) . . . . ?
C327 C323 C324 C325 179.1(3) . . . . ?
C323 C324 C325 C326 -0.1(4) . . . . ?
C323 C324 C325 C328 -179.3(3) . . . . ?
C324 C325 C326 C321 1.0(4) . . . . ?
C328 C325 C326 C321 -179.8(3) . . . . ?
C322 C321 C326 C325 -0.9(4) . . . . ?
C320 C321 C326 C325 179.8(2) . . . . ?

_refine_diff_density_max         5.012
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.133

