# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Eu-TPTB
_database_code_depnum_ccdc_archive 'CCDC 2190182'
loop_
_audit_author_name
_audit_author_address
'Yuan-Hui zhong'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H48 Eu2 O15'
_chemical_formula_sum            'C78 H48 Eu2 O15'
_chemical_formula_weight         1529.08
_chemical_melting_point          ?
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'
Eu Eu -8.9294 11.1857 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   79.5824(12)
_cell_length_b                   79.5824(12)
_cell_length_c                   10.3300(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     56658(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    17247
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      62.8130
_cell_measurement_theta_min      2.9030
_shelx_estimated_absorpt_T_max   0.627
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    7.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.807
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13716
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       90
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -92
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            49483
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        63.473
_diffrn_reflns_theta_max         63.473
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12772
_reflns_number_total             19640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.205
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         19640
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
3.a Rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C24(H24), C25(H25), C28(H28), C29(H29),
  C30(H30), C34(H34), C35(H35), C38(H38), C39(H39), C42(H42), C43(H43),
 C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C54(H54), C55(H55), C56(H56),
  C59(H59), C60(H60), C63(H63), C64(H64), C67(H67), C68(H68), C69(H69),
 C73(H73), C74(H74), C77(H77), C78(H78)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.57228(2) 0.70789(2) 0.23448(4) 0.07624(15) Uani 1 1 d . . . . .
Eu2 Eu 0.60298(2) 0.50754(2) 0.32838(4) 0.07322(15) Uani 1 1 d . . . . .
O1 O 0.58022(9) 0.73970(7) 0.2668(6) 0.1201(19) Uani 1 1 d . . . . .
O2 O 0.56917(8) 0.74223(6) 0.4578(6) 0.0964(14) Uani 1 1 d . . . . .
O3 O 0.54509(7) 0.88769(7) 0.2059(4) 0.0866(12) Uani 1 1 d . . . . .
O4 O 0.56575(6) 0.91651(6) 0.1248(4) 0.0818(12) Uani 1 1 d . . . . .
O5 O 0.74137(6) 0.93426(6) 0.8275(4) 0.0839(12) Uani 1 1 d . . . . .
O6 O 0.74729(7) 0.94729(6) 0.6344(4) 0.0900(13) Uani 1 1 d . . . . .
O7 O 0.55281(7) 0.69331(6) 0.4078(6) 0.1055(16) Uani 1 1 d . . . . .
O8 O 0.55260(8) 0.69647(7) 0.6219(5) 0.1100(16) Uani 1 1 d . U . . .
O9 O 0.42722(6) 0.51865(6) 0.5867(4) 0.0859(12) Uani 1 1 d . . . . .
O10 O 0.42971(5) 0.49543(5) 0.6876(4) 0.0693(10) Uani 1 1 d . . . . .
O11 O 0.61471(5) 0.54905(6) 0.0271(4) 0.0774(11) Uani 1 1 d . . . . .
O12 O 0.61001(6) 0.53514(6) 0.2188(4) 0.0815(12) Uani 1 1 d . . . . .
O13 O 0.54279(11) 0.70663(11) 0.1615(8) 0.168(3) Uani 1 1 d . . . . .
H13A H 0.544328 0.718813 0.130109 0.251 Uiso 1 1 d R U . . .
H13B H 0.533338 0.703902 0.229106 0.251 Uiso 1 1 d R U . . .
O14 O 0.61677(12) 0.50149(14) 0.5236(7) 0.177(3) Uani 1 1 d . . . . .
H14A H 0.629944 0.513045 0.559832 0.266 Uiso 1 1 d R U . . .
H14B H 0.621674 0.491495 0.515843 0.266 Uiso 1 1 d R U . . .
O15 O 0.60904(9) 0.48038(9) 0.3061(8) 0.159(3) Uani 1 1 d . U . . .
H15A H 0.609358 0.472980 0.367274 0.238 Uiso 1 1 d R U . . .
H15B H 0.611385 0.475935 0.235219 0.238 Uiso 1 1 d R U . . .
C1 C 0.57820(12) 0.74936(11) 0.3533(9) 0.094(2) Uani 1 1 d . . . . .
C2 C 0.58624(10) 0.77082(9) 0.3273(7) 0.0777(17) Uani 1 1 d . . . . .
C3 C 0.58427(9) 0.78202(8) 0.4208(6) 0.0744(16) Uani 1 1 d . . . . .
H3 H 0.577820 0.776335 0.499825 0.089 Uiso 1 1 calc R U . . .
C4 C 0.59178(10) 0.80166(9) 0.3986(6) 0.0777(17) Uani 1 1 d . . . . .
H4 H 0.590627 0.809414 0.464045 0.093 Uiso 1 1 calc R U . . .
C5 C 0.60102(9) 0.81034(8) 0.2823(5) 0.0674(15) Uani 1 1 d . . . . .
C6 C 0.60315(10) 0.79869(9) 0.1918(6) 0.0751(16) Uani 1 1 d . . . . .
H6 H 0.609598 0.804314 0.112630 0.090 Uiso 1 1 calc R U . . .
C7 C 0.59617(11) 0.77903(10) 0.2130(6) 0.0841(19) Uani 1 1 d . . . . .
H7 H 0.598159 0.771398 0.150806 0.101 Uiso 1 1 calc R U . . .
C8 C 0.60709(8) 0.83112(8) 0.2524(5) 0.0624(14) Uani 1 1 d . . . . .
C9 C 0.59613(9) 0.83273(9) 0.1537(5) 0.0726(16) Uani 1 1 d . . . . .
H9 H 0.586222 0.821377 0.113017 0.087 Uiso 1 1 calc R U . . .
C10 C 0.59967(9) 0.85119(9) 0.1135(5) 0.0703(16) Uani 1 1 d . . . . .
H10 H 0.593398 0.852545 0.039303 0.084 Uiso 1 1 calc R U . . .
C11 C 0.61222(9) 0.86693(9) 0.1835(5) 0.0675(15) Uani 1 1 d . . . . .
H11 H 0.614500 0.879339 0.157238 0.081 Uiso 1 1 calc R U . . .
C12 C 0.62196(8) 0.86570(8) 0.2925(5) 0.0579(13) Uani 1 1 d . . . . .
C13 C 0.62151(8) 0.84802(8) 0.3174(5) 0.0605(13) Uani 1 1 d . . . . .
C14 C 0.63714(8) 0.84872(8) 0.3995(5) 0.0600(14) Uani 1 1 d . . . . .
C15 C 0.64002(9) 0.83240(8) 0.4033(5) 0.0682(15) Uani 1 1 d . . . . .
H15 H 0.630968 0.820582 0.362559 0.082 Uiso 1 1 calc R U . . .
C16 C 0.65607(9) 0.83382(9) 0.4665(6) 0.0722(16) Uani 1 1 d . . . . .
H16 H 0.657731 0.822816 0.471405 0.087 Uiso 1 1 calc R U . . .
C17 C 0.66946(9) 0.85088(9) 0.5215(6) 0.0740(16) Uani 1 1 d . . . . .
H17 H 0.680563 0.851669 0.561932 0.089 Uiso 1 1 calc R U . . .
C18 C 0.66726(8) 0.86734(8) 0.5200(5) 0.0624(14) Uani 1 1 d . . . . .
C19 C 0.68415(8) 0.88517(8) 0.5720(5) 0.0625(14) Uani 1 1 d . . . . .
C20 C 0.69067(9) 0.88570(9) 0.6983(6) 0.0679(15) Uani 1 1 d . . . . .
H20 H 0.683617 0.874848 0.753626 0.082 Uiso 1 1 calc R U . . .
C21 C 0.70725(9) 0.90179(9) 0.7442(6) 0.0685(15) Uani 1 1 d . . . . .
H21 H 0.711280 0.901903 0.830880 0.082 Uiso 1 1 calc R U . . .
C22 C 0.71798(9) 0.91765(8) 0.6660(5) 0.0642(14) Uani 1 1 d . . . . .
C23 C 0.73679(9) 0.93393(9) 0.7127(5) 0.0663(15) Uani 1 1 d . . . . .
C24 C 0.71152(10) 0.91723(9) 0.5407(6) 0.0741(16) Uani 1 1 d . . . . .
H24 H 0.718751 0.928081 0.485697 0.089 Uiso 1 1 calc R U . . .
C25 C 0.69464(9) 0.90125(9) 0.4932(6) 0.0710(15) Uani 1 1 d . . . . .
H25 H 0.690357 0.901393 0.407587 0.085 Uiso 1 1 calc R U . . .
C26 C 0.65056(8) 0.86602(8) 0.4618(5) 0.0618(14) Uani 1 1 d . . . . .
C27 C 0.64605(8) 0.88202(8) 0.4703(5) 0.0616(14) Uani 1 1 d . . . . .
C28 C 0.65396(9) 0.89602(9) 0.5660(6) 0.0723(16) Uani 1 1 d . . . . .
H28 H 0.662475 0.895407 0.627865 0.087 Uiso 1 1 calc R U . . .
C29 C 0.64985(9) 0.91055(9) 0.5734(6) 0.0749(16) Uani 1 1 d . . . . .
H29 H 0.655963 0.920390 0.637132 0.090 Uiso 1 1 calc R U . . .
C30 C 0.63693(9) 0.91105(9) 0.4894(6) 0.0751(16) Uani 1 1 d . . . . .
H30 H 0.634335 0.921447 0.495207 0.090 Uiso 1 1 calc R U . . .
C31 C 0.62740(8) 0.89691(8) 0.3955(6) 0.0660(15) Uani 1 1 d . . . . .
C32 C 0.63227(9) 0.88203(8) 0.3834(5) 0.0633(14) Uani 1 1 d . . . . .
C33 C 0.61088(9) 0.89701(8) 0.3298(5) 0.0667(15) Uani 1 1 d . . . . .
C34 C 0.61377(9) 0.91332(9) 0.2592(6) 0.0770(17) Uani 1 1 d . . . . .
H34 H 0.626531 0.923817 0.244942 0.092 Uiso 1 1 calc R U . . .
C35 C 0.59774(10) 0.91405(9) 0.2097(6) 0.0777(17) Uani 1 1 d . . . . .
H35 H 0.599882 0.925040 0.160552 0.093 Uiso 1 1 calc R U . . .
C36 C 0.57929(9) 0.89958(8) 0.2299(6) 0.0669(15) Uani 1 1 d . . . . .
C37 C 0.56206(10) 0.90123(11) 0.1847(6) 0.0772(17) Uani 1 1 d . . . . .
C38 C 0.57640(9) 0.88296(9) 0.2989(5) 0.0690(15) Uani 1 1 d . . . . .
H38 H 0.563618 0.872469 0.312708 0.083 Uiso 1 1 calc R U . . .
C39 C 0.59205(9) 0.88196(9) 0.3458(5) 0.0695(15) Uani 1 1 d . . . . .
H39 H 0.589858 0.870613 0.390553 0.083 Uiso 1 1 calc R U . . .
C40 C 0.55215(11) 0.68732(10) 0.5203(9) 0.095(2) Uani 1 1 d . . . . .
C41 C 0.54918(10) 0.66717(8) 0.5396(7) 0.0789(18) Uani 1 1 d . . . . .
C42 C 0.55131(11) 0.66134(9) 0.6589(7) 0.101(2) Uani 1 1 d . . . . .
H42 H 0.554738 0.669993 0.730114 0.121 Uiso 1 1 calc R U . . .
C43 C 0.54845(12) 0.64244(9) 0.6783(6) 0.098(2) Uani 1 1 d . . . . .
H43 H 0.550567 0.638612 0.761031 0.118 Uiso 1 1 calc R U . . .
C44 C 0.54257(9) 0.62972(7) 0.5756(5) 0.0688(15) Uani 1 1 d . . . . .
C45 C 0.54119(8) 0.63590(8) 0.4535(6) 0.0703(15) Uani 1 1 d . . . . .
H45 H 0.538099 0.627417 0.381549 0.084 Uiso 1 1 calc R U . . .
C46 C 0.54438(9) 0.65479(8) 0.4356(6) 0.0772(17) Uani 1 1 d . . . . .
H46 H 0.543207 0.659004 0.351774 0.093 Uiso 1 1 calc R U . . .
C47 C 0.53601(8) 0.60878(7) 0.6014(5) 0.0635(14) Uani 1 1 d . . . . .
C48 C 0.52174(8) 0.60091(8) 0.6960(5) 0.0683(15) Uani 1 1 d . . . . .
H48 H 0.517659 0.608886 0.738029 0.082 Uiso 1 1 calc R U . . .
C49 C 0.51335(8) 0.58140(8) 0.7299(5) 0.0695(16) Uani 1 1 d . . . . .
H49 H 0.505079 0.576529 0.803286 0.083 Uiso 1 1 calc R U . . .
C50 C 0.51707(8) 0.56946(8) 0.6578(5) 0.0643(14) Uani 1 1 d . . . . .
H50 H 0.510764 0.556011 0.677641 0.077 Uiso 1 1 calc R U . . .
C51 C 0.53024(8) 0.57680(7) 0.5530(5) 0.0617(14) Uani 1 1 d . . . . .
C52 C 0.54166(8) 0.59683(7) 0.5363(5) 0.0614(14) Uani 1 1 d . . . . .
C53 C 0.55998(8) 0.60403(8) 0.4633(5) 0.0676(15) Uani 1 1 d . . . . .
C54 C 0.57477(9) 0.62356(8) 0.4760(6) 0.0785(17) Uani 1 1 d . . . . .
H54 H 0.572161 0.632295 0.522557 0.094 Uiso 1 1 calc R U . . .
C55 C 0.59277(10) 0.63027(9) 0.4231(7) 0.088(2) Uani 1 1 d . . . . .
H55 H 0.602258 0.643615 0.430428 0.106 Uiso 1 1 calc R U . . .
C56 C 0.59727(9) 0.61767(9) 0.3587(7) 0.0847(19) Uani 1 1 d . . . . .
H56 H 0.609767 0.622366 0.321723 0.102 Uiso 1 1 calc R U . . .
C57 C 0.58304(9) 0.59778(8) 0.3486(6) 0.0712(16) Uani 1 1 d . . . . .
C58 C 0.59015(8) 0.58504(9) 0.2961(6) 0.0720(16) Uani 1 1 d . . . . .
C59 C 0.59666(8) 0.58671(9) 0.1651(6) 0.0745(17) Uani 1 1 d . . . . .
H59 H 0.596823 0.596441 0.110946 0.089 Uiso 1 1 calc R U . . .
C60 C 0.60256(8) 0.57483(9) 0.1169(6) 0.0709(16) Uani 1 1 d . . . . .
H60 H 0.606638 0.576243 0.029151 0.085 Uiso 1 1 calc R U . . .
C61 C 0.60283(7) 0.56048(8) 0.1926(5) 0.0624(14) Uani 1 1 d . . . . .
C62 C 0.60937(8) 0.54708(10) 0.1430(6) 0.0739(17) Uani 1 1 d . . . . .
C63 C 0.59668(8) 0.55906(9) 0.3222(5) 0.0714(16) Uani 1 1 d . . . . .
H63 H 0.596863 0.549501 0.376343 0.086 Uiso 1 1 calc R U . . .
C64 C 0.59041(8) 0.57100(8) 0.3735(6) 0.0668(14) Uani 1 1 d . . . . .
H64 H 0.586318 0.569586 0.461220 0.080 Uiso 1 1 calc R U . . .
C65 C 0.56420(8) 0.59109(7) 0.3989(5) 0.0627(14) Uani 1 1 d . . . . .
C66 C 0.54866(8) 0.57075(8) 0.3814(5) 0.0632(14) Uani 1 1 d . . . . .
C67 C 0.54936(8) 0.55909(8) 0.2815(6) 0.0678(15) Uani 1 1 d . . . . .
H67 H 0.559994 0.564307 0.222946 0.081 Uiso 1 1 calc R U . . .
C68 C 0.53469(9) 0.54016(8) 0.2684(6) 0.0728(16) Uani 1 1 d . . . . .
H68 H 0.535767 0.532061 0.205257 0.087 Uiso 1 1 calc R U . . .
C69 C 0.51840(9) 0.53281(8) 0.3462(6) 0.0727(16) Uani 1 1 d . . . . .
H69 H 0.508581 0.519595 0.337687 0.087 Uiso 1 1 calc R U . . .
C70 C 0.51618(8) 0.54442(8) 0.4365(5) 0.0650(14) Uani 1 1 d . . . . .
C71 C 0.53177(8) 0.56351(7) 0.4594(5) 0.0590(13) Uani 1 1 d . . . . .
C72 C 0.49622(8) 0.53634(7) 0.4933(5) 0.0596(13) Uani 1 1 d . . . . .
C73 C 0.48587(8) 0.54556(8) 0.4746(5) 0.0682(15) Uani 1 1 d . . . . .
H73 H 0.491963 0.557948 0.434310 0.082 Uiso 1 1 calc R U . . .
C74 C 0.46644(9) 0.53717(8) 0.5135(5) 0.0674(15) Uani 1 1 d . . . . .
H74 H 0.459251 0.543497 0.495744 0.081 Uiso 1 1 calc R U . . .
C75 C 0.45784(8) 0.51961(7) 0.5780(5) 0.0608(14) Uani 1 1 d . . . . .
C76 C 0.43718(9) 0.51088(9) 0.6190(6) 0.0688(15) Uani 1 1 d . . . . .
C77 C 0.46827(8) 0.51086(8) 0.5983(5) 0.0671(15) Uani 1 1 d . . . . .
H77 H 0.462350 0.498892 0.643962 0.081 Uiso 1 1 calc R U . . .
C78 C 0.48720(8) 0.51831(7) 0.5564(5) 0.0686(15) Uani 1 1 d . . . . .
H78 H 0.493916 0.511391 0.569977 0.082 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 O1 2.306(5) . ?
Eu1 O3 2.469(4) 14_455 ?
Eu1 O4 2.460(4) 14_455 ?
Eu1 O6 2.323(4) 16_665 ?
Eu1 O7 2.270(6) . ?
Eu1 O11 2.387(4) 6_565 ?
Eu1 O13 2.419(6) . ?
Eu1 C37 2.802(7) 14_455 ?
Eu2 O2 2.347(5) 8_654 ?
Eu2 O5 2.417(4) 14_456 ?
Eu2 O8 2.375(5) 8_654 ?
Eu2 O9 2.424(4) 10_666 ?
Eu2 O10 2.497(4) 10_666 ?
Eu2 O12 2.278(4) . ?
Eu2 O14 2.456(6) . ?
Eu2 O15 2.449(6) . ?
Eu2 C76 2.823(6) 10_666 ?
O1 C1 1.241(8) . ?
O2 C1 1.263(9) . ?
O3 C37 1.256(7) . ?
O4 C37 1.261(7) . ?
O5 C23 1.237(6) . ?
O6 C23 1.262(7) . ?
O7 C40 1.248(9) . ?
O8 C40 1.267(8) . ?
O9 C76 1.270(7) . ?
O10 C76 1.279(7) . ?
O11 C62 1.254(7) . ?
O12 C62 1.252(7) . ?
O13 H13A 0.9700 . ?
O13 H13B 0.9682 . ?
O14 H14A 1.0587 . ?
O14 H14B 1.0491 . ?
O15 H15A 0.8727 . ?
O15 H15B 0.8732 . ?
C1 C2 1.519(9) . ?
C2 C3 1.375(8) . ?
C2 C7 1.389(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(8) . ?
C5 C6 1.386(7) . ?
C5 C8 1.505(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(7) . ?
C8 C13 1.426(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.413(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.355(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(7) . ?
C12 C13 1.413(7) . ?
C12 C32 1.476(8) . ?
C13 C14 1.484(7) . ?
C14 C15 1.428(7) . ?
C14 C26 1.407(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(7) . ?
C18 C19 1.484(8) . ?
C18 C26 1.414(7) . ?
C19 C20 1.397(8) . ?
C19 C25 1.389(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(8) . ?
C22 C23 1.488(8) . ?
C22 C24 1.387(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.489(7) . ?
C27 C28 1.383(8) . ?
C27 C32 1.417(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.353(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.361(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(8) . ?
C31 C32 1.423(7) . ?
C31 C33 1.483(8) . ?
C33 C34 1.404(8) . ?
C33 C39 1.383(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.355(8) . ?
C36 C37 1.515(9) . ?
C36 C38 1.416(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.513(9) . ?
C41 C42 1.357(9) . ?
C41 C46 1.376(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.418(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(8) . ?
C44 C45 1.378(8) . ?
C44 C47 1.500(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.406(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(8) . ?
C47 C52 1.409(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.352(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.414(8) . ?
C51 C52 1.396(7) . ?
C51 C71 1.482(8) . ?
C52 C53 1.479(8) . ?
C53 C54 1.410(7) . ?
C53 C65 1.400(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.367(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.417(8) . ?
C57 C58 1.488(8) . ?
C57 C65 1.415(8) . ?
C58 C59 1.432(8) . ?
C58 C64 1.383(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.344(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(8) . ?
C61 C62 1.492(9) . ?
C61 C63 1.410(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.476(7) . ?
C66 C67 1.408(8) . ?
C66 C71 1.419(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.376(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.385(8) . ?
C70 C71 1.421(7) . ?
C70 C72 1.503(8) . ?
C72 C73 1.363(8) . ?
C72 C78 1.403(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.403(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.381(7) . ?
C75 C76 1.491(8) . ?
C75 C77 1.340(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.384(8) . ?
C78 H78 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O3 153.55(18) . 14_455 ?
O1 Eu1 O4 148.43(18) . 14_455 ?
O1 Eu1 O6 83.20(19) . 16_665 ?
O1 Eu1 O11 80.81(17) . 6_565 ?
O1 Eu1 O13 79.5(2) . . ?
O1 Eu1 C37 167.6(2) . 14_455 ?
O3 Eu1 C37 26.62(16) 14_455 14_455 ?
O4 Eu1 O3 53.35(14) 14_455 14_455 ?
O4 Eu1 C37 26.74(16) 14_455 14_455 ?
O6 Eu1 O3 85.33(15) 16_665 14_455 ?
O6 Eu1 O4 85.81(16) 16_665 14_455 ?
O6 Eu1 O11 99.83(16) 16_665 6_565 ?
O6 Eu1 O13 89.6(3) 16_665 . ?
O6 Eu1 C37 84.75(17) 16_665 14_455 ?
O7 Eu1 O1 100.9(2) . . ?
O7 Eu1 O3 86.08(17) . 14_455 ?
O7 Eu1 O4 96.06(16) . 14_455 ?
O7 Eu1 O6 167.7(2) . 16_665 ?
O7 Eu1 O11 92.28(18) . 6_565 ?
O7 Eu1 O13 79.9(3) . . ?
O7 Eu1 C37 91.47(18) . 14_455 ?
O11 Eu1 O3 124.74(14) 6_565 14_455 ?
O11 Eu1 O4 72.05(14) 6_565 14_455 ?
O11 Eu1 O13 157.0(2) 6_565 . ?
O11 Eu1 C37 98.52(18) 6_565 14_455 ?
O13 Eu1 O3 76.6(2) . 14_455 ?
O13 Eu1 O4 129.97(19) . 14_455 ?
O13 Eu1 C37 103.2(2) . 14_455 ?
O2 Eu2 O5 146.72(16) 8_654 14_456 ?
O2 Eu2 O8 99.91(18) 8_654 8_654 ?
O2 Eu2 O9 85.79(16) 8_654 10_666 ?
O2 Eu2 O10 75.03(14) 8_654 10_666 ?
O2 Eu2 O14 139.3(3) 8_654 . ?
O2 Eu2 O15 73.1(2) 8_654 . ?
O2 Eu2 C76 81.01(16) 8_654 10_666 ?
O5 Eu2 O9 84.93(15) 14_456 10_666 ?
O5 Eu2 O10 73.78(13) 14_456 10_666 ?
O5 Eu2 O14 70.9(2) 14_456 . ?
O5 Eu2 O15 135.9(2) 14_456 . ?
O5 Eu2 C76 76.48(15) 14_456 10_666 ?
O8 Eu2 O5 103.04(18) 8_654 14_456 ?
O8 Eu2 O9 152.39(16) 8_654 10_666 ?
O8 Eu2 O10 154.12(15) 8_654 10_666 ?
O8 Eu2 O14 74.8(2) 8_654 . ?
O8 Eu2 O15 76.1(2) 8_654 . ?
O8 Eu2 C76 178.75(19) 8_654 10_666 ?
O9 Eu2 O10 53.45(14) 10_666 10_666 ?
O9 Eu2 O14 83.3(2) 10_666 . ?
O9 Eu2 O15 79.85(19) 10_666 . ?
O9 Eu2 C76 26.62(15) 10_666 10_666 ?
O10 Eu2 C76 26.93(15) 10_666 10_666 ?
O12 Eu2 O2 81.76(18) . 8_654 ?
O12 Eu2 O5 80.97(15) . 14_456 ?
O12 Eu2 O8 75.65(16) . 8_654 ?
O12 Eu2 O9 131.95(15) . 10_666 ?
O12 Eu2 O10 78.50(14) . 10_666 ?
O12 Eu2 O14 132.7(3) . . ?
O12 Eu2 O15 137.9(2) . . ?
O12 Eu2 C76 105.36(17) . 10_666 ?
O14 Eu2 O10 125.62(19) . 10_666 ?
O14 Eu2 C76 104.0(2) . 10_666 ?
O15 Eu2 O10 124.47(18) . 10_666 ?
O15 Eu2 O14 66.4(3) . . ?
O15 Eu2 C76 103.4(2) . 10_666 ?
C1 O1 Eu1 137.3(6) . . ?
C1 O2 Eu2 144.0(5) . 6_565 ?
C37 O3 Eu1 91.7(4) . 15 ?
C37 O4 Eu1 92.0(4) . 15 ?
C23 O5 Eu2 155.8(4) . 15_556 ?
C23 O6 Eu1 153.0(4) . 16_665 ?
C40 O7 Eu1 144.8(5) . . ?
C40 O8 Eu2 128.2(4) . 6_565 ?
C76 O9 Eu2 94.5(3) . 10_666 ?
C76 O10 Eu2 90.9(4) . 10_666 ?
C62 O11 Eu1 130.2(4) . 8_654 ?
C62 O12 Eu2 163.5(4) . . ?
Eu1 O13 H13A 115.3 . . ?
Eu1 O13 H13B 114.4 . . ?
H13A O13 H13B 99.3 . . ?
Eu2 O14 H14A 117.7 . . ?
Eu2 O14 H14B 117.3 . . ?
H14A O14 H14B 96.0 . . ?
Eu2 O15 H15A 127.8 . . ?
Eu2 O15 H15B 127.8 . . ?
H15A O15 H15B 104.4 . . ?
O1 C1 O2 124.0(7) . . ?
O1 C1 C2 117.2(8) . . ?
O2 C1 C2 118.8(7) . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 C7 121.0(6) . . ?
C7 C2 C1 120.0(7) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.5(6) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C8 121.4(5) . . ?
C6 C5 C4 117.4(5) . . ?
C6 C5 C8 121.1(5) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(6) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 118.4(6) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C5 112.4(5) . . ?
C9 C8 C13 120.3(5) . . ?
C13 C8 C5 127.2(5) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(6) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(5) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.9(5) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 118.5(5) . . ?
C11 C12 C32 122.3(5) . . ?
C13 C12 C32 119.2(5) . . ?
C8 C13 C14 124.7(5) . . ?
C12 C13 C8 117.4(5) . . ?
C12 C13 C14 117.6(5) . . ?
C15 C14 C13 119.7(5) . . ?
C26 C14 C13 120.7(5) . . ?
C26 C14 C15 119.3(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 114.3(5) . . ?
C17 C18 C26 119.1(5) . . ?
C26 C18 C19 126.4(5) . . ?
C20 C19 C18 120.8(5) . . ?
C25 C19 C18 120.6(5) . . ?
C25 C19 C20 118.5(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 C24 118.2(6) . . ?
C24 C22 C23 121.5(5) . . ?
O5 C23 O6 122.2(6) . . ?
O5 C23 C22 119.1(5) . . ?
O6 C23 C22 118.7(5) . . ?
C22 C24 H24 119.2 . . ?
C22 C24 C25 121.7(6) . . ?
C25 C24 H24 119.2 . . ?
C19 C25 C24 119.6(6) . . ?
C19 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C14 C26 C18 119.5(5) . . ?
C14 C26 C27 118.3(5) . . ?
C18 C26 C27 122.1(5) . . ?
C28 C27 C26 121.5(5) . . ?
C28 C27 C32 119.5(5) . . ?
C32 C27 C26 118.8(5) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 118.0(5) . . ?
C30 C31 C33 116.2(5) . . ?
C32 C31 C33 125.1(6) . . ?
C27 C32 C12 119.4(5) . . ?
C27 C32 C31 118.5(5) . . ?
C31 C32 C12 121.7(5) . . ?
C34 C33 C31 120.5(6) . . ?
C39 C33 C31 121.4(5) . . ?
C39 C33 C34 117.9(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.0(6) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C37 121.4(5) . . ?
C35 C36 C38 118.2(6) . . ?
C38 C36 C37 120.3(6) . . ?
O3 C37 Eu1 61.7(3) . 15 ?
O3 C37 O4 123.0(6) . . ?
O3 C37 C36 120.2(6) . . ?
O4 C37 Eu1 61.3(3) . 15 ?
O4 C37 C36 116.8(6) . . ?
C36 C37 Eu1 178.0(5) . 15 ?
C36 C38 H38 119.9 . . ?
C39 C38 C36 120.1(6) . . ?
C39 C38 H38 119.9 . . ?
C33 C39 H39 119.0 . . ?
C38 C39 C33 121.9(5) . . ?
C38 C39 H39 119.0 . . ?
O7 C40 O8 124.6(7) . . ?
O7 C40 C41 118.8(7) . . ?
O8 C40 C41 116.4(7) . . ?
C42 C41 C40 120.1(6) . . ?
C42 C41 C46 120.1(6) . . ?
C46 C41 C40 119.8(7) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.7(6) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.1(6) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 120.1(5) . . ?
C43 C44 C47 118.8(5) . . ?
C45 C44 C47 120.9(5) . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(6) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.0(6) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C44 112.2(5) . . ?
C48 C47 C52 119.8(5) . . ?
C52 C47 C44 127.9(5) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.5(6) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(6) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(5) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C71 120.9(5) . . ?
C52 C51 C50 119.4(5) . . ?
C52 C51 C71 119.7(5) . . ?
C47 C52 C53 124.6(5) . . ?
C51 C52 C47 117.8(5) . . ?
C51 C52 C53 117.2(5) . . ?
C54 C53 C52 119.8(6) . . ?
C65 C53 C52 120.7(5) . . ?
C65 C53 C54 118.7(5) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.8(6) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(6) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.3(6) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 115.1(6) . . ?
C65 C57 C56 119.9(6) . . ?
C65 C57 C58 124.7(5) . . ?
C59 C58 C57 121.7(6) . . ?
C64 C58 C57 120.2(6) . . ?
C64 C58 C59 118.1(6) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.5(6) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.5(6) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 C62 123.2(6) . . ?
C60 C61 C63 116.9(6) . . ?
C63 C61 C62 119.9(5) . . ?
O11 C62 C61 117.1(6) . . ?
O12 C62 O11 123.6(7) . . ?
O12 C62 C61 119.3(6) . . ?
C61 C63 H63 118.7 . . ?
C64 C63 C61 122.6(5) . . ?
C64 C63 H63 118.7 . . ?
C58 C64 H64 120.3 . . ?
C63 C64 C58 119.4(6) . . ?
C63 C64 H64 120.3 . . ?
C53 C65 C57 119.7(5) . . ?
C53 C65 C66 119.1(5) . . ?
C57 C65 C66 121.1(5) . . ?
C67 C66 C65 121.7(5) . . ?
C67 C66 C71 119.4(5) . . ?
C71 C66 C65 118.7(5) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.2(6) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.6(6) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 121.0(5) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 C71 119.4(5) . . ?
C69 C70 C72 115.9(5) . . ?
C71 C70 C72 124.3(5) . . ?
C66 C71 C51 118.7(5) . . ?
C66 C71 C70 118.9(5) . . ?
C70 C71 C51 122.2(5) . . ?
C73 C72 C70 120.5(5) . . ?
C73 C72 C78 118.6(5) . . ?
C78 C72 C70 120.7(5) . . ?
C72 C73 H73 119.3 . . ?
C72 C73 C74 121.5(5) . . ?
C74 C73 H73 119.3 . . ?
C73 C74 H74 120.3 . . ?
C75 C74 C73 119.4(6) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 C76 118.8(6) . . ?
C77 C75 C74 118.6(5) . . ?
C77 C75 C76 122.6(5) . . ?
O9 C76 Eu2 58.9(3) . 10_666 ?
O9 C76 O10 120.7(5) . . ?
O9 C76 C75 120.7(5) . . ?
O10 C76 Eu2 62.2(3) . 10_666 ?
O10 C76 C75 118.7(6) . . ?
C75 C76 Eu2 174.2(4) . 10_666 ?
C75 C77 H77 118.2 . . ?
C75 C77 C78 123.6(5) . . ?
C78 C77 H77 118.2 . . ?
C72 C78 H78 120.8 . . ?
C77 C78 C72 118.3(6) . . ?
C77 C78 H78 120.8 . . ?

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 O1 C1 O2 -3.1(13) . . . . ?
Eu1 O1 C1 C2 -179.8(6) . . . . ?
Eu1 O3 C37 O4 -1.2(6) 15 . . . ?
Eu1 O3 C37 C36 179.6(5) 15 . . . ?
Eu1 O4 C37 O3 1.2(7) 15 . . . ?
Eu1 O4 C37 C36 -179.6(5) 15 . . . ?
Eu1 O6 C23 O5 142.1(8) 16_665 . . . ?
Eu1 O6 C23 C22 -40.2(13) 16_665 . . . ?
Eu1 O7 C40 O8 99.6(10) . . . . ?
Eu1 O7 C40 C41 -85.0(10) . . . . ?
Eu1 O11 C62 O12 4.8(8) 8_654 . . . ?
Eu1 O11 C62 C61 -178.1(3) 8_654 . . . ?
Eu2 O2 C1 O1 76.8(11) 6_565 . . . ?
Eu2 O2 C1 C2 -106.6(8) 6_565 . . . ?
Eu2 O5 C23 O6 -55.0(13) 15_556 . . . ?
Eu2 O5 C23 C22 127.3(9) 15_556 . . . ?
Eu2 O8 C40 O7 -38.5(12) 6_565 . . . ?
Eu2 O8 C40 C41 146.0(5) 6_565 . . . ?
Eu2 O9 C76 O10 -7.0(6) 10_666 . . . ?
Eu2 O9 C76 C75 173.2(4) 10_666 . . . ?
Eu2 O10 C76 O9 6.8(6) 10_666 . . . ?
Eu2 O10 C76 C75 -173.4(4) 10_666 . . . ?
Eu2 O12 C62 O11 -82.7(17) . . . . ?
Eu2 O12 C62 C61 100.3(16) . . . . ?
O1 C1 C2 C3 180.0(7) . . . . ?
O1 C1 C2 C7 -3.0(10) . . . . ?
O2 C1 C2 C3 3.1(10) . . . . ?
O2 C1 C2 C7 -179.8(7) . . . . ?
O7 C40 C41 C42 170.1(7) . . . . ?
O7 C40 C41 C46 -9.7(11) . . . . ?
O8 C40 C41 C42 -14.1(11) . . . . ?
O8 C40 C41 C46 166.0(7) . . . . ?
C1 C2 C3 C4 179.2(6) . . . . ?
C1 C2 C7 C6 179.3(6) . . . . ?
C2 C3 C4 C5 1.2(10) . . . . ?
C3 C2 C7 C6 -3.7(10) . . . . ?
C3 C4 C5 C6 -2.8(10) . . . . ?
C3 C4 C5 C8 172.8(6) . . . . ?
C4 C5 C6 C7 1.1(10) . . . . ?
C4 C5 C8 C9 -110.7(6) . . . . ?
C4 C5 C8 C13 66.0(9) . . . . ?
C5 C6 C7 C2 2.0(10) . . . . ?
C5 C8 C9 C10 179.3(5) . . . . ?
C5 C8 C13 C12 -166.4(5) . . . . ?
C5 C8 C13 C14 19.5(9) . . . . ?
C6 C5 C8 C9 64.7(8) . . . . ?
C6 C5 C8 C13 -118.6(7) . . . . ?
C7 C2 C3 C4 2.1(10) . . . . ?
C8 C5 C6 C7 -174.5(6) . . . . ?
C8 C9 C10 C11 -7.9(9) . . . . ?
C8 C13 C14 C15 8.5(8) . . . . ?
C8 C13 C14 C26 -178.9(5) . . . . ?
C9 C8 C13 C12 10.0(8) . . . . ?
C9 C8 C13 C14 -164.1(5) . . . . ?
C9 C10 C11 C12 0.7(9) . . . . ?
C10 C11 C12 C13 11.8(8) . . . . ?
C10 C11 C12 C32 -166.8(5) . . . . ?
C11 C12 C13 C8 -16.8(8) . . . . ?
C11 C12 C13 C14 157.7(5) . . . . ?
C11 C12 C32 C27 -162.9(5) . . . . ?
C11 C12 C32 C31 23.4(8) . . . . ?
C12 C13 C14 C15 -165.6(5) . . . . ?
C12 C13 C14 C26 7.0(7) . . . . ?
C13 C8 C9 C10 2.3(9) . . . . ?
C13 C12 C32 C27 18.5(8) . . . . ?
C13 C12 C32 C31 -155.2(5) . . . . ?
C13 C14 C15 C16 171.8(5) . . . . ?
C13 C14 C26 C18 -168.7(5) . . . . ?
C13 C14 C26 C27 14.6(7) . . . . ?
C14 C15 C16 C17 -2.1(9) . . . . ?
C14 C26 C27 C28 155.8(5) . . . . ?
C14 C26 C27 C32 -19.8(7) . . . . ?
C15 C14 C26 C18 3.9(8) . . . . ?
C15 C14 C26 C27 -172.8(5) . . . . ?
C15 C16 C17 C18 2.0(10) . . . . ?
C16 C17 C18 C19 -173.9(6) . . . . ?
C16 C17 C18 C26 1.1(9) . . . . ?
C17 C18 C19 C20 -58.4(7) . . . . ?
C17 C18 C19 C25 117.2(6) . . . . ?
C17 C18 C26 C14 -4.1(8) . . . . ?
C17 C18 C26 C27 172.5(5) . . . . ?
C18 C19 C20 C21 175.3(5) . . . . ?
C18 C19 C25 C24 -174.2(5) . . . . ?
C18 C26 C27 C28 -20.9(8) . . . . ?
C18 C26 C27 C32 163.6(5) . . . . ?
C19 C18 C26 C14 170.3(5) . . . . ?
C19 C18 C26 C27 -13.1(8) . . . . ?
C19 C20 C21 C22 -1.0(8) . . . . ?
C20 C19 C25 C24 1.5(8) . . . . ?
C20 C21 C22 C23 -173.8(5) . . . . ?
C20 C21 C22 C24 1.3(8) . . . . ?
C21 C22 C23 O5 -9.6(8) . . . . ?
C21 C22 C23 O6 172.6(5) . . . . ?
C21 C22 C24 C25 -0.2(8) . . . . ?
C22 C24 C25 C19 -1.2(9) . . . . ?
C23 C22 C24 C25 174.8(6) . . . . ?
C24 C22 C23 O5 175.5(5) . . . . ?
C24 C22 C23 O6 -2.3(9) . . . . ?
C25 C19 C20 C21 -0.4(8) . . . . ?
C26 C14 C15 C16 -0.9(8) . . . . ?
C26 C18 C19 C20 127.0(6) . . . . ?
C26 C18 C19 C25 -57.4(8) . . . . ?
C26 C27 C28 C29 180.0(6) . . . . ?
C26 C27 C32 C12 3.5(8) . . . . ?
C26 C27 C32 C31 177.4(5) . . . . ?
C27 C28 C29 C30 3.3(10) . . . . ?
C28 C27 C32 C12 -172.1(5) . . . . ?
C28 C27 C32 C31 1.7(8) . . . . ?
C28 C29 C30 C31 0.8(10) . . . . ?
C29 C30 C31 C32 -3.4(9) . . . . ?
C29 C30 C31 C33 167.6(6) . . . . ?
C30 C31 C32 C12 175.8(5) . . . . ?
C30 C31 C32 C27 2.1(8) . . . . ?
C30 C31 C33 C34 60.5(8) . . . . ?
C30 C31 C33 C39 -113.4(6) . . . . ?
C31 C33 C34 C35 -173.0(6) . . . . ?
C31 C33 C39 C38 171.7(5) . . . . ?
C32 C12 C13 C8 161.9(5) . . . . ?
C32 C12 C13 C14 -23.6(7) . . . . ?
C32 C27 C28 C29 -4.5(9) . . . . ?
C32 C31 C33 C34 -129.2(6) . . . . ?
C32 C31 C33 C39 56.9(8) . . . . ?
C33 C31 C32 C12 5.6(8) . . . . ?
C33 C31 C32 C27 -168.1(5) . . . . ?
C33 C34 C35 C36 1.3(10) . . . . ?
C34 C33 C39 C38 -2.3(9) . . . . ?
C34 C35 C36 C37 175.3(6) . . . . ?
C34 C35 C36 C38 -2.6(9) . . . . ?
C35 C36 C37 O3 -179.2(6) . . . . ?
C35 C36 C37 O4 1.6(9) . . . . ?
C35 C36 C38 C39 1.4(9) . . . . ?
C36 C38 C39 C33 1.1(9) . . . . ?
C37 C36 C38 C39 -176.5(5) . . . . ?
C38 C36 C37 O3 -1.3(9) . . . . ?
C38 C36 C37 O4 179.5(5) . . . . ?
C39 C33 C34 C35 1.1(9) . . . . ?
C40 C41 C42 C43 179.6(7) . . . . ?
C40 C41 C46 C45 -178.6(6) . . . . ?
C41 C42 C43 C44 -3.1(12) . . . . ?
C42 C41 C46 C45 1.5(10) . . . . ?
C42 C43 C44 C45 5.8(11) . . . . ?
C42 C43 C44 C47 -168.7(6) . . . . ?
C43 C44 C45 C46 -4.8(10) . . . . ?
C43 C44 C47 C48 52.7(8) . . . . ?
C43 C44 C47 C52 -131.9(7) . . . . ?
C44 C45 C46 C41 1.1(9) . . . . ?
C44 C47 C48 C49 177.7(5) . . . . ?
C44 C47 C52 C51 -163.8(5) . . . . ?
C44 C47 C52 C53 23.4(9) . . . . ?
C45 C44 C47 C48 -121.8(6) . . . . ?
C45 C44 C47 C52 53.6(9) . . . . ?
C46 C41 C42 C43 -0.6(11) . . . . ?
C47 C44 C45 C46 169.6(6) . . . . ?
C47 C48 C49 C50 -9.6(8) . . . . ?
C47 C52 C53 C54 12.3(8) . . . . ?
C47 C52 C53 C65 -178.5(5) . . . . ?
C48 C47 C52 C51 11.3(8) . . . . ?
C48 C47 C52 C53 -161.5(5) . . . . ?
C48 C49 C50 C51 3.7(8) . . . . ?
C49 C50 C51 C52 9.8(8) . . . . ?
C49 C50 C51 C71 -168.9(5) . . . . ?
C50 C51 C52 C47 -17.0(7) . . . . ?
C50 C51 C52 C53 156.3(5) . . . . ?
C50 C51 C71 C66 -161.1(5) . . . . ?
C50 C51 C71 C70 25.1(8) . . . . ?
C51 C52 C53 C54 -160.6(5) . . . . ?
C51 C52 C53 C65 8.7(8) . . . . ?
C52 C47 C48 C49 1.9(8) . . . . ?
C52 C51 C71 C66 20.2(8) . . . . ?
C52 C51 C71 C70 -153.6(5) . . . . ?
C52 C53 C54 C55 171.9(6) . . . . ?
C52 C53 C65 C57 -169.2(5) . . . . ?
C52 C53 C65 C66 12.5(8) . . . . ?
C53 C54 C55 C56 -2.5(10) . . . . ?
C53 C65 C66 C67 156.3(5) . . . . ?
C53 C65 C66 C71 -17.4(7) . . . . ?
C54 C53 C65 C57 0.2(8) . . . . ?
C54 C53 C65 C66 -178.1(5) . . . . ?
C54 C55 C56 C57 -0.2(10) . . . . ?
C55 C56 C57 C58 -171.1(6) . . . . ?
C55 C56 C57 C65 2.9(9) . . . . ?
C56 C57 C58 C59 -66.5(7) . . . . ?
C56 C57 C58 C64 114.2(6) . . . . ?
C56 C57 C65 C53 -2.8(8) . . . . ?
C56 C57 C65 C66 175.4(5) . . . . ?
C57 C58 C59 C60 -178.1(5) . . . . ?
C57 C58 C64 C63 178.7(5) . . . . ?
C57 C65 C66 C67 -22.0(8) . . . . ?
C57 C65 C66 C71 164.3(5) . . . . ?
C58 C57 C65 C53 170.5(5) . . . . ?
C58 C57 C65 C66 -11.3(9) . . . . ?
C58 C59 C60 C61 -0.8(8) . . . . ?
C59 C58 C64 C63 -0.7(8) . . . . ?
C59 C60 C61 C62 -179.6(5) . . . . ?
C59 C60 C61 C63 -0.2(8) . . . . ?
C60 C61 C62 O11 -0.4(7) . . . . ?
C60 C61 C62 O12 176.8(5) . . . . ?
C60 C61 C63 C64 0.7(8) . . . . ?
C61 C63 C64 C58 -0.3(8) . . . . ?
C62 C61 C63 C64 -179.8(5) . . . . ?
C63 C61 C62 O11 -179.9(5) . . . . ?
C63 C61 C62 O12 -2.7(7) . . . . ?
C64 C58 C59 C60 1.2(8) . . . . ?
C65 C53 C54 C55 2.5(9) . . . . ?
C65 C57 C58 C59 119.9(6) . . . . ?
C65 C57 C58 C64 -59.4(8) . . . . ?
C65 C66 C67 C68 179.6(5) . . . . ?
C65 C66 C71 C51 1.4(7) . . . . ?
C65 C66 C71 C70 175.4(5) . . . . ?
C66 C67 C68 C69 5.1(9) . . . . ?
C67 C66 C71 C51 -172.4(5) . . . . ?
C67 C66 C71 C70 1.6(8) . . . . ?
C67 C68 C69 C70 1.9(9) . . . . ?
C68 C69 C70 C71 -7.0(9) . . . . ?
C68 C69 C70 C72 166.5(5) . . . . ?
C69 C70 C71 C51 179.0(5) . . . . ?
C69 C70 C71 C66 5.2(8) . . . . ?
C69 C70 C72 C73 -117.3(6) . . . . ?
C69 C70 C72 C78 56.9(7) . . . . ?
C70 C72 C73 C74 172.5(5) . . . . ?
C70 C72 C78 C77 -175.2(5) . . . . ?
C71 C51 C52 C47 161.7(5) . . . . ?
C71 C51 C52 C53 -25.0(7) . . . . ?
C71 C66 C67 C68 -6.8(8) . . . . ?
C71 C70 C72 C73 55.9(8) . . . . ?
C71 C70 C72 C78 -129.9(6) . . . . ?
C72 C70 C71 C51 6.0(8) . . . . ?
C72 C70 C71 C66 -167.8(5) . . . . ?
C72 C73 C74 C75 3.3(8) . . . . ?
C73 C72 C78 C77 -0.9(8) . . . . ?
C73 C74 C75 C76 179.9(5) . . . . ?
C73 C74 C75 C77 -1.8(8) . . . . ?
C74 C75 C76 O9 5.3(8) . . . . ?
C74 C75 C76 O10 -174.5(5) . . . . ?
C74 C75 C77 C78 -1.0(8) . . . . ?
C75 C77 C78 C72 2.4(8) . . . . ?
C76 C75 C77 C78 177.2(5) . . . . ?
C77 C75 C76 O9 -172.9(5) . . . . ?
C77 C75 C76 O10 7.3(8) . . . . ?
C78 C72 C73 C74 -1.9(8) . . . . ?

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

data_Yb-TPTB
_database_code_depnum_ccdc_archive 'CCDC 2190183'
loop_
_audit_author_name
_audit_author_address
'Yuan-Hui zhong'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H46 O14 Yb2'
_chemical_formula_sum            'C78 H46 O14 Yb2'
_chemical_formula_weight         1553.23
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   80.680(5)
_cell_length_b                   80.680(5)
_cell_length_c                   10.1783(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     57376(9)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      64.51
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    2.927
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1290 before and 0.0899 after correction.
The Ratio of minimum to maximum transmission is 0.5991.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13788
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.840
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       94
_diffrn_reflns_limit_h_min       -88
_diffrn_reflns_limit_k_max       92
_diffrn_reflns_limit_k_min       -94
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35772
_diffrn_reflns_point_group_measured_fraction_full 0.840
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15063
_reflns_number_total             18216
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.141
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         18216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.1210
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1372P)²+1116.0958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3009
_refine_ls_wR_factor_ref         0.3128
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O13(H13A,H13B), O14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C31(H31),
  C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C42(H42), C43(H43),
 C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C54(H54), C55(H55), C56(H56),
  C60(H60), C61(H61), C62(H62), C66(H66), C67(H67), C70(H70), C71(H71),
 C73(H73), C74(H74), C77(H77), C78(H78)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.37576(2) 0.46457(2) 0.58593(5) 0.0733(2) Uani 1 1 d . . . . .
Yb2 Yb 0.18085(2) 0.24600(2) 0.48856(6) 0.0747(2) Uani 1 1 d . . . . .
O1 O 0.36234(13) 0.46959(19) 0.4140(12) 0.132(4) Uani 1 1 d . . . . .
O2 O 0.36588(13) 0.47118(15) 0.1961(9) 0.102(3) Uani 1 1 d . . . . .
O3 O 0.17896(12) 0.42024(13) 0.2705(9) 0.092(2) Uani 1 1 d . . . . .
O4 O 0.15756(10) 0.39454(11) 0.1598(7) 0.0726(18) Uani 1 1 d . . . . .
O5 O 0.21994(11) 0.27162(12) 0.7961(8) 0.0772(19) Uani 1 1 d . . . . .
O6 O 0.20588(11) 0.26494(12) 0.6062(8) 0.083(2) Uani 1 1 d . . . . .
O7 O 0.40729(11) 0.50214(12) 0.3465(8) 0.083(2) Uani 1 1 d . . . . .
O8 O 0.40661(11) 0.48702(12) 0.5280(8) 0.090(2) Uani 1 1 d . . . . .
O9 O 0.55875(13) 0.67988(11) 0.6320(8) 0.087(2) Uani 1 1 d . . . . .
O10 O 0.58513(12) 0.68501(11) 0.7188(8) 0.083(2) Uani 1 1 d . . . . .
O11 O 0.61293(12) 0.53843(12) 0.2269(8) 0.085(2) Uani 1 1 d . . . . .
O12 O 0.60149(11) 0.53006(12) 0.0276(7) 0.0778(19) Uani 1 1 d . . . . .
O13 O 0.38070(18) 0.49272(16) 0.6720(13) 0.135(4) Uani 1 1 d . . . . .
H13A H 0.381233 0.495764 0.754510 0.203 Uiso 1 1 d R U . . .
H13B H 0.382453 0.502844 0.629730 0.203 Uiso 1 1 d R U . . .
O14 O 0.16789(17) 0.22010(17) 0.3588(10) 0.121(3) Uani 1 1 d . . . . .
H14A H 0.161894 0.208150 0.382824 0.182 Uiso 1 1 d R U . . .
H14B H 0.167694 0.219700 0.273314 0.182 Uiso 1 1 d R U . . .
C1 C 0.43505(16) 0.51420(18) 0.4862(11) 0.083(3) Uani 1 1 d . . . . .
C2 C 0.33541(16) 0.4508(2) 0.2842(12) 0.086(3) Uani 1 1 d . . . . .
C3 C 0.32840(17) 0.4439(2) 0.1659(14) 0.104(4) Uani 1 1 d . . . . .
H3 H 0.336424 0.448314 0.090582 0.125 Uiso 1 1 calc R U . . .
C4 C 0.30915(19) 0.4302(2) 0.1538(13) 0.095(4) Uani 1 1 d . . . . .
H4 H 0.304251 0.425149 0.069189 0.114 Uiso 1 1 calc R U . . .
C5 C 0.29700(14) 0.42367(19) 0.2591(11) 0.079(3) Uani 1 1 d . . . . .
C6 C 0.30384(16) 0.43160(17) 0.3808(12) 0.079(3) Uani 1 1 d . . . . .
H6 H 0.295395 0.427975 0.453759 0.094 Uiso 1 1 calc R U . . .
C7 C 0.32315(15) 0.44491(18) 0.3966(10) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.328124 0.450003 0.480978 0.090 Uiso 1 1 calc R U . . .
C8 C 0.27543(14) 0.41023(16) 0.2338(9) 0.067(2) Uani 1 1 d . . . . .
C9 C 0.26757(14) 0.41625(16) 0.1396(11) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.275504 0.428052 0.096188 0.088 Uiso 1 1 calc R U . . .
C10 C 0.24864(16) 0.40586(19) 0.1057(12) 0.084(3) Uani 1 1 d . . . . .
H10 H 0.243754 0.409402 0.032626 0.101 Uiso 1 1 calc R U . . .
C11 C 0.23645(14) 0.38946(16) 0.1841(10) 0.069(2) Uani 1 1 d . . . . .
H11 H 0.223094 0.382384 0.166735 0.083 Uiso 1 1 calc R U . . .
C12 C 0.24428(15) 0.38381(15) 0.2872(10) 0.069(2) Uani 1 1 d . . . . .
C13 C 0.23082(15) 0.36885(16) 0.3815(10) 0.071(3) Uani 1 1 d . . . . .
C14 C 0.21226(16) 0.36407(16) 0.4011(11) 0.073(3) Uani 1 1 d . . . . .
C15 C 0.20140(18) 0.35111(18) 0.4951(14) 0.089(3) Uani 1 1 d . . . . .
H15 H 0.188484 0.347956 0.508085 0.106 Uiso 1 1 calc R U . . .
C16 C 0.2096(2) 0.3421(2) 0.5756(14) 0.099(4) Uani 1 1 d . . . . .
H16 H 0.202056 0.332525 0.637963 0.119 Uiso 1 1 calc R U . . .
C17 C 0.22809(18) 0.34775(18) 0.5593(12) 0.081(3) Uani 1 1 d . . . . .
H17 H 0.233845 0.343091 0.619214 0.097 Uiso 1 1 calc R U . . .
C18 C 0.23971(14) 0.36029(16) 0.4577(11) 0.072(3) Uani 1 1 d . . . . .
C19 C 0.25953(16) 0.36494(18) 0.4327(11) 0.079(3) Uani 1 1 d . . . . .
C20 C 0.26652(17) 0.35241(18) 0.4773(13) 0.082(3) Uani 1 1 d . . . . .
C21 C 0.28549(18) 0.3577(2) 0.4582(16) 0.098(4) Uani 1 1 d . . . . .
H21 H 0.290121 0.349555 0.487372 0.118 Uiso 1 1 calc R U . . .
C22 C 0.29778(17) 0.3749(2) 0.3965(15) 0.094(4) Uani 1 1 d . . . . .
H22 H 0.310888 0.378671 0.385124 0.113 Uiso 1 1 calc R U . . .
C23 C 0.29114(18) 0.3861(2) 0.3531(16) 0.098(4) Uani 1 1 d . . . . .
H23 H 0.299934 0.397725 0.311021 0.118 Uiso 1 1 calc R U . . .
C24 C 0.27192(15) 0.38187(16) 0.3653(11) 0.072(3) Uani 1 1 d . . . . .
C25 C 0.26381(16) 0.39215(18) 0.2994(11) 0.078(3) Uani 1 1 d . . . . .
C26 C 0.20326(15) 0.37465(17) 0.3463(11) 0.075(3) Uani 1 1 d . . . . .
C27 C 0.21019(16) 0.39408(17) 0.3683(11) 0.077(3) Uani 1 1 d . . . . .
H27 H 0.222080 0.401094 0.412753 0.092 Uiso 1 1 calc R U . . .
C28 C 0.20136(17) 0.40351(18) 0.3316(11) 0.079(3) Uani 1 1 d . . . . .
H28 H 0.206871 0.416799 0.349313 0.094 Uiso 1 1 calc R U . . .
C29 C 0.18337(15) 0.39324(17) 0.2649(11) 0.072(3) Uani 1 1 d . . . . .
C30 C 0.17319(16) 0.4039(2) 0.2319(10) 0.075(3) Uani 1 1 d . . . . .
C31 C 0.17606(17) 0.37445(19) 0.2415(12) 0.085(3) Uani 1 1 d . . . . .
H31 H 0.164224 0.367538 0.196273 0.102 Uiso 1 1 calc R U . . .
C32 C 0.18538(14) 0.36519(17) 0.2819(12) 0.075(3) Uani 1 1 d . . . . .
H32 H 0.179625 0.351837 0.266108 0.089 Uiso 1 1 calc R U . . .
C33 C 0.25432(17) 0.33325(18) 0.5366(13) 0.084(3) Uani 1 1 d . . . . .
C34 C 0.2401(2) 0.31917(19) 0.4593(13) 0.090(3) Uani 1 1 d . . . . .
H34 H 0.238415 0.322334 0.372269 0.108 Uiso 1 1 calc R U . . .
C35 C 0.22872(18) 0.3014(2) 0.5022(12) 0.088(4) Uani 1 1 d . . . . .
H35 H 0.219247 0.292036 0.446054 0.106 Uiso 1 1 calc R U . . .
C36 C 0.23092(16) 0.29646(17) 0.6338(12) 0.077(3) Uani 1 1 d . . . . .
C37 C 0.21789(14) 0.27630(17) 0.6896(12) 0.071(3) Uani 1 1 d . . . . .
C38 C 0.24475(18) 0.31010(19) 0.7124(12) 0.085(3) Uani 1 1 d . . . . .
H38 H 0.246405 0.307303 0.800472 0.103 Uiso 1 1 calc R U . . .
C39 C 0.25649(18) 0.32847(17) 0.6585(12) 0.084(3) Uani 1 1 d . . . . .
H39 H 0.266435 0.337902 0.711414 0.101 Uiso 1 1 calc R U . . .
C40 C 0.41484(15) 0.49996(16) 0.4515(11) 0.074(3) Uani 1 1 d . . . . .
C41 C 0.35563(17) 0.4649(2) 0.3048(11) 0.092(4) Uani 1 1 d . . . . .
C42 C 0.44349(16) 0.51407(17) 0.5993(12) 0.087(3) Uani 1 1 d . . . . .
H42 H 0.436017 0.504444 0.661720 0.104 Uiso 1 1 calc R U . . .
C43 C 0.46234(18) 0.52696(18) 0.6318(13) 0.092(4) Uani 1 1 d . . . . .
H43 H 0.467619 0.526092 0.713229 0.110 Uiso 1 1 calc R U . . .
C44 C 0.47329(15) 0.54124(16) 0.5412(11) 0.078(3) Uani 1 1 d . . . . .
C45 C 0.46430(16) 0.54201(18) 0.4219(12) 0.085(3) Uani 1 1 d . . . . .
H45 H 0.471457 0.552133 0.361862 0.103 Uiso 1 1 calc R U . . .
C46 C 0.44605(18) 0.52891(18) 0.3912(11) 0.084(3) Uani 1 1 d . . . . .
H46 H 0.440628 0.529390 0.309397 0.100 Uiso 1 1 calc R U . . .
C47 C 0.49338(16) 0.55657(14) 0.5725(10) 0.071(3) Uani 1 1 d . . . . .
C48 C 0.49411(17) 0.56889(17) 0.6721(12) 0.086(3) Uani 1 1 d . . . . .
H48 H 0.482461 0.566672 0.710839 0.103 Uiso 1 1 calc R U . . .
C49 C 0.5115(2) 0.58447(16) 0.7170(12) 0.086(3) Uani 1 1 d . . . . .
H49 H 0.511848 0.592043 0.789677 0.104 Uiso 1 1 calc R U . . .
C50 C 0.52793(17) 0.58818(15) 0.6498(10) 0.075(3) Uani 1 1 d . . . . .
H50 H 0.539836 0.598519 0.678537 0.090 Uiso 1 1 calc R U . . .
C51 C 0.52784(17) 0.57725(14) 0.5399(11) 0.075(3) Uani 1 1 d . . . . .
C52 C 0.51037(15) 0.56030(14) 0.5110(10) 0.070(3) Uani 1 1 d . . . . .
C53 C 0.51198(15) 0.54535(13) 0.4328(9) 0.064(2) Uani 1 1 d . . . . .
C54 C 0.4977(2) 0.52644(16) 0.4315(13) 0.088(3) Uani 1 1 d . . . . .
H54 H 0.485934 0.522871 0.474587 0.106 Uiso 1 1 calc R U . . .
C55 C 0.50005(17) 0.51249(16) 0.3690(13) 0.082(3) Uani 1 1 d . . . . .
H55 H 0.489624 0.499740 0.364366 0.098 Uiso 1 1 calc R U . . .
C56 C 0.51596(18) 0.51655(15) 0.3179(12) 0.080(3) Uani 1 1 d . . . . .
H56 H 0.516994 0.506417 0.278654 0.096 Uiso 1 1 calc R U . . .
C57 C 0.53200(15) 0.53473(14) 0.3150(10) 0.069(2) Uani 1 1 d . . . . .
C58 C 0.52939(15) 0.54965(13) 0.3708(10) 0.067(2) Uani 1 1 d . . . . .
C59 C 0.54512(14) 0.57049(13) 0.3647(10) 0.066(2) Uani 1 1 d . . . . .
C60 C 0.55887(14) 0.57621(14) 0.2663(10) 0.064(2) Uani 1 1 d . . . . .
H60 H 0.558290 0.567243 0.203272 0.077 Uiso 1 1 calc R U . . .
C61 C 0.57308(17) 0.59467(16) 0.2614(12) 0.080(3) Uani 1 1 d . . . . .
H61 H 0.583014 0.598580 0.198303 0.096 Uiso 1 1 calc R U . . .
C62 C 0.57313(16) 0.60802(14) 0.3494(12) 0.076(3) Uani 1 1 d . . . . .
H62 H 0.583357 0.620879 0.345242 0.091 Uiso 1 1 calc R U . . .
C63 C 0.55898(16) 0.60331(14) 0.4418(13) 0.078(3) Uani 1 1 d . . . . .
C64 C 0.54425(14) 0.58389(13) 0.4544(9) 0.063(2) Uani 1 1 d . . . . .
C65 C 0.56034(15) 0.62002(14) 0.5139(11) 0.070(3) Uani 1 1 d . . . . .
C66 C 0.54635(17) 0.62541(15) 0.5003(11) 0.076(3) Uani 1 1 d . . . . .
H66 H 0.534645 0.616978 0.457423 0.091 Uiso 1 1 calc R U . . .
C67 C 0.54919(16) 0.64237(15) 0.5469(12) 0.077(3) Uani 1 1 d . . . . .
H67 H 0.539732 0.645945 0.533810 0.092 Uiso 1 1 calc R U . . .
C68 C 0.56649(15) 0.65492(13) 0.6162(9) 0.065(2) Uani 1 1 d . . . . .
C69 C 0.57015(17) 0.67434(15) 0.6557(10) 0.071(3) Uani 1 1 d . . . . .
C70 C 0.57950(19) 0.64945(16) 0.6381(14) 0.091(4) Uani 1 1 d . . . . .
H70 H 0.590672 0.657165 0.688540 0.109 Uiso 1 1 calc R U . . .
C71 C 0.57607(16) 0.63198(15) 0.5841(12) 0.078(3) Uani 1 1 d . . . . .
H71 H 0.585449 0.628331 0.597849 0.094 Uiso 1 1 calc R U . . .
C72 C 0.54979(16) 0.53655(16) 0.2682(12) 0.077(3) Uani 1 1 d . . . . .
C73 C 0.56550(16) 0.54211(16) 0.3543(12) 0.076(3) Uani 1 1 d . . . . .
H73 H 0.565044 0.545782 0.442314 0.092 Uiso 1 1 calc R U . . .
C74 C 0.5814(2) 0.5420(2) 0.3070(15) 0.097(4) Uani 1 1 d . . . . .
H74 H 0.592279 0.546451 0.362825 0.117 Uiso 1 1 calc R U . . .
C75 C 0.58248(15) 0.53575(15) 0.1798(10) 0.068(2) Uani 1 1 d . . . . .
C76 C 0.60030(16) 0.53470(15) 0.1378(11) 0.074(3) Uani 1 1 d . . . . .
C77 C 0.56751(15) 0.53100(16) 0.0973(11) 0.072(3) Uani 1 1 d . . . . .
H77 H 0.568290 0.527965 0.008122 0.086 Uiso 1 1 calc R U . . .
C78 C 0.55154(15) 0.53057(14) 0.1416(9) 0.068(2) Uani 1 1 d . . . . .
H78 H 0.540868 0.525969 0.084073 0.082 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 O1 2.199(11) . ?
Yb1 O5 2.297(9) 9_554 ?
Yb1 O8 2.306(7) . ?
Yb1 O9 2.383(8) 14_456 ?
Yb1 O10 2.312(8) 14_456 ?
Yb1 O11 2.178(8) 10_666 ?
Yb1 O13 2.276(11) . ?
Yb1 C69 2.716(11) 14_456 ?
Yb2 O2 2.319(9) 5 ?
Yb2 O3 2.350(8) 16 ?
Yb2 O4 2.347(7) 16 ?
Yb2 O6 2.182(8) . ?
Yb2 O7 2.257(9) 5 ?
Yb2 O12 2.259(7) 14_455 ?
Yb2 O14 2.241(11) . ?
Yb2 C30 2.677(11) 16 ?
O1 C41 1.212(15) . ?
O2 C41 1.322(15) . ?
O3 C30 1.221(15) . ?
O4 C30 1.322(14) . ?
O5 C37 1.186(13) . ?
O6 C37 1.269(13) . ?
O7 C40 1.285(14) . ?
O8 C40 1.201(13) . ?
O9 C69 1.231(14) . ?
O10 C69 1.254(13) . ?
O11 C76 1.282(12) . ?
O12 C76 1.201(13) . ?
O13 H13A 0.8699 . ?
O13 H13B 0.8697 . ?
O14 H14A 0.8701 . ?
O14 H14B 0.8702 . ?
C1 C40 1.493(15) . ?
C1 C42 1.341(17) . ?
C1 C46 1.441(16) . ?
C2 C3 1.329(19) . ?
C2 C7 1.429(16) . ?
C2 C41 1.463(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(17) . ?
C5 C6 1.377(16) . ?
C5 C8 1.544(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.366(15) . ?
C8 C25 1.444(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.433(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.414(14) . ?
C12 C13 1.499(15) . ?
C12 C25 1.374(15) . ?
C13 C14 1.361(15) . ?
C13 C18 1.445(15) . ?
C14 C15 1.364(18) . ?
C14 C26 1.479(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.456(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.333(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.423(17) . ?
C18 C19 1.471(14) . ?
C19 C20 1.454(17) . ?
C19 C24 1.403(17) . ?
C20 C21 1.382(17) . ?
C20 C33 1.484(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.336(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.417(16) . ?
C24 C25 1.453(16) . ?
C26 C27 1.394(16) . ?
C26 C32 1.411(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.329(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.432(15) . ?
C29 C30 1.497(16) . ?
C29 C31 1.345(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.362(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(17) . ?
C33 C39 1.336(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.333(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.433(17) . ?
C36 C37 1.538(17) . ?
C36 C38 1.367(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.411(18) . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.387(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(16) . ?
C44 C45 1.431(17) . ?
C44 C47 1.501(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.352(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.400(16) . ?
C47 C52 1.396(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.410(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.422(16) . ?
C51 C52 1.419(14) . ?
C51 C64 1.445(15) . ?
C52 C53 1.504(15) . ?
C53 C54 1.377(15) . ?
C53 C58 1.416(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(17) . ?
C55 H55 0.9500 . ?
C55 C56 1.266(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(15) . ?
C57 C58 1.438(15) . ?
C57 C72 1.448(16) . ?
C58 C59 1.519(13) . ?
C59 C60 1.391(14) . ?
C59 C64 1.444(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.352(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.399(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(17) . ?
C63 C64 1.422(14) . ?
C63 C65 1.490(15) . ?
C65 C66 1.405(16) . ?
C65 C71 1.352(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.356(16) . ?
C67 H67 0.9500 . ?
C67 C68 1.434(14) . ?
C68 C69 1.497(14) . ?
C68 C70 1.345(17) . ?
C70 H70 0.9500 . ?
C70 C71 1.405(16) . ?
C71 H71 0.9500 . ?
C72 C73 1.417(16) . ?
C72 C78 1.408(16) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(17) . ?
C74 H74 0.9500 . ?
C74 C75 1.408(18) . ?
C75 C76 1.543(16) . ?
C75 C77 1.360(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.349(15) . ?
C78 H78 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O5 91.5(4) . 9_554 ?
O1 Yb1 O8 95.1(3) . . ?
O1 Yb1 O9 87.8(4) . 14_456 ?
O1 Yb1 O10 94.6(4) . 14_456 ?
O1 Yb1 O13 88.8(5) . . ?
O1 Yb1 C69 90.9(3) . 14_456 ?
O5 Yb1 O8 77.9(3) 9_554 . ?
O5 Yb1 O9 129.1(3) 9_554 14_456 ?
O5 Yb1 O10 75.0(3) 9_554 14_456 ?
O5 Yb1 C69 102.3(3) 9_554 14_456 ?
O8 Yb1 O9 152.8(3) . 14_456 ?
O8 Yb1 O10 151.5(3) . 14_456 ?
O8 Yb1 C69 174.0(3) . 14_456 ?
O9 Yb1 C69 26.9(3) 14_456 14_456 ?
O10 Yb1 O9 54.4(3) 14_456 14_456 ?
O10 Yb1 C69 27.4(3) 14_456 14_456 ?
O11 Yb1 O1 171.4(4) 10_666 . ?
O11 Yb1 O5 97.0(3) 10_666 9_554 ?
O11 Yb1 O8 87.9(3) 10_666 . ?
O11 Yb1 O9 85.9(3) 10_666 14_456 ?
O11 Yb1 O10 86.4(3) 10_666 14_456 ?
O11 Yb1 O13 84.3(4) 10_666 . ?
O11 Yb1 C69 86.1(3) 10_666 14_456 ?
O13 Yb1 O5 152.3(4) . 9_554 ?
O13 Yb1 O8 74.5(4) . . ?
O13 Yb1 O9 78.5(4) . 14_456 ?
O13 Yb1 O10 132.5(4) . 14_456 ?
O13 Yb1 C69 105.4(4) . 14_456 ?
O2 Yb2 O3 146.2(3) 5 16 ?
O2 Yb2 O4 156.8(3) 5 16 ?
O2 Yb2 C30 173.1(4) 5 16 ?
O3 Yb2 C30 27.1(3) 16 16 ?
O4 Yb2 O3 56.7(3) 16 16 ?
O4 Yb2 C30 29.6(3) 16 16 ?
O6 Yb2 O2 75.9(3) . 5 ?
O6 Yb2 O3 137.7(3) . 16 ?
O6 Yb2 O4 81.0(3) . 16 ?
O6 Yb2 O7 85.8(3) . 5 ?
O6 Yb2 O12 89.5(3) . 14_455 ?
O6 Yb2 O14 144.4(3) . . ?
O6 Yb2 C30 110.6(4) . 16 ?
O7 Yb2 O2 95.1(3) 5 5 ?
O7 Yb2 O3 86.4(3) 5 16 ?
O7 Yb2 O4 80.3(3) 5 16 ?
O7 Yb2 O12 162.2(3) 5 14_455 ?
O7 Yb2 C30 83.4(3) 5 16 ?
O12 Yb2 O2 100.5(3) 14_455 5 ?
O12 Yb2 O3 85.6(3) 14_455 16 ?
O12 Yb2 O4 81.9(3) 14_455 16 ?
O12 Yb2 C30 82.2(3) 14_455 16 ?
O14 Yb2 O2 70.7(3) . 5 ?
O14 Yb2 O3 76.9(3) . 16 ?
O14 Yb2 O4 132.4(3) . 16 ?
O14 Yb2 O7 108.7(4) . 5 ?
O14 Yb2 O12 84.9(4) . 14_455 ?
O14 Yb2 C30 103.4(4) . 16 ?
C41 O1 Yb1 149.0(13) . . ?
C41 O2 Yb2 132.7(7) . 9_554 ?
C30 O3 Yb2 91.5(7) . 16 ?
C30 O4 Yb2 89.2(7) . 16 ?
C37 O5 Yb1 132.9(8) . 5 ?
C37 O6 Yb2 167.8(7) . . ?
C40 O7 Yb2 132.1(7) . 9_554 ?
C40 O8 Yb1 139.4(8) . . ?
C69 O9 Yb1 91.8(7) . 15_556 ?
C69 O10 Yb1 94.5(7) . 15_556 ?
C76 O11 Yb1 157.0(8) . 10_666 ?
C76 O12 Yb2 165.5(8) . 15 ?
Yb1 O13 H13A 127.8 . . ?
Yb1 O13 H13B 127.7 . . ?
H13A O13 H13B 104.5 . . ?
Yb2 O14 H14A 127.5 . . ?
Yb2 O14 H14B 128.0 . . ?
H14A O14 H14B 104.5 . . ?
C42 C1 C40 124.1(10) . . ?
C42 C1 C46 118.4(11) . . ?
C46 C1 C40 117.5(11) . . ?
C3 C2 C7 120.5(11) . . ?
C3 C2 C41 122.1(12) . . ?
C7 C2 C41 117.5(11) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(13) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.5(12) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 118.8(11) . . ?
C4 C5 C8 118.6(10) . . ?
C6 C5 C8 121.7(10) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(11) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 120.5 . . ?
C6 C7 C2 119.1(10) . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C5 115.3(10) . . ?
C9 C8 C25 120.1(9) . . ?
C25 C8 C5 124.6(9) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.2(11) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.7(10) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(9) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 118.3(9) . . ?
C25 C12 C11 119.8(10) . . ?
C25 C12 C13 121.9(10) . . ?
C14 C13 C12 125.0(10) . . ?
C14 C13 C18 121.6(11) . . ?
C18 C13 C12 113.3(9) . . ?
C13 C14 C15 120.9(11) . . ?
C13 C14 C26 124.7(11) . . ?
C15 C14 C26 113.2(10) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(12) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.1(12) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 118.0 . . ?
C16 C17 C18 124.0(12) . . ?
C18 C17 H17 118.0 . . ?
C13 C18 C19 121.4(11) . . ?
C17 C18 C13 115.0(10) . . ?
C17 C18 C19 123.6(11) . . ?
C20 C19 C18 121.2(12) . . ?
C24 C19 C18 119.1(11) . . ?
C24 C19 C20 119.6(10) . . ?
C19 C20 C33 124.4(10) . . ?
C21 C20 C19 119.8(12) . . ?
C21 C20 C33 115.7(11) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(13) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(12) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 117.6 . . ?
C22 C23 C24 124.7(13) . . ?
C24 C23 H23 117.6 . . ?
C19 C24 C23 116.0(11) . . ?
C19 C24 C25 118.5(10) . . ?
C23 C24 C25 125.0(11) . . ?
C8 C25 C24 122.7(10) . . ?
C12 C25 C8 117.4(10) . . ?
C12 C25 C24 119.7(11) . . ?
C27 C26 C14 123.5(10) . . ?
C27 C26 C32 114.2(10) . . ?
C32 C26 C14 121.8(11) . . ?
C26 C27 H27 117.6 . . ?
C28 C27 C26 124.8(11) . . ?
C28 C27 H27 117.6 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.7(11) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 117.5(10) . . ?
C31 C29 C28 118.8(11) . . ?
C31 C29 C30 123.5(11) . . ?
O3 C30 Yb2 61.3(6) . 16 ?
O3 C30 O4 122.5(10) . . ?
O3 C30 C29 121.7(10) . . ?
O4 C30 Yb2 61.2(5) . 16 ?
O4 C30 C29 115.8(11) . . ?
C29 C30 Yb2 175.6(8) . 16 ?
C29 C31 H31 119.5 . . ?
C29 C31 C32 120.9(11) . . ?
C32 C31 H31 119.5 . . ?
C26 C32 H32 118.7 . . ?
C31 C32 C26 122.6(11) . . ?
C31 C32 H32 118.7 . . ?
C34 C33 C20 117.9(12) . . ?
C39 C33 C20 124.3(11) . . ?
C39 C33 C34 117.7(13) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.6(13) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(12) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 121.6(11) . . ?
C38 C36 C35 119.3(12) . . ?
C38 C36 C37 119.1(10) . . ?
O5 C37 O6 124.0(12) . . ?
O5 C37 C36 122.9(10) . . ?
O6 C37 C36 112.9(10) . . ?
C36 C38 H38 121.1 . . ?
C36 C38 C39 117.8(11) . . ?
C39 C38 H38 121.1 . . ?
C33 C39 C38 123.2(12) . . ?
C33 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
O7 C40 C1 120.1(10) . . ?
O8 C40 O7 124.3(10) . . ?
O8 C40 C1 115.6(10) . . ?
O1 C41 O2 123.5(12) . . ?
O1 C41 C2 121.7(12) . . ?
O2 C41 C2 114.7(10) . . ?
C1 C42 H42 117.6 . . ?
C1 C42 C43 124.8(12) . . ?
C43 C42 H42 117.6 . . ?
C42 C43 H43 121.1 . . ?
C42 C43 C44 117.8(12) . . ?
C44 C43 H43 121.1 . . ?
C43 C44 C45 118.2(10) . . ?
C43 C44 C47 121.1(10) . . ?
C45 C44 C47 120.4(10) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.7(11) . . ?
C46 C45 H45 118.7 . . ?
C1 C46 H46 121.0 . . ?
C45 C46 C1 118.0(11) . . ?
C45 C46 H46 121.0 . . ?
C48 C47 C44 112.6(10) . . ?
C52 C47 C44 128.4(10) . . ?
C52 C47 C48 118.9(10) . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.6(11) . . ?
C49 C48 H48 118.7 . . ?
C48 C49 H49 121.7 . . ?
C50 C49 C48 116.7(11) . . ?
C50 C49 H49 121.7 . . ?
C49 C50 H50 118.4 . . ?
C49 C50 C51 123.1(11) . . ?
C51 C50 H50 118.4 . . ?
C50 C51 C64 121.6(10) . . ?
C52 C51 C50 117.1(11) . . ?
C52 C51 C64 121.1(10) . . ?
C47 C52 C51 120.6(10) . . ?
C47 C52 C53 122.2(9) . . ?
C51 C52 C53 116.1(10) . . ?
C54 C53 C52 122.3(10) . . ?
C54 C53 C58 116.4(10) . . ?
C58 C53 C52 120.8(9) . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.7(12) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.7(12) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 117.6 . . ?
C55 C56 C57 124.8(11) . . ?
C57 C56 H56 117.6 . . ?
C56 C57 C58 115.2(10) . . ?
C56 C57 C72 117.8(10) . . ?
C58 C57 C72 126.7(9) . . ?
C53 C58 C57 120.9(9) . . ?
C53 C58 C59 117.8(9) . . ?
C57 C58 C59 121.3(10) . . ?
C60 C59 C58 118.8(9) . . ?
C60 C59 C64 122.5(9) . . ?
C64 C59 C58 118.5(9) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119.2(10) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(11) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 118.6 . . ?
C63 C62 C61 122.7(10) . . ?
C63 C62 H62 118.6 . . ?
C62 C63 C64 119.1(10) . . ?
C62 C63 C65 114.2(9) . . ?
C64 C63 C65 126.5(11) . . ?
C59 C64 C51 118.8(9) . . ?
C63 C64 C51 124.7(10) . . ?
C63 C64 C59 116.2(9) . . ?
C66 C65 C63 121.6(10) . . ?
C71 C65 C63 121.7(11) . . ?
C71 C65 C66 116.3(10) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.5(11) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.9(11) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C69 118.9(10) . . ?
C70 C68 C67 119.6(10) . . ?
C70 C68 C69 121.4(10) . . ?
O9 C69 Yb1 61.3(6) . 15_556 ?
O9 C69 O10 119.3(10) . . ?
O9 C69 C68 122.4(10) . . ?
O10 C69 Yb1 58.1(6) . 15_556 ?
O10 C69 C68 118.3(11) . . ?
C68 C69 Yb1 175.1(8) . 15_556 ?
C68 C70 H70 121.0 . . ?
C68 C70 C71 118.0(11) . . ?
C71 C70 H70 121.0 . . ?
C65 C71 C70 124.5(12) . . ?
C65 C71 H71 117.7 . . ?
C70 C71 H71 117.7 . . ?
C73 C72 C57 120.9(11) . . ?
C78 C72 C57 122.0(10) . . ?
C78 C72 C73 116.6(10) . . ?
C72 C73 H73 120.9 . . ?
C74 C73 C72 118.2(12) . . ?
C74 C73 H73 120.9 . . ?
C73 C74 H74 118.4 . . ?
C73 C74 C75 123.2(12) . . ?
C75 C74 H74 118.4 . . ?
C74 C75 C76 120.0(10) . . ?
C77 C75 C74 117.7(11) . . ?
C77 C75 C76 122.3(9) . . ?
O11 C76 C75 116.4(10) . . ?
O12 C76 O11 123.8(11) . . ?
O12 C76 C75 119.8(9) . . ?
C75 C77 H77 119.9 . . ?
C78 C77 C75 120.2(10) . . ?
C78 C77 H77 119.9 . . ?
C72 C78 H78 118.1 . . ?
C77 C78 C72 123.8(10) . . ?
C77 C78 H78 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C41 O2 -89(2) . . . . ?
Yb1 O1 C41 C2 88(2) . . . . ?
Yb1 O5 C37 O6 -13.1(15) 5 . . . ?
Yb1 O5 C37 C36 172.9(6) 5 . . . ?
Yb1 O8 C40 O7 -19(2) . . . . ?
Yb1 O8 C40 C1 159.7(9) . . . . ?
Yb1 O9 C69 O10 -1.5(10) 15_556 . . . ?
Yb1 O9 C69 C68 176.2(9) 15_556 . . . ?
Yb1 O10 C69 O9 1.5(11) 15_556 . . . ?
Yb1 O10 C69 C68 -176.2(8) 15_556 . . . ?
Yb1 O11 C76 O12 -121.1(19) 10_666 . . . ?
Yb1 O11 C76 C75 57(2) 10_666 . . . ?
Yb2 O2 C41 O1 17(2) 9_554 . . . ?
Yb2 O2 C41 C2 -159.7(9) 9_554 . . . ?
Yb2 O3 C30 O4 3.0(11) 16 . . . ?
Yb2 O3 C30 C29 -176.4(9) 16 . . . ?
Yb2 O4 C30 O3 -3.0(11) 16 . . . ?
Yb2 O4 C30 C29 176.4(8) 16 . . . ?
Yb2 O6 C37 O5 77(4) . . . . ?
Yb2 O6 C37 C36 -109(4) . . . . ?
Yb2 O7 C40 O8 -70.8(16) 9_554 . . . ?
Yb2 O7 C40 C1 110.1(11) 9_554 . . . ?
Yb2 O12 C76 O11 77(3) 15 . . . ?
Yb2 O12 C76 C75 -101(3) 15 . . . ?
C1 C42 C43 C44 1(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C2 C7 C6 1(2) . . . . ?
C3 C2 C41 O1 -171.9(16) . . . . ?
C3 C2 C41 O2 5(2) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C3 C4 C5 C8 172.9(13) . . . . ?
C4 C5 C6 C7 -4.9(19) . . . . ?
C4 C5 C8 C9 -49.0(17) . . . . ?
C4 C5 C8 C25 129.3(13) . . . . ?
C5 C6 C7 C2 3.0(18) . . . . ?
C5 C8 C9 C10 179.7(11) . . . . ?
C5 C8 C25 C12 166.6(10) . . . . ?
C5 C8 C25 C24 -19.5(17) . . . . ?
C6 C5 C8 C9 120.6(13) . . . . ?
C6 C5 C8 C25 -61.1(17) . . . . ?
C7 C2 C3 C4 -3(2) . . . . ?
C7 C2 C41 O1 9(2) . . . . ?
C7 C2 C41 O2 -173.9(12) . . . . ?
C8 C5 C6 C7 -174.4(11) . . . . ?
C8 C9 C10 C11 8.1(18) . . . . ?
C9 C8 C25 C12 -15.1(16) . . . . ?
C9 C8 C25 C24 158.7(11) . . . . ?
C9 C10 C11 C12 -3.9(17) . . . . ?
C10 C11 C12 C13 169.4(10) . . . . ?
C10 C11 C12 C25 -10.0(16) . . . . ?
C11 C12 C13 C14 -19.9(16) . . . . ?
C11 C12 C13 C18 163.2(9) . . . . ?
C11 C12 C25 C8 19.1(16) . . . . ?
C11 C12 C25 C24 -155.0(10) . . . . ?
C12 C13 C14 C15 -175.8(11) . . . . ?
C12 C13 C14 C26 -8.9(17) . . . . ?
C12 C13 C18 C17 172.7(10) . . . . ?
C12 C13 C18 C19 -5.5(14) . . . . ?
C13 C12 C25 C8 -160.3(10) . . . . ?
C13 C12 C25 C24 25.6(16) . . . . ?
C13 C14 C15 C16 -0.3(19) . . . . ?
C13 C14 C26 C27 -56.8(16) . . . . ?
C13 C14 C26 C32 132.0(12) . . . . ?
C13 C18 C19 C20 -160.2(11) . . . . ?
C13 C18 C19 C24 20.2(15) . . . . ?
C14 C13 C18 C17 -4.3(15) . . . . ?
C14 C13 C18 C19 177.6(10) . . . . ?
C14 C15 C16 C17 4(2) . . . . ?
C14 C26 C27 C28 -172.9(11) . . . . ?
C14 C26 C32 C31 173.8(11) . . . . ?
C15 C14 C26 C27 111.0(13) . . . . ?
C15 C14 C26 C32 -60.3(15) . . . . ?
C15 C16 C17 C18 -8(2) . . . . ?
C16 C17 C18 C13 8.0(18) . . . . ?
C16 C17 C18 C19 -173.9(13) . . . . ?
C17 C18 C19 C20 21.8(17) . . . . ?
C17 C18 C19 C24 -157.8(11) . . . . ?
C18 C13 C14 C15 0.8(17) . . . . ?
C18 C13 C14 C26 167.7(10) . . . . ?
C18 C19 C20 C21 -176.6(12) . . . . ?
C18 C19 C20 C33 7.2(18) . . . . ?
C18 C19 C24 C23 175.6(11) . . . . ?
C18 C19 C24 C25 -12.5(15) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C19 C20 C33 C34 63.8(17) . . . . ?
C19 C20 C33 C39 -118.4(14) . . . . ?
C19 C24 C25 C8 176.4(10) . . . . ?
C19 C24 C25 C12 -9.8(16) . . . . ?
C20 C19 C24 C23 -3.9(17) . . . . ?
C20 C19 C24 C25 168.0(10) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C20 C33 C34 C35 178.2(12) . . . . ?
C20 C33 C39 C38 -179.7(12) . . . . ?
C21 C20 C33 C34 -112.5(14) . . . . ?
C21 C20 C33 C39 65.3(18) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C19 2(2) . . . . ?
C22 C23 C24 C25 -168.8(14) . . . . ?
C23 C24 C25 C8 -12.4(18) . . . . ?
C23 C24 C25 C12 161.3(12) . . . . ?
C24 C19 C20 C21 2.9(18) . . . . ?
C24 C19 C20 C33 -173.2(11) . . . . ?
C25 C8 C9 C10 1.3(18) . . . . ?
C25 C12 C13 C14 159.4(11) . . . . ?
C25 C12 C13 C18 -17.4(15) . . . . ?
C26 C14 C15 C16 -168.6(12) . . . . ?
C26 C27 C28 C29 0.2(18) . . . . ?
C27 C26 C32 C31 1.9(17) . . . . ?
C27 C28 C29 C30 176.4(10) . . . . ?
C27 C28 C29 C31 -0.1(17) . . . . ?
C28 C29 C30 O3 -6.7(16) . . . . ?
C28 C29 C30 O4 174.0(9) . . . . ?
C28 C29 C31 C32 0.9(18) . . . . ?
C29 C31 C32 C26 -1.8(19) . . . . ?
C30 C29 C31 C32 -175.4(11) . . . . ?
C31 C29 C30 O3 169.7(12) . . . . ?
C31 C29 C30 O4 -9.7(15) . . . . ?
C32 C26 C27 C28 -1.1(17) . . . . ?
C33 C20 C21 C22 176.3(13) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C33 C39 C38 -1.8(19) . . . . ?
C34 C35 C36 C37 178.5(11) . . . . ?
C34 C35 C36 C38 -0.5(18) . . . . ?
C35 C36 C37 O5 176.6(10) . . . . ?
C35 C36 C37 O6 2.0(14) . . . . ?
C35 C36 C38 C39 -0.9(17) . . . . ?
C36 C38 C39 C33 2.2(19) . . . . ?
C37 C36 C38 C39 180.0(10) . . . . ?
C38 C36 C37 O5 -4.4(16) . . . . ?
C38 C36 C37 O6 -178.9(10) . . . . ?
C39 C33 C34 C35 0(2) . . . . ?
C40 C1 C42 C43 178.7(13) . . . . ?
C40 C1 C46 C45 179.4(12) . . . . ?
C41 C2 C3 C4 178.2(14) . . . . ?
C41 C2 C7 C6 179.9(12) . . . . ?
C42 C1 C40 O7 173.5(13) . . . . ?
C42 C1 C40 O8 -6(2) . . . . ?
C42 C1 C46 C45 -1(2) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C42 C43 C44 C47 175.7(12) . . . . ?
C43 C44 C45 C46 -4(2) . . . . ?
C43 C44 C47 C48 -67.2(16) . . . . ?
C43 C44 C47 C52 116.8(14) . . . . ?
C44 C45 C46 C1 3(2) . . . . ?
C44 C47 C48 C49 -179.4(11) . . . . ?
C44 C47 C52 C51 169.9(11) . . . . ?
C44 C47 C52 C53 -22.0(17) . . . . ?
C45 C44 C47 C48 106.9(13) . . . . ?
C45 C44 C47 C52 -69.1(17) . . . . ?
C46 C1 C40 O7 -6.7(18) . . . . ?
C46 C1 C40 O8 174.1(12) . . . . ?
C46 C1 C42 C43 -1(2) . . . . ?
C47 C44 C45 C46 -177.8(12) . . . . ?
C47 C48 C49 C50 5.6(18) . . . . ?
C47 C52 C53 C54 -8.9(16) . . . . ?
C47 C52 C53 C58 179.5(9) . . . . ?
C48 C47 C52 C51 -5.9(16) . . . . ?
C48 C47 C52 C53 162.2(10) . . . . ?
C48 C49 C50 C51 0.6(17) . . . . ?
C49 C50 C51 C52 -8.9(17) . . . . ?
C49 C50 C51 C64 165.9(11) . . . . ?
C50 C51 C52 C47 11.5(15) . . . . ?
C50 C51 C52 C53 -157.3(10) . . . . ?
C50 C51 C64 C59 165.4(10) . . . . ?
C50 C51 C64 C63 -21.2(17) . . . . ?
C51 C52 C53 C54 159.6(11) . . . . ?
C51 C52 C53 C58 -12.0(14) . . . . ?
C52 C47 C48 C49 -3.0(18) . . . . ?
C52 C51 C64 C59 -20.0(15) . . . . ?
C52 C51 C64 C63 153.3(11) . . . . ?
C52 C53 C54 C55 -174.0(11) . . . . ?
C52 C53 C58 C57 169.4(9) . . . . ?
C52 C53 C58 C59 -10.8(14) . . . . ?
C53 C54 C55 C56 5(2) . . . . ?
C53 C58 C59 C60 -155.7(10) . . . . ?
C53 C58 C59 C64 19.0(14) . . . . ?
C54 C53 C58 C57 -2.6(15) . . . . ?
C54 C53 C58 C59 177.2(10) . . . . ?
C54 C55 C56 C57 -2(2) . . . . ?
C55 C56 C57 C58 -2.5(18) . . . . ?
C55 C56 C57 C72 172.1(13) . . . . ?
C56 C57 C58 C53 4.8(15) . . . . ?
C56 C57 C58 C59 -174.9(10) . . . . ?
C56 C57 C72 C73 -112.9(13) . . . . ?
C56 C57 C72 C78 58.6(15) . . . . ?
C57 C58 C59 C60 24.0(14) . . . . ?
C57 C58 C59 C64 -161.2(10) . . . . ?
C57 C72 C73 C74 174.7(11) . . . . ?
C57 C72 C78 C77 -176.0(10) . . . . ?
C58 C53 C54 C55 -2.1(17) . . . . ?
C58 C57 C72 C73 61.1(16) . . . . ?
C58 C57 C72 C78 -127.4(12) . . . . ?
C58 C59 C60 C61 -179.0(10) . . . . ?
C58 C59 C64 C51 -4.2(14) . . . . ?
C58 C59 C64 C63 -178.1(9) . . . . ?
C59 C60 C61 C62 -4.1(17) . . . . ?
C60 C59 C64 C51 170.4(10) . . . . ?
C60 C59 C64 C63 -3.5(15) . . . . ?
C60 C61 C62 C63 -1.0(19) . . . . ?
C61 C62 C63 C64 3.9(18) . . . . ?
C61 C62 C63 C65 -172.5(11) . . . . ?
C62 C63 C64 C51 -175.0(11) . . . . ?
C62 C63 C64 C59 -1.6(16) . . . . ?
C62 C63 C65 C66 114.0(12) . . . . ?
C62 C63 C65 C71 -58.6(16) . . . . ?
C63 C65 C66 C67 -168.3(11) . . . . ?
C63 C65 C71 C70 170.2(12) . . . . ?
C64 C51 C52 C47 -163.3(10) . . . . ?
C64 C51 C52 C53 27.9(14) . . . . ?
C64 C59 C60 C61 6.4(16) . . . . ?
C64 C63 C65 C66 -62.1(17) . . . . ?
C64 C63 C65 C71 125.4(13) . . . . ?
C65 C63 C64 C51 0.8(19) . . . . ?
C65 C63 C64 C59 174.3(11) . . . . ?
C65 C66 C67 C68 -2.3(17) . . . . ?
C66 C65 C71 C70 -2.8(18) . . . . ?
C66 C67 C68 C69 174.3(10) . . . . ?
C66 C67 C68 C70 -2.2(17) . . . . ?
C67 C68 C69 O9 0.7(16) . . . . ?
C67 C68 C69 O10 178.4(10) . . . . ?
C67 C68 C70 C71 4.1(18) . . . . ?
C68 C70 C71 C65 -2(2) . . . . ?
C69 C68 C70 C71 -172.4(11) . . . . ?
C70 C68 C69 O9 177.1(11) . . . . ?
C70 C68 C69 O10 -5.2(16) . . . . ?
C71 C65 C66 C67 4.7(17) . . . . ?
C72 C57 C58 C53 -169.3(10) . . . . ?
C72 C57 C58 C59 11.0(16) . . . . ?
C72 C73 C74 C75 -3.5(19) . . . . ?
C73 C72 C78 C77 -4.1(16) . . . . ?
C73 C74 C75 C76 -175.4(11) . . . . ?
C73 C74 C75 C77 5.4(19) . . . . ?
C74 C75 C76 O11 4.9(16) . . . . ?
C74 C75 C76 O12 -177.0(11) . . . . ?
C74 C75 C77 C78 -6.4(17) . . . . ?
C75 C77 C78 C72 6.2(17) . . . . ?
C76 C75 C77 C78 174.3(10) . . . . ?
C77 C75 C76 O11 -175.9(10) . . . . ?
C77 C75 C76 O12 2.2(16) . . . . ?
C78 C72 C73 C74 2.7(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.028 -0.548 -0.627 33875.2 4289.1 ?
2 0.033 0.549 0.402 30.8 0.0 ?
3 0.117 0.817 0.736 30.8 0.0 ?
4 0.151 0.366 -0.069 30.8 0.0 ?
5 0.183 0.300 0.736 30.8 0.0 ?
6 0.216 0.849 0.931 30.8 0.0 ?
7 0.300 0.117 0.264 30.8 0.0 ?
8 0.366 0.216 0.069 30.8 0.0 ?
9 0.451 0.484 0.402 30.8 0.0 ?
10 0.484 0.033 0.598 30.8 0.0 ?
11 0.516 0.967 0.402 30.8 0.0 ?
12 0.549 0.516 0.598 30.8 0.0 ?
13 0.634 0.784 0.931 30.8 0.0 ?
14 0.700 0.883 0.736 30.8 0.0 ?
15 0.784 0.151 0.069 30.8 0.0 ?
16 0.817 0.700 0.264 30.8 0.0 ?
17 0.849 0.634 0.069 30.8 0.0 ?
18 0.883 0.183 0.264 30.8 0.0 ?
19 0.967 0.451 0.598 30.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.021 8790 1767 ' '
2 0.000 0.333 0.658 1195 342 ' '
3 0.000 0.667 0.584 1193 342 ' '
4 0.033 0.549 0.404 29 1 ' '
5 0.333 0.667 0.763 8783 1766 ' '
6 0.117 0.817 0.737 30 1 ' '
7 0.150 0.366 0.929 29 1 ' '
8 0.183 0.300 0.737 29 1 ' '
9 0.216 0.850 0.929 29 1 ' '
10 0.333 0.333 0.303 1193 342 ' '
11 0.333 0.000 0.684 1196 342 ' '
12 0.300 0.117 0.263 29 1 ' '
13 0.366 0.216 0.071 30 1 ' '
14 0.666 0.333 0.429 8783 1766 ' '
15 0.451 0.483 0.404 29 1 ' '
16 0.483 0.033 0.596 29 1 ' '
17 0.517 0.967 0.404 29 1 ' '
18 0.549 0.517 0.596 30 1 ' '
19 0.667 1.000 0.969 1198 342 ' '
20 0.667 0.667 0.351 1196 342 ' '
21 0.634 0.784 0.929 29 1 ' '
22 0.699 0.883 0.737 29 1 ' '
23 0.784 0.150 0.071 29 1 ' '
24 0.817 0.699 0.263 30 1 ' '
25 0.850 0.634 0.071 29 1 ' '
26 0.883 0.183 0.262 29 1 ' '
27 0.967 0.451 0.596 30 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
