# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
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data_1-Sm_do_mo_BW307_0m
_database_code_depnum_ccdc_archive 'CCDC 1852183'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H112 O6 Sm4'
_chemical_formula_weight         1819.13

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'
Sm Sm -0.1638 3.4418 '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                   12.252(6)
_cell_length_b                   12.490(8)
_cell_length_c                   12.826(5)
_cell_angle_alpha                84.442(17)
_cell_angle_beta                 77.873(10)
_cell_angle_gamma                80.73(6)
_cell_volume                     1889.8(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    110
_cell_measurement_theta_min      6.915
_cell_measurement_theta_max      30.055

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    3.113
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_T_max  0.6513
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus-tube
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62022
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.627
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9361
_reflns_number_gt                7639
_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       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+2.4421P] 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         9361
_refine_ls_number_parameters     492
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
C1 C 0.4385(3) 0.4266(2) 0.6772(3) 0.0205(7) Uani 1 1 d . . . . .
H1A H 0.4828 0.4217 0.7342 0.025 Uiso 1 1 calc R U . . .
H1B H 0.4893 0.4394 0.6077 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3495(3) 0.5134(2) 0.6934(2) 0.0152(6) Uani 1 1 d . . . . .
C3 C 0.2967(3) 0.5469(2) 0.7987(3) 0.0194(7) Uani 1 1 d . . . . .
H3 H 0.3290 0.5153 0.8577 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2013(3) 0.6231(3) 0.8173(3) 0.0223(7) Uani 1 1 d . . . . .
H4 H 0.1666 0.6390 0.8887 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1550(3) 0.6769(3) 0.7333(3) 0.0235(7) Uani 1 1 d . . . . .
H5 H 0.0890 0.7292 0.7465 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2078(3) 0.6524(3) 0.6287(3) 0.0222(7) Uani 1 1 d . . . . .
H6 H 0.1781 0.6896 0.5704 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3023(3) 0.5750(2) 0.6093(3) 0.0190(7) Uani 1 1 d . . . . .
H7 H 0.3375 0.5622 0.5373 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6682(3) -0.0034(2) 0.2926(3) 0.0204(7) Uani 1 1 d . . . . .
H8A H 0.6078 -0.0013 0.3528 0.024 Uiso 1 1 calc R U . . .
H8B H 0.6569 -0.0204 0.2254 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7750(3) 0.0189(2) 0.3030(3) 0.0176(6) Uani 1 1 d . . . . .
C10 C 0.7975(3) 0.0449(2) 0.4012(3) 0.0193(7) Uani 1 1 d . . . . .
H10 H 0.7376 0.0507 0.4618 0.023 Uiso 1 1 calc R U . . .
C11 C 0.9037(3) 0.0621(3) 0.4121(3) 0.0249(8) Uani 1 1 d . . . . .
H11 H 0.9151 0.0771 0.4799 0.030 Uiso 1 1 calc R U . . .
C12 C 0.9929(3) 0.0578(3) 0.3259(3) 0.0297(8) Uani 1 1 d . . . . .
H12 H 1.0658 0.0680 0.3340 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9734(3) 0.0384(3) 0.2280(3) 0.0285(8) Uani 1 1 d . . . . .
H13 H 1.0336 0.0372 0.1676 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8684(3) 0.0206(3) 0.2153(3) 0.0243(7) Uani 1 1 d . . . . .
H14 H 0.8583 0.0091 0.1460 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5280(3) 0.1956(3) 0.4986(3) 0.0185(7) Uani 1 1 d . . . . .
H15B H 0.542(3) 0.126(3) 0.518(3) 0.029(10) Uiso 1 1 d . . . . .
H15A H 0.569(4) 0.243(4) 0.516(4) 0.060(15) Uiso 1 1 d . . . . .
C16 C 0.4353(3) 0.2330(2) 0.4492(2) 0.0164(6) Uani 1 1 d . . . . .
C17 C 0.4118(3) 0.3430(3) 0.4099(3) 0.0203(7) Uani 1 1 d . . . . .
H17 H 0.4599 0.3931 0.4173 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3205(3) 0.3790(3) 0.3609(3) 0.0285(8) Uani 1 1 d . . . . .
H18 H 0.3072 0.4530 0.3357 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2486(3) 0.3087(3) 0.3482(3) 0.0332(9) Uani 1 1 d . . . . .
H19 H 0.1864 0.3336 0.3143 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2692(3) 0.2008(3) 0.3861(3) 0.0315(9) Uani 1 1 d . . . . .
H20 H 0.2199 0.1519 0.3787 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3593(3) 0.1635(3) 0.4341(3) 0.0240(7) Uani 1 1 d . . . . .
H21 H 0.3714 0.0889 0.4581 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5175(5) 0.2885(8) 0.1301(5) 0.0305(16) Uani 0.668(13) 1 d . . P A 1
H22A H 0.4623 0.2388 0.1295 0.037 Uiso 0.668(13) 1 calc R U P A 1
H22B H 0.4807 0.3651 0.1302 0.037 Uiso 0.668(13) 1 calc R U P A 1
C22A C 0.5118(12) 0.2331(16) 0.1441(11) 0.0305(16) Uani 0.332(13) 1 d . . P A 2
H22C H 0.4939 0.1605 0.1349 0.037 Uiso 0.332(13) 1 calc R U P A 2
H22D H 0.4427 0.2875 0.1555 0.037 Uiso 0.332(13) 1 calc R U P A 2
C23 C 0.6115(3) 0.2711(3) 0.0541(3) 0.0312(9) Uani 1 1 d . . . . .
C24 C 0.6973(3) 0.1820(3) 0.0415(3) 0.0296(8) Uani 1 1 d . . . . .
H24 H 0.6848 0.1171 0.0844 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7975(4) 0.1826(4) -0.0283(3) 0.0467(12) Uani 1 1 d . . . . .
H25 H 0.8518 0.1188 -0.0306 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8232(4) 0.2682(5) -0.0937(4) 0.0543(13) Uani 1 1 d . . . . .
H26 H 0.8936 0.2657 -0.1422 0.065 Uiso 1 1 calc R U . . .
C27 C 0.7461(5) 0.3589(4) -0.0889(3) 0.0516(14) Uani 1 1 d . . . . .
H27 H 0.7638 0.4209 -0.1346 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6407(5) 0.3650(4) -0.0188(4) 0.0520(14) Uani 1 1 d . . . . .
H28 H 0.5882 0.4299 -0.0187 0.062 Uiso 1 1 calc R U . . .
C29A C 0.0826(6) 0.3928(5) 0.7223(5) 0.0123(12) Uani 0.5 1 d . U P B 1
H29A H 0.1303 0.4502 0.7198 0.015 Uiso 0.5 1 calc R U P B 1
H29B H 0.0474 0.3743 0.7973 0.015 Uiso 0.5 1 calc R U P B 1
C30A C -0.0089(10) 0.4259(8) 0.6479(10) 0.043(2) Uani 0.5 1 d . U P B 1
H30A H -0.0824 0.4558 0.6912 0.051 Uiso 0.5 1 calc R U P B 1
H30B H 0.0158 0.4822 0.5919 0.051 Uiso 0.5 1 calc R U P B 1
C31A C -0.0209(10) 0.3241(9) 0.5964(9) 0.039(2) Uani 0.5 1 d . U P B 1
H31A H -0.0037 0.3345 0.5175 0.047 Uiso 0.5 1 calc R U P B 1
H31B H -0.0979 0.3049 0.6198 0.047 Uiso 0.5 1 calc R U P B 1
C29B C 0.1057(9) 0.4048(8) 0.6594(11) 0.060(3) Uani 0.5 1 d . U P B 2
H29C H 0.1246 0.4325 0.7222 0.072 Uiso 0.5 1 calc R U P B 2
H29D H 0.1586 0.4324 0.5970 0.072 Uiso 0.5 1 calc R U P B 2
C30B C 0.0126(9) 0.4616(8) 0.6515(10) 0.041(2) Uani 0.5 1 d . U P B 2
H30C H 0.0258 0.5225 0.5972 0.049 Uiso 0.5 1 calc R U P B 2
H30D H -0.0227 0.4929 0.7208 0.049 Uiso 0.5 1 calc R U P B 2
C31B C -0.0695(6) 0.3931(5) 0.6192(6) 0.0216(13) Uani 0.5 1 d . U P B 2
H31C H -0.1245 0.3723 0.6833 0.026 Uiso 0.5 1 calc R U P B 2
H31D H -0.1118 0.4370 0.5681 0.026 Uiso 0.5 1 calc R U P B 2
C32B C -0.0026(8) 0.2917(7) 0.5682(8) 0.0235(19) Uani 0.5 1 d . U P B 2
H32A H -0.0549 0.2439 0.5554 0.028 Uiso 0.5 1 calc R U P B 2
H32B H 0.0442 0.3122 0.4986 0.028 Uiso 0.5 1 calc R U P B 2
C33 C 0.0693(3) 0.2340(3) 0.6381(3) 0.0289(8) Uani 1 1 d . U . . .
H33A H 0.0334 0.1900 0.7005 0.035 Uiso 0.5 1 calc R U P B 1
H33B H 0.1085 0.1852 0.5812 0.035 Uiso 0.5 1 calc R U P B 1
H33C H 0.0206 0.2074 0.7042 0.035 Uiso 0.5 1 calc R U P B 2
H33D H 0.1138 0.1695 0.6025 0.035 Uiso 0.5 1 calc R U P B 2
C39 C 0.3126(3) 0.2843(3) 0.9621(3) 0.0247(7) Uani 1 1 d . . . . .
H39A H 0.3762 0.3234 0.9272 0.030 Uiso 1 1 calc R U . . .
H39B H 0.3433 0.2181 1.0015 0.030 Uiso 1 1 calc R U . . .
C40 C 0.2299(3) 0.3562(3) 1.0397(3) 0.0344(9) Uani 1 1 d . . . . .
H40A H 0.2687 0.3745 1.0946 0.041 Uiso 1 1 calc R U . . .
H40B H 0.2042 0.4250 1.0008 0.041 Uiso 1 1 calc R U . . .
C41B C 0.1306(4) 0.3045(4) 1.0931(4) 0.0494(12) Uani 1 1 d . . . . .
H41C H 0.1537 0.2403 1.1393 0.059 Uiso 1 1 calc R U . . .
H41D H 0.0752 0.3564 1.1380 0.059 Uiso 1 1 calc R U . . .
C42B C 0.0810(4) 0.2717(4) 1.0095(3) 0.0496(12) Uani 1 1 d . . . . .
H42C H 0.0494 0.3377 0.9704 0.060 Uiso 1 1 calc R U . . .
H42D H 0.0180 0.2314 1.0432 0.060 Uiso 1 1 calc R U . . .
C43B C 0.1624(3) 0.2028(3) 0.9324(3) 0.0344(9) Uani 1 1 d . . . . .
H43A H 0.1883 0.1335 0.9702 0.041 Uiso 1 1 calc R U . . .
H43B H 0.1237 0.1856 0.8769 0.041 Uiso 1 1 calc R U . . .
O1 O 0.14591(19) 0.29594(19) 0.6677(2) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.51860(19) 0.16283(19) 0.77778(18) 0.0218(5) Uani 1 1 d . . . . .
C34 C 0.6289(3) 0.1963(3) 0.7455(3) 0.0236(7) Uani 1 1 d . . . . .
H34A H 0.6451 0.2355 0.8028 0.028 Uiso 1 1 calc R U . . .
H34B H 0.6318 0.2458 0.6801 0.028 Uiso 1 1 calc R U . . .
C35 C 0.7144(3) 0.0966(3) 0.7244(3) 0.0326(9) Uani 1 1 d . . . . .
H35A H 0.7904 0.1084 0.7316 0.039 Uiso 0.5 1 calc R U P C 1
H35B H 0.7183 0.0703 0.6532 0.039 Uiso 0.5 1 calc R U P C 1
H35C H 0.7066 0.0683 0.6573 0.039 Uiso 0.5 1 calc R U P D 2
H35D H 0.7904 0.1185 0.7122 0.039 Uiso 0.5 1 calc R U P D 2
C36A C 0.6584(9) 0.0148(8) 0.8212(9) 0.034(2) Uani 0.5 1 d . U P E 1
H36A H 0.6563 -0.0566 0.7948 0.041 Uiso 0.5 1 calc R U P E 1
H36B H 0.7014 0.0035 0.8796 0.041 Uiso 0.5 1 calc R U P E 1
C37A C 0.5369(16) 0.0749(16) 0.8599(18) 0.042(5) Uani 0.5 1 d . U P E 1
H37A H 0.4807 0.0246 0.8671 0.050 Uiso 0.5 1 calc R U P E 1
H37B H 0.5304 0.1050 0.9299 0.050 Uiso 0.5 1 calc R U P E 1
C36B C 0.7090(8) 0.0099(10) 0.8052(9) 0.034(2) Uani 0.5 1 d . U P E 2
H36C H 0.7361 0.0300 0.8671 0.040 Uiso 0.5 1 calc R U P E 2
H36D H 0.7587 -0.0558 0.7772 0.040 Uiso 0.5 1 calc R U P E 2
C37B C 0.5888(7) -0.0147(6) 0.8411(6) 0.0281(15) Uani 0.5 1 d . U P E 2
H37C H 0.5656 -0.0466 0.7830 0.034 Uiso 0.5 1 calc R U P E 2
H37D H 0.5838 -0.0676 0.9040 0.034 Uiso 0.5 1 calc R U P E 2
C38B C 0.5140(15) 0.0880(14) 0.8689(14) 0.022(3) Uani 0.5 1 d . U P E 2
H38C H 0.4355 0.0733 0.8951 0.027 Uiso 0.5 1 calc R U P E 2
H38D H 0.5379 0.1198 0.9268 0.027 Uiso 0.5 1 calc R U P E 2
O3 O 0.25871(19) 0.25367(19) 0.88156(17) 0.0223(5) Uani 1 1 d . . . . .
Sm1 Sm 0.35235(2) 0.23320(2) 0.67993(2) 0.01254(4) Uani 1 1 d . . . . .
Sm2 Sm 0.64007(2) 0.23215(2) 0.28452(2) 0.01391(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.405(4) . ?
C1 Sm1 2.782(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.431(4) . ?
C2 C3 1.440(4) . ?
C3 C4 1.377(5) . ?
C3 Sm2 3.021(4) 2_666 ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 Sm2 2.892(3) 2_666 ?
C4 H4 0.9500 . ?
C5 C6 1.401(5) . ?
C5 Sm2 2.877(4) 2_666 ?
C5 H5 0.9500 . ?
C6 C7 1.379(5) . ?
C6 Sm2 2.973(3) 2_666 ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 Sm2 2.901(4) . ?
C8 Sm1 2.903(4) 2_656 ?
C8 Sm1 6.282(4) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C9 C10 1.423(4) . ?
C9 C14 1.428(5) . ?
C9 Sm2 2.916(4) . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.409(5) . ?
C15 Sm2 2.830(3) . ?
C15 Sm1 2.836(3) . ?
C15 H15B 0.88(4) . ?
C15 H15A 0.90(5) . ?
C16 C17 1.423(4) . ?
C16 C21 1.423(5) . ?
C16 Sm2 2.920(3) . ?
C16 Sm1 2.920(3) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.347(7) . ?
C22 Sm2 2.704(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22A C23 1.593(15) . ?
C22A Sm2 2.626(14) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23 C24 1.398(5) . ?
C23 C28 1.470(6) . ?
C23 Sm2 3.032(4) . ?
C24 C25 1.360(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.330(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.350(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.406(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29A O1 1.479(7) . ?
C29A C30A 1.601(12) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.528(14) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C33 1.583(11) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C29B C30B 1.261(14) . ?
C29B O1 1.372(10) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.561(10) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.518(9) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33 1.449(9) . ?
C32B H32A 0.9900 . ?
C32B H32B 0.9900 . ?
C33 O1 1.437(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C39 O3 1.447(4) . ?
C39 C40 1.509(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41B 1.478(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41B C42B 1.457(6) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C43B 1.479(6) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B O3 1.435(4) . ?
C43B H43A 0.9900 . ?
C43B H43B 0.9900 . ?
O1 Sm1 2.557(3) . ?
O2 C38B 1.42(2) . ?
O2 C34 1.444(4) . ?
O2 C37A 1.47(2) . ?
O2 Sm1 2.604(2) . ?
C34 C35 1.500(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36B 1.424(12) . ?
C35 C36A 1.636(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36A C37A 1.56(2) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C36B C37B 1.519(12) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.479(15) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
O3 Sm1 2.618(2) . ?
Sm1 C8 2.903(4) 2_656 ?
Sm2 C5 2.877(4) 2_666 ?
Sm2 C4 2.892(4) 2_666 ?
Sm2 C6 2.973(3) 2_666 ?
Sm2 C3 3.021(4) 2_666 ?

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
C2 C1 Sm1 109.7(2) . . ?
C2 C1 H1A 109.7 . . ?
Sm1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
Sm1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 C7 124.2(3) . . ?
C1 C2 C3 121.8(3) . . ?
C7 C2 C3 114.1(3) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 Sm2 71.37(18) . 2_666 ?
C2 C3 Sm2 85.54(18) . 2_666 ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
Sm2 C3 H3 114.4 2_666 . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 Sm2 81.80(19) . 2_666 ?
C5 C4 Sm2 75.46(19) . 2_666 ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
Sm2 C4 H4 113.6 2_666 . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 Sm2 76.68(19) . 2_666 ?
C6 C5 Sm2 80.00(19) . 2_666 ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
Sm2 C5 H5 113.3 2_666 . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 Sm2 83.0(2) . 2_666 ?
C5 C6 Sm2 72.35(19) . 2_666 ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
Sm2 C6 H6 115.6 2_666 . ?
C6 C7 C2 122.5(3) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C9 C8 Sm2 76.53(18) . . ?
C9 C8 Sm1 113.4(2) . 2_656 ?
Sm2 C8 Sm1 168.31(13) . 2_656 ?
C9 C8 Sm1 101.0(2) . . ?
Sm2 C8 Sm1 61.75(7) . . ?
Sm1 C8 Sm1 108.93(9) 2_656 . ?
C9 C8 H8A 120.0 . . ?
Sm2 C8 H8A 88.4 . . ?
Sm1 C8 H8A 81.3 2_656 . ?
Sm1 C8 H8A 28.6 . . ?
C9 C8 H8B 120.0 . . ?
Sm2 C8 H8B 105.1 . . ?
Sm1 C8 H8B 75.7 2_656 . ?
Sm1 C8 H8B 133.4 . . ?
H8A C8 H8B 120.0 . . ?
C8 C9 C10 122.8(3) . . ?
C8 C9 C14 123.1(3) . . ?
C10 C9 C14 114.1(3) . . ?
C8 C9 Sm2 75.28(18) . . ?
C10 C9 Sm2 89.89(18) . . ?
C14 C9 Sm2 104.5(2) . . ?
C11 C10 C9 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 122.1(3) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
C16 C15 Sm2 79.42(19) . . ?
C16 C15 Sm1 79.18(19) . . ?
Sm2 C15 Sm1 155.30(14) . . ?
C16 C15 H15B 119(3) . . ?
Sm2 C15 H15B 109(2) . . ?
Sm1 C15 H15B 92(2) . . ?
C16 C15 H15A 121(3) . . ?
Sm2 C15 H15A 87(3) . . ?
Sm1 C15 H15A 94(3) . . ?
H15B C15 H15A 120(4) . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 C21 122.5(3) . . ?
C17 C16 C21 115.4(3) . . ?
C15 C16 Sm2 72.28(18) . . ?
C17 C16 Sm2 83.54(19) . . ?
C21 C16 Sm2 115.4(2) . . ?
C15 C16 Sm1 72.54(18) . . ?
C17 C16 Sm1 105.33(19) . . ?
C21 C16 Sm1 93.8(2) . . ?
Sm2 C16 Sm1 142.76(12) . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C16 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C23 C22 Sm2 90.5(3) . . ?
C23 C22 H22A 113.5 . . ?
Sm2 C22 H22A 113.5 . . ?
C23 C22 H22B 113.5 . . ?
Sm2 C22 H22B 113.5 . . ?
H22A C22 H22B 110.8 . . ?
C23 C22A Sm2 88.4(6) . . ?
C23 C22A H22C 113.9 . . ?
Sm2 C22A H22C 113.9 . . ?
C23 C22A H22D 113.9 . . ?
Sm2 C22A H22D 113.9 . . ?
H22C C22A H22D 111.1 . . ?
C22 C23 C24 130.4(5) . . ?
C22 C23 C28 116.5(5) . . ?
C24 C23 C28 112.3(4) . . ?
C24 C23 C22A 106.3(7) . . ?
C28 C23 C22A 141.4(7) . . ?
C22 C23 Sm2 63.1(3) . . ?
C24 C23 Sm2 81.6(2) . . ?
C28 C23 Sm2 126.3(3) . . ?
C22A C23 Sm2 60.0(5) . . ?
C25 C24 C23 124.1(4) . . ?
C25 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C26 C25 C24 123.1(5) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C27 118.0(5) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C26 C27 C28 122.4(4) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C23 120.1(4) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
O1 C29A C30A 98.2(5) . . ?
O1 C29A H29A 112.1 . . ?
C30A C29A H29A 112.1 . . ?
O1 C29A H29B 112.1 . . ?
C30A C29A H29B 112.1 . . ?
H29A C29A H29B 109.8 . . ?
C31A C30A C29A 108.2(7) . . ?
C31A C30A H30A 110.1 . . ?
C29A C30A H30A 110.1 . . ?
C31A C30A H30B 110.1 . . ?
C29A C30A H30B 110.1 . . ?
H30A C30A H30B 108.4 . . ?
C30A C31A C33 103.2(7) . . ?
C30A C31A H31A 111.1 . . ?
C33 C31A H31A 111.1 . . ?
C30A C31A H31B 111.1 . . ?
C33 C31A H31B 111.1 . . ?
H31A C31A H31B 109.1 . . ?
C30B C29B O1 136.1(9) . . ?
C30B C29B H29C 103.1 . . ?
O1 C29B H29C 103.1 . . ?
C30B C29B H29D 103.1 . . ?
O1 C29B H29D 103.1 . . ?
H29C C29B H29D 105.1 . . ?
C29B C30B C31B 111.7(9) . . ?
C29B C30B H30C 109.3 . . ?
C31B C30B H30C 109.3 . . ?
C29B C30B H30D 109.3 . . ?
C31B C30B H30D 109.3 . . ?
H30C C30B H30D 107.9 . . ?
C32B C31B C30B 109.6(7) . . ?
C32B C31B H31C 109.8 . . ?
C30B C31B H31C 109.8 . . ?
C32B C31B H31D 109.8 . . ?
C30B C31B H31D 109.8 . . ?
H31C C31B H31D 108.2 . . ?
C33 C32B C31B 109.7(6) . . ?
C33 C32B H32A 109.7 . . ?
C31B C32B H32A 109.7 . . ?
C33 C32B H32B 109.7 . . ?
C31B C32B H32B 109.7 . . ?
H32A C32B H32B 108.2 . . ?
O1 C33 C32B 115.5(5) . . ?
O1 C33 C31A 103.4(5) . . ?
O1 C33 H33A 111.1 . . ?
C31A C33 H33A 111.1 . . ?
O1 C33 H33B 111.1 . . ?
C31A C33 H33B 111.1 . . ?
H33A C33 H33B 109.0 . . ?
O1 C33 H33C 108.4 . . ?
C32B C33 H33C 108.4 . . ?
O1 C33 H33D 108.4 . . ?
C32B C33 H33D 108.4 . . ?
H33C C33 H33D 107.5 . . ?
O3 C39 C40 111.0(3) . . ?
O3 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
O3 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C41B C40 C39 112.6(4) . . ?
C41B C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41B C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C42B C41B C40 107.3(4) . . ?
C42B C41B H41C 110.3 . . ?
C40 C41B H41C 110.3 . . ?
C42B C41B H41D 110.3 . . ?
C40 C41B H41D 110.3 . . ?
H41C C41B H41D 108.5 . . ?
C41B C42B C43B 113.4(4) . . ?
C41B C42B H42C 108.9 . . ?
C43B C42B H42C 108.9 . . ?
C41B C42B H42D 108.9 . . ?
C43B C42B H42D 108.9 . . ?
H42C C42B H42D 107.7 . . ?
O3 C43B C42B 112.9(3) . . ?
O3 C43B H43A 109.0 . . ?
C42B C43B H43A 109.0 . . ?
O3 C43B H43B 109.0 . . ?
C42B C43B H43B 109.0 . . ?
H43A C43B H43B 107.8 . . ?
C29B O1 C33 110.1(5) . . ?
C33 O1 C29A 110.2(3) . . ?
C29B O1 Sm1 120.0(5) . . ?
C33 O1 Sm1 127.6(2) . . ?
C29A O1 Sm1 120.1(3) . . ?
C38B O2 C34 111.0(7) . . ?
C34 O2 C37A 102.2(9) . . ?
C38B O2 Sm1 125.5(7) . . ?
C34 O2 Sm1 123.53(19) . . ?
C37A O2 Sm1 133.6(9) . . ?
O2 C34 C35 108.2(3) . . ?
O2 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
O2 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C36B C35 C34 116.8(5) . . ?
C34 C35 C36A 98.7(5) . . ?
C34 C35 H35A 112.0 . . ?
C36A C35 H35A 112.0 . . ?
C34 C35 H35B 112.0 . . ?
C36A C35 H35B 112.0 . . ?
H35A C35 H35B 109.7 . . ?
C36B C35 H35C 108.1 . . ?
C34 C35 H35C 108.1 . . ?
C36B C35 H35D 108.1 . . ?
C34 C35 H35D 108.1 . . ?
H35C C35 H35D 107.3 . . ?
C37A C36A C35 103.9(11) . . ?
C37A C36A H36A 111.0 . . ?
C35 C36A H36A 111.0 . . ?
C37A C36A H36B 111.0 . . ?
C35 C36A H36B 111.0 . . ?
H36A C36A H36B 109.0 . . ?
O2 C37A C36A 105.9(15) . . ?
O2 C37A H37A 110.6 . . ?
C36A C37A H37A 110.6 . . ?
O2 C37A H37B 110.6 . . ?
C36A C37A H37B 110.6 . . ?
H37A C37A H37B 108.7 . . ?
C35 C36B C37B 110.6(8) . . ?
C35 C36B H36C 109.5 . . ?
C37B C36B H36C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C37B C36B H36D 109.5 . . ?
H36C C36B H36D 108.1 . . ?
C38B C37B C36B 108.4(11) . . ?
C38B C37B H37C 110.0 . . ?
C36B C37B H37C 110.0 . . ?
C38B C37B H37D 110.0 . . ?
C36B C37B H37D 110.0 . . ?
H37C C37B H37D 108.4 . . ?
O2 C38B C37B 110.0(11) . . ?
O2 C38B H38C 109.7 . . ?
C37B C38B H38C 109.7 . . ?
O2 C38B H38D 109.7 . . ?
C37B C38B H38D 109.7 . . ?
H38C C38B H38D 108.2 . . ?
C43B O3 C39 109.5(3) . . ?
C43B O3 Sm1 122.2(2) . . ?
C39 O3 Sm1 125.51(19) . . ?
O1 Sm1 O2 155.26(8) . . ?
O1 Sm1 O3 78.78(8) . . ?
O2 Sm1 O3 76.90(8) . . ?
O1 Sm1 C1 103.64(10) . . ?
O2 Sm1 C1 80.57(10) . . ?
O3 Sm1 C1 89.21(9) . . ?
O1 Sm1 C15 123.34(9) . . ?
O2 Sm1 C15 81.19(10) . . ?
O3 Sm1 C15 157.76(9) . . ?
C1 Sm1 C15 83.45(11) . . ?
O1 Sm1 C8 94.95(10) . 2_656 ?
O2 Sm1 C8 80.46(9) . 2_656 ?
O3 Sm1 C8 89.59(9) . 2_656 ?
C1 Sm1 C8 160.77(10) . 2_656 ?
C15 Sm1 C8 90.53(11) . 2_656 ?
O1 Sm1 C16 95.09(9) . . ?
O2 Sm1 C16 109.47(9) . . ?
O3 Sm1 C16 172.78(8) . . ?
C1 Sm1 C16 88.55(9) . . ?
C15 Sm1 C16 28.28(9) . . ?
C8 Sm1 C16 94.77(9) 2_656 . ?
O1 Sm1 C8 117.62(7) . . ?
O2 Sm1 C8 84.09(7) . . ?
O3 Sm1 C8 154.93(6) . . ?
C1 Sm1 C8 103.78(8) . . ?
C15 Sm1 C8 20.34(8) . . ?
C8 Sm1 C8 71.07(9) 2_656 . ?
C16 Sm1 C8 32.11(7) . . ?
C22A Sm2 C15 113.7(3) . . ?
C22 Sm2 C15 119.44(16) . . ?
C22A Sm2 C5 130.2(4) . 2_666 ?
C22 Sm2 C5 118.5(2) . 2_666 ?
C15 Sm2 C5 113.19(10) . 2_666 ?
C22A Sm2 C4 103.4(4) . 2_666 ?
C22 Sm2 C4 90.8(2) . 2_666 ?
C15 Sm2 C4 133.07(10) . 2_666 ?
C5 Sm2 C4 27.86(10) 2_666 2_666 ?
C22A Sm2 C8 87.5(4) . . ?
C22 Sm2 C8 102.1(2) . . ?
C15 Sm2 C8 81.87(10) . . ?
C5 Sm2 C8 114.90(10) 2_666 . ?
C4 Sm2 C8 128.91(10) 2_666 . ?
C22A Sm2 C9 110.0(4) . . ?
C22 Sm2 C9 122.4(2) . . ?
C15 Sm2 C9 88.41(10) . . ?
C5 Sm2 C9 87.08(11) 2_666 . ?
C4 Sm2 C9 105.42(10) 2_666 . ?
C8 Sm2 C9 28.18(9) . . ?
C22A Sm2 C16 87.1(3) . . ?
C22 Sm2 C16 91.26(16) . . ?
C15 Sm2 C16 28.31(9) . . ?
C5 Sm2 C16 133.31(10) 2_666 . ?
C4 Sm2 C16 139.55(9) 2_666 . ?
C8 Sm2 C16 89.92(10) . . ?
C9 Sm2 C16 107.30(10) . . ?
C22A Sm2 C6 147.7(4) . 2_666 ?
C22 Sm2 C6 132.7(2) . 2_666 ?
C15 Sm2 C6 86.81(11) . 2_666 ?
C5 Sm2 C6 27.65(10) 2_666 2_666 ?
C4 Sm2 C6 48.23(10) 2_666 2_666 ?
C8 Sm2 C6 121.22(10) . 2_666 ?
C9 Sm2 C6 94.54(10) . 2_666 ?
C16 Sm2 C6 105.76(10) . 2_666 ?
C22A Sm2 C3 92.7(4) . 2_666 ?
C22 Sm2 C3 77.8(2) . 2_666 ?
C15 Sm2 C3 120.87(10) . 2_666 ?
C5 Sm2 C3 48.11(10) 2_666 2_666 ?
C4 Sm2 C3 26.83(9) 2_666 2_666 ?
C8 Sm2 C3 154.44(9) . 2_666 ?
C9 Sm2 C3 132.16(10) . 2_666 ?
C16 Sm2 C3 115.62(10) . 2_666 ?
C6 Sm2 C3 54.97(10) 2_666 2_666 ?
C22A Sm2 C23 31.7(3) . . ?
C22 Sm2 C23 26.37(15) . . ?
C15 Sm2 C23 144.98(11) . . ?
C5 Sm2 C23 99.19(11) 2_666 . ?
C4 Sm2 C23 73.97(11) 2_666 . ?
C8 Sm2 C23 96.79(10) . . ?
C9 Sm2 C23 106.85(10) . . ?
C16 Sm2 C23 117.27(10) . . ?
C6 Sm2 C23 121.96(11) 2_666 . ?
C3 Sm2 C23 71.61(10) 2_666 . ?

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
Sm1 C1 C2 C7 -89.1(3) . . . . ?
Sm1 C1 C2 C3 90.2(3) . . . . ?
C1 C2 C3 C4 -172.3(3) . . . . ?
C7 C2 C3 C4 7.1(4) . . . . ?
C1 C2 C3 Sm2 123.2(3) . . . 2_666 ?
C7 C2 C3 Sm2 -57.4(2) . . . 2_666 ?
C2 C3 C4 C5 -4.2(5) . . . . ?
Sm2 C3 C4 C5 67.5(3) 2_666 . . . ?
C2 C3 C4 Sm2 -71.8(3) . . . 2_666 ?
C3 C4 C5 C6 -0.2(5) . . . . ?
Sm2 C4 C5 C6 70.6(3) 2_666 . . . ?
C3 C4 C5 Sm2 -70.9(3) . . . 2_666 ?
C4 C5 C6 C7 1.3(5) . . . . ?
Sm2 C5 C6 C7 70.1(3) 2_666 . . . ?
C4 C5 C6 Sm2 -68.8(3) . . . 2_666 ?
C5 C6 C7 C2 2.1(5) . . . . ?
Sm2 C6 C7 C2 66.6(3) 2_666 . . . ?
C1 C2 C7 C6 173.4(3) . . . . ?
C3 C2 C7 C6 -6.0(4) . . . . ?
Sm2 C8 C9 C10 80.1(3) . . . . ?
Sm1 C8 C9 C10 -93.5(3) 2_656 . . . ?
Sm1 C8 C9 C10 22.9(3) . . . . ?
Sm2 C8 C9 C14 -97.9(3) . . . . ?
Sm1 C8 C9 C14 88.5(3) 2_656 . . . ?
Sm1 C8 C9 C14 -155.1(3) . . . . ?
Sm1 C8 C9 Sm2 -173.56(17) 2_656 . . . ?
Sm1 C8 C9 Sm2 -57.15(7) . . . . ?
C8 C9 C10 C11 177.2(3) . . . . ?
C14 C9 C10 C11 -4.6(4) . . . . ?
Sm2 C9 C10 C11 -110.5(3) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C11 C12 C13 C14 -1.7(5) . . . . ?
C12 C13 C14 C9 -1.4(5) . . . . ?
C8 C9 C14 C13 -177.4(3) . . . . ?
C10 C9 C14 C13 4.4(4) . . . . ?
Sm2 C9 C14 C13 100.9(3) . . . . ?
Sm2 C15 C16 C17 -70.1(3) . . . . ?
Sm1 C15 C16 C17 97.5(3) . . . . ?
Sm2 C15 C16 C21 109.2(3) . . . . ?
Sm1 C15 C16 C21 -83.2(3) . . . . ?
Sm1 C15 C16 Sm2 167.59(10) . . . . ?
Sm2 C15 C16 Sm1 -167.59(10) . . . . ?
C15 C16 C17 C18 179.7(3) . . . . ?
C21 C16 C17 C18 0.3(5) . . . . ?
Sm2 C16 C17 C18 115.4(3) . . . . ?
Sm1 C16 C17 C18 -101.5(3) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 C16 1.0(6) . . . . ?
C15 C16 C21 C20 179.9(3) . . . . ?
C17 C16 C21 C20 -0.7(5) . . . . ?
Sm2 C16 C21 C20 -95.7(4) . . . . ?
Sm1 C16 C21 C20 108.2(3) . . . . ?
Sm2 C22 C23 C24 49.8(6) . . . . ?
Sm2 C22 C23 C28 -119.3(4) . . . . ?
Sm2 C22A C23 C24 69.9(6) . . . . ?
Sm2 C22A C23 C28 -111.9(7) . . . . ?
C22 C23 C24 C25 -167.9(5) . . . . ?
C28 C23 C24 C25 1.5(5) . . . . ?
C22A C23 C24 C25 -179.7(7) . . . . ?
Sm2 C23 C24 C25 -124.5(4) . . . . ?
C23 C24 C25 C26 -1.3(7) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C26 C27 C28 C23 1.0(7) . . . . ?
C22 C23 C28 C27 169.7(5) . . . . ?
C24 C23 C28 C27 -1.3(5) . . . . ?
C22A C23 C28 C27 -179.5(10) . . . . ?
Sm2 C23 C28 C27 94.8(4) . . . . ?
O1 C29A C30A C31A 24.5(10) . . . . ?
C29A C30A C31A C33 -2.6(11) . . . . ?
O1 C29B C30B C31B -16(2) . . . . ?
C29B C30B C31B C32B -20.4(13) . . . . ?
C30B C31B C32B C33 52.8(9) . . . . ?
C31B C32B C33 O1 -56.5(8) . . . . ?
C30A C31A C33 O1 -21.4(9) . . . . ?
O3 C39 C40 C41B 57.5(4) . . . . ?
C39 C40 C41B C42B -54.6(5) . . . . ?
C40 C41B C42B C43B 54.0(5) . . . . ?
C41B C42B C43B O3 -57.0(5) . . . . ?
C30B C29B O1 C33 16(2) . . . . ?
C30B C29B O1 Sm1 179.5(15) . . . . ?
C32B C33 O1 C29B 24.0(9) . . . . ?
C31A C33 O1 C29A 41.0(6) . . . . ?
C32B C33 O1 Sm1 -138.3(5) . . . . ?
C31A C33 O1 Sm1 -156.0(5) . . . . ?
C30A C29A O1 C33 -40.7(6) . . . . ?
C30A C29A O1 Sm1 154.8(5) . . . . ?
C38B O2 C34 C35 57.2(7) . . . . ?
C37A O2 C34 C35 48.6(9) . . . . ?
Sm1 O2 C34 C35 -123.1(3) . . . . ?
O2 C34 C35 C36B -50.2(7) . . . . ?
O2 C34 C35 C36A -38.1(5) . . . . ?
C34 C35 C36A C37A 14.0(11) . . . . ?
C34 O2 C37A C36A -36.1(14) . . . . ?
Sm1 O2 C37A C36A 134.4(9) . . . . ?
C35 C36A C37A O2 12.9(16) . . . . ?
C34 C35 C36B C37B 48.3(10) . . . . ?
C35 C36B C37B C38B -51.7(10) . . . . ?
C34 O2 C38B C37B -66.4(12) . . . . ?
Sm1 O2 C38B C37B 113.9(10) . . . . ?
C36B C37B C38B O2 61.4(13) . . . . ?
C42B C43B O3 C39 55.8(4) . . . . ?
C42B C43B O3 Sm1 -142.0(3) . . . . ?
C40 C39 O3 C43B -55.7(4) . . . . ?
C40 C39 O3 Sm1 142.8(2) . . . . ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.119


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_1-Yb_dme_mo_BW262_DME2_0m
_database_code_depnum_ccdc_archive 'CCDC 1852188'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H34 O4 Yb'
_chemical_formula_weight         535.53

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                   13.172(11)
_cell_length_b                   12.265(5)
_cell_length_c                   14.497(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.35(4)
_cell_angle_gamma                90
_cell_volume                     2342(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9473
_cell_measurement_theta_min      2.668
_cell_measurement_theta_max      29.63

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    4.014
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.592
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2732
_exptl_absorpt_correction_T_max  0.5511
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus-tube
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52030
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5800
_reflns_number_gt                5289
_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       'Bruker COSMO'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0203P)²+0.9179P] 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         5800
_refine_ls_number_parameters     286
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0397
_refine_ls_wR_factor_gt          0.0382
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.2554(6) 0.2975(7) 0.5658(5) 0.0348(11) Uani 0.72(3) 1 d D U P A 2
C3A C 0.0804(5) 0.2663(9) 0.5049(8) 0.0526(18) Uani 0.72(3) 1 d D U P A 2
H3A H 0.0291 0.2844 0.4612 0.063 Uiso 0.72(3) 1 calc R U P A 2
C4A C 0.0603(6) 0.1892(8) 0.5726(9) 0.0571(18) Uani 0.72(3) 1 d D U P A 2
H4A H -0.0033 0.1528 0.5749 0.069 Uiso 0.72(3) 1 calc R U P A 2
C5A C 0.1362(10) 0.1668(9) 0.6369(7) 0.0609(18) Uani 0.72(3) 1 d D U P A 2
H5A H 0.1238 0.1147 0.6840 0.073 Uiso 0.72(3) 1 calc R U P A 2
C6A C 0.2303(10) 0.2190(8) 0.6340(6) 0.0524(15) Uani 0.72(3) 1 d D U P A 2
H6A H 0.2796 0.2013 0.6796 0.063 Uiso 0.72(3) 1 calc R U P A 2
C1 C 0.2418(11) 0.2878(18) 0.5716(13) 0.037(3) Uani 0.28(3) 1 d DG U P A 1
C3 C 0.0863(11) 0.2698(19) 0.4885(14) 0.039(3) Uani 0.28(3) 1 d DG U P A 1
H3 H 0.0467 0.2841 0.4349 0.047 Uiso 0.28(3) 1 calc R U P A 1
C4 C 0.0510(12) 0.1984(17) 0.5552(14) 0.038(3) Uani 0.28(3) 1 d DG U P A 1
H4 H -0.0149 0.1675 0.5497 0.046 Uiso 0.28(3) 1 calc R U P A 1
C5 C 0.1123(14) 0.1728(17) 0.6295(13) 0.035(3) Uani 0.28(3) 1 d DG U P A 1
H5 H 0.0883 0.1242 0.6755 0.041 Uiso 0.28(3) 1 calc R U P A 1
C6 C 0.2073(13) 0.2169(16) 0.6376(12) 0.035(3) Uani 0.28(3) 1 d DG U P A 1
H6 H 0.2493 0.1984 0.6887 0.042 Uiso 0.28(3) 1 calc R U P A 1
C2 C 0.17555(15) 0.31788(16) 0.49998(14) 0.0432(4) Uani 1 1 d D U . . .
H2A H 0.1951 0.3741 0.4587 0.052 Uiso 0.28(3) 1 calc R U P A 1
H2B H 0.1875 0.3681 0.4514 0.052 Uiso 0.72(3) 1 calc R U P A 2
C8 C 0.21338(17) 0.62085(16) 0.50358(13) 0.0426(4) Uani 1 1 d . U . . .
H8A H 0.2345 0.5816 0.4472 0.051 Uiso 1 1 calc R U . . .
H8B H 0.1395 0.6353 0.5006 0.051 Uiso 1 1 calc R U . . .
C9 C 0.27057(14) 0.71967(14) 0.51660(11) 0.0312(3) Uani 1 1 d . U . . .
C10 C 0.22646(15) 0.82054(16) 0.54057(13) 0.0382(4) Uani 1 1 d . U . . .
H10 H 0.1547 0.8253 0.5453 0.046 Uiso 1 1 calc R U . . .
C11 C 0.28451(18) 0.91298(17) 0.55743(14) 0.0480(5) Uani 1 1 d . U . . .
H11 H 0.2519 0.9793 0.5737 0.058 Uiso 1 1 calc R U . . .
C12 C 0.38895(18) 0.90997(19) 0.55095(13) 0.0510(5) Uani 1 1 d . U . . .
H12 H 0.4285 0.9733 0.5628 0.061 Uiso 1 1 calc R U . . .
C13 C 0.43438(16) 0.8134(2) 0.52692(13) 0.0474(5) Uani 1 1 d . U . . .
H13 H 0.5062 0.8102 0.5217 0.057 Uiso 1 1 calc R U . . .
C14 C 0.37793(14) 0.72098(17) 0.51026(12) 0.0383(4) Uani 1 1 d . U . . .
H14 H 0.4121 0.6557 0.4939 0.046 Uiso 1 1 calc R U . . .
C15 C 0.52699(18) 0.5303(2) 0.68681(19) 0.0588(6) Uani 1 1 d . U . . .
H15A H 0.5748 0.5866 0.6665 0.088 Uiso 1 1 calc R U . . .
H15B H 0.5197 0.4750 0.6385 0.088 Uiso 1 1 calc R U . . .
H15C H 0.5527 0.4961 0.7434 0.088 Uiso 1 1 calc R U . . .
C16 C 0.43437(17) 0.65821(18) 0.77681(14) 0.0487(5) Uani 1 1 d . U . . .
H16A H 0.4990 0.6992 0.7739 0.058 Uiso 1 1 calc R U . . .
H16B H 0.4310 0.6212 0.8374 0.058 Uiso 1 1 calc R U . . .
C17 C 0.34739(17) 0.73482(16) 0.76677(13) 0.0442(5) Uani 1 1 d . U . . .
H17A H 0.3439 0.7832 0.8213 0.053 Uiso 1 1 calc R U . . .
H17B H 0.3567 0.7808 0.7113 0.053 Uiso 1 1 calc R U . . .
C18 C 0.16784(17) 0.74026(18) 0.76987(15) 0.0480(5) Uani 1 1 d . U . . .
H18A H 0.1653 0.7671 0.8335 0.072 Uiso 1 1 calc R U . . .
H18B H 0.1068 0.6972 0.7566 0.072 Uiso 1 1 calc R U . . .
H18C H 0.1710 0.8022 0.7273 0.072 Uiso 1 1 calc R U . . .
C19 C 0.34074(16) 0.38044(19) 0.85342(15) 0.0489(5) Uani 1 1 d . U . . .
H19A H 0.3225 0.3152 0.8887 0.073 Uiso 1 1 calc R U . . .
H19B H 0.3604 0.4389 0.8960 0.073 Uiso 1 1 calc R U . . .
H19C H 0.3978 0.3636 0.8127 0.073 Uiso 1 1 calc R U . . .
C20 C 0.16993(16) 0.44357(18) 0.85396(13) 0.0416(4) Uani 1 1 d . U . . .
H20A H 0.1743 0.5209 0.8732 0.050 Uiso 1 1 calc R U . . .
H20B H 0.1667 0.3975 0.9099 0.050 Uiso 1 1 calc R U . . .
C21 C 0.07783(15) 0.42567(17) 0.79471(14) 0.0410(4) Uani 1 1 d . U . . .
H21A H 0.0717 0.3475 0.7785 0.049 Uiso 1 1 calc R U . . .
H21B H 0.0160 0.4477 0.8284 0.049 Uiso 1 1 calc R U . . .
C22 C 0.00209(16) 0.47942(18) 0.65276(16) 0.0467(5) Uani 1 1 d . U . . .
H22A H -0.0585 0.5068 0.6841 0.070 Uiso 1 1 calc R U . . .
H22B H -0.0077 0.4025 0.6367 0.070 Uiso 1 1 calc R U . . .
H22C H 0.0135 0.5218 0.5965 0.070 Uiso 1 1 calc R U . . .
O1 O 0.43085(10) 0.57874(12) 0.70428(9) 0.0400(3) Uani 1 1 d . U . . .
C7 C 0.34665(15) 0.35091(17) 0.56972(15) 0.0452(5) Uani 1 1 d . U . . .
H7A H 0.3709 0.3673 0.5067 0.054 Uiso 1 1 calc R U . A 1
H7B H 0.4007 0.3157 0.6070 0.054 Uiso 1 1 calc R U . A 1
O2 O 0.25589(10) 0.67355(11) 0.75847(9) 0.0396(3) Uani 1 1 d . U . . .
O3 O 0.25619(10) 0.41454(12) 0.79962(9) 0.0400(3) Uani 1 1 d . U . . .
O4 O 0.08815(10) 0.48985(10) 0.71268(10) 0.0357(3) Uani 1 1 d . U . . .
Yb1 Yb 0.26264(2) 0.51537(2) 0.65055(2) 0.02888(3) Uani 1 1 d . 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
C1A C7 1.369(9) . ?
C1A C6A 1.420(5) . ?
C1A C2 1.438(5) . ?
C1A Yb1 2.943(9) . ?
C3A C4A 1.390(6) . ?
C3A C2 1.406(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.391(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.395(6) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1 C6 1.371(8) . ?
C1 C2 1.402(11) . ?
C1 C7 1.584(12) . ?
C1 Yb1 3.03(2) . ?
C3 C2 1.325(11) . ?
C3 C4 1.386(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C8 C9 1.439(3) . ?
C8 Yb1 2.572(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.411(3) . ?
C9 C14 1.418(3) . ?
C9 Yb1 3.1722(19) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O1 1.423(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O1 1.434(2) . ?
C16 C17 1.488(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O2 1.425(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O2 1.430(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O3 1.419(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O3 1.432(2) . ?
C20 C21 1.498(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O4 1.433(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O4 1.430(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1 Yb1 2.470(2) . ?
C7 Yb1 2.585(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O2 Yb1 2.4941(15) . ?
O3 Yb1 2.4917(16) . ?
O4 Yb1 2.493(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 C1A C6A 120.2(5) . . ?
C7 C1A C2 125.7(6) . . ?
C6A C1A C2 114.0(4) . . ?
C7 C1A Yb1 61.4(4) . . ?
C6A C1A Yb1 109.4(4) . . ?
C2 C1A Yb1 98.1(4) . . ?
C4A C3A C2 121.0(4) . . ?
C4A C3A H3A 119.5 . . ?
C2 C3A H3A 119.5 . . ?
C3A C4A C5A 117.9(4) . . ?
C3A C4A H4A 121.0 . . ?
C5A C4A H4A 121.0 . . ?
C4A C5A C6A 121.6(4) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A H5A 119.2 . . ?
C5A C6A C1A 122.9(4) . . ?
C5A C6A H6A 118.5 . . ?
C1A C6A H6A 118.5 . . ?
C6 C1 C2 118.4(5) . . ?
C6 C1 C7 127.9(8) . . ?
C2 C1 C7 113.4(9) . . ?
C6 C1 Yb1 110.5(10) . . ?
C2 C1 Yb1 95.3(11) . . ?
C7 C1 Yb1 58.6(8) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.4 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 120.5 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.9 . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C3 C2 C1 121.5(9) . . ?
C3A C2 C1A 122.5(4) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C3A C2 H2B 118.8 . . ?
C1A C2 H2B 118.8 . . ?
C9 C8 Yb1 100.70(11) . . ?
C9 C8 H8A 111.6 . . ?
Yb1 C8 H8A 111.6 . . ?
C9 C8 H8B 111.6 . . ?
Yb1 C8 H8B 111.6 . . ?
H8A C8 H8B 109.4 . . ?
C10 C9 C14 114.73(17) . . ?
C10 C9 C8 123.70(18) . . ?
C14 C9 C8 121.51(18) . . ?
C10 C9 Yb1 121.78(12) . . ?
C14 C9 Yb1 94.89(11) . . ?
C8 C9 Yb1 52.83(9) . . ?
C11 C10 C9 122.16(19) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 121.3(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 122.4(2) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 109.63(16) . . ?
O1 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
O1 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O2 C17 C16 109.00(17) . . ?
O2 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
O2 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C21 106.90(16) . . ?
O3 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
O3 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
O4 C21 C20 108.34(16) . . ?
O4 C21 H21A 110.0 . . ?
C20 C21 H21A 110.0 . . ?
O4 C21 H21B 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 O1 C16 112.91(17) . . ?
C15 O1 Yb1 127.61(14) . . ?
C16 O1 Yb1 118.04(12) . . ?
C1A C7 Yb1 90.8(4) . . ?
C1 C7 Yb1 89.9(10) . . ?
C1 C7 H7A 113.7 . . ?
Yb1 C7 H7A 113.7 . . ?
C1 C7 H7B 113.7 . . ?
Yb1 C7 H7B 113.7 . . ?
H7A C7 H7B 110.9 . . ?
C17 O2 C18 112.00(16) . . ?
C17 O2 Yb1 115.46(11) . . ?
C18 O2 Yb1 123.35(12) . . ?
C19 O3 C20 113.19(15) . . ?
C19 O3 Yb1 126.32(12) . . ?
C20 O3 Yb1 112.65(11) . . ?
C22 O4 C21 112.10(16) . . ?
C22 O4 Yb1 121.40(13) . . ?
C21 O4 Yb1 117.44(11) . . ?
O1 Yb1 O3 85.29(5) . . ?
O1 Yb1 O4 138.84(6) . . ?
O3 Yb1 O4 65.68(5) . . ?
O1 Yb1 O2 65.97(5) . . ?
O3 Yb1 O2 80.83(6) . . ?
O4 Yb1 O2 80.48(5) . . ?
O1 Yb1 C8 108.92(6) . . ?
O3 Yb1 C8 163.37(6) . . ?
O4 Yb1 C8 97.69(7) . . ?
O2 Yb1 C8 96.81(7) . . ?
O1 Yb1 C7 90.16(7) . . ?
O3 Yb1 C7 91.30(7) . . ?
O4 Yb1 C7 117.63(6) . . ?
O2 Yb1 C7 155.27(6) . . ?
C8 Yb1 C7 97.09(8) . . ?
O1 Yb1 C1A 116.37(15) . . ?
O3 Yb1 C1A 84.85(14) . . ?
O4 Yb1 C1A 90.54(19) . . ?
O2 Yb1 C1A 165.28(16) . . ?
C8 Yb1 C1A 95.94(12) . . ?
C7 Yb1 C1A 27.73(18) . . ?
O1 Yb1 C1 119.2(3) . . ?
O3 Yb1 C1 82.3(3) . . ?
O4 Yb1 C1 86.5(3) . . ?
O2 Yb1 C1 161.9(3) . . ?
C8 Yb1 C1 97.4(2) . . ?
C7 Yb1 C1 31.5(3) . . ?
O1 Yb1 C9 84.93(5) . . ?
O3 Yb1 C9 157.57(5) . . ?
O4 Yb1 C9 110.74(5) . . ?
O2 Yb1 C9 76.76(6) . . ?
C8 Yb1 C9 26.47(5) . . ?
C7 Yb1 C9 108.85(7) . . ?
C1A Yb1 C9 117.56(14) . . ?
C1 Yb1 C9 120.0(3) . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.059


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Disorder
####################################################################### 
# 
# 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_2-Yb_mo_FK20_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1852185'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H116 N4 O6 Yb4'
_chemical_formula_weight         1825.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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+1/2'

_cell_length_a                   13.2322(8)
_cell_length_b                   16.2283(10)
_cell_length_c                   17.9608(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.614(2)
_cell_angle_gamma                90
_cell_volume                     3585.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.7005
_cell_measurement_theta_max      29.5479

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.458
_exptl_crystal_size_min          0.258
_exptl_absorpt_coefficient_mu    5.219
_shelx_estimated_absorpt_T_min   0.195
_shelx_estimated_absorpt_T_max   0.346
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4649
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus-tube
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96339
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.255
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20088
_reflns_number_gt                19608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.996

_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.
;

_vrf_PLAT411_2-Yb_mo_FK20_0m_a   
;
PROBLEM: Short Inter H...H Contact  H62B  ..H2A_4     1.72 Ang.  
RESPONSE: There are 4 disordered THF in the unit cell, which causes 
          that problem.
;


_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Solvent disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²] 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_abs_structure_details 
;
 Flack x determined using 9466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20088
_refine_ls_number_parameters     905
_refine_ls_number_restraints     418
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_4 O 1.021(2) 0.3392(19) 0.1802(17) 0.085(8) Uani 0.299(16) 1 d D U P A 2
C1_4 C 1.039(3) 0.327(4) 0.108(2) 0.114(13) Uani 0.299(16) 1 d D U P A 2
H1A_4 H 1.0595 0.3790 0.0881 0.137 Uiso 0.299(16) 1 calc R U P A 2
H1B_4 H 1.0957 0.2850 0.1140 0.137 Uiso 0.299(16) 1 calc R U P A 2
C2_4 C 0.935(3) 0.299(4) 0.0555(19) 0.107(12) Uani 0.299(16) 1 d D U P A 2
H2A_4 H 0.8969 0.3439 0.0184 0.128 Uiso 0.299(16) 1 calc R U P A 2
H2B_4 H 0.9438 0.2522 0.0232 0.128 Uiso 0.299(16) 1 calc R U P A 2
C3_4 C 0.871(3) 0.274(3) 0.100(2) 0.092(10) Uani 0.299(16) 1 d D U P A 2
H3A_4 H 0.7938 0.2893 0.0718 0.110 Uiso 0.299(16) 1 calc R U P A 2
H3B_4 H 0.8748 0.2130 0.1076 0.110 Uiso 0.299(16) 1 calc R U P A 2
C4_4 C 0.915(4) 0.314(4) 0.175(3) 0.090(9) Uani 0.299(16) 1 d D U P A 2
H4A_4 H 0.9191 0.2768 0.2193 0.108 Uiso 0.299(16) 1 calc R U P A 2
H4B_4 H 0.8701 0.3628 0.1764 0.108 Uiso 0.299(16) 1 calc R U P A 2
O1_3 O 1.0135(13) 0.2574(9) 0.0975(10) 0.116(5) Uani 0.701(16) 1 d D U P A 1
C1_3 C 0.9423(12) 0.1987(10) 0.1091(9) 0.073(4) Uani 0.701(16) 1 d D U P A 1
H1A_3 H 0.9832 0.1509 0.1398 0.088 Uiso 0.701(16) 1 calc R U P A 1
H1B_3 H 0.8897 0.1790 0.0571 0.088 Uiso 0.701(16) 1 calc R U P A 1
C2_3 C 0.8875(19) 0.2410(11) 0.1531(16) 0.112(7) Uani 0.701(16) 1 d D U P A 1
H2A_3 H 0.8079 0.2390 0.1234 0.134 Uiso 0.701(16) 1 calc R U P A 1
H2B_3 H 0.9038 0.2143 0.2058 0.134 Uiso 0.701(16) 1 calc R U P A 1
C3_3 C 0.923(2) 0.3243(13) 0.1639(19) 0.102(7) Uani 0.701(16) 1 d D U P A 1
H3A_3 H 0.8647 0.3612 0.1304 0.122 Uiso 0.701(16) 1 calc R U P A 1
H3B_3 H 0.9434 0.3405 0.2207 0.122 Uiso 0.701(16) 1 calc R U P A 1
C4_3 C 1.0117(18) 0.3309(13) 0.1421(16) 0.099(5) Uani 0.701(16) 1 d D U P A 1
H4A_3 H 1.0793 0.3352 0.1902 0.119 Uiso 0.701(16) 1 calc R U P A 1
H4B_3 H 1.0054 0.3805 0.1086 0.119 Uiso 0.701(16) 1 calc R U P A 1
O1_2 O 0.223(3) 0.187(3) -0.047(3) 0.121(11) Uani 0.249(14) 1 d D U P B 2
C1_2 C 0.218(3) 0.230(4) 0.021(3) 0.088(10) Uani 0.249(14) 1 d D U P B 2
H1A_2 H 0.1700 0.2790 0.0048 0.106 Uiso 0.249(14) 1 calc R U P B 2
H1B_2 H 0.1936 0.1943 0.0555 0.106 Uiso 0.249(14) 1 calc R U P B 2
C2_2 C 0.330(3) 0.254(2) 0.061(2) 0.079(9) Uani 0.249(14) 1 d D U P B 2
H2A_2 H 0.3348 0.3081 0.0884 0.094 Uiso 0.249(14) 1 calc R U P B 2
H2B_2 H 0.3700 0.2125 0.1011 0.094 Uiso 0.249(14) 1 calc R U P B 2
C3_2 C 0.370(2) 0.260(2) -0.002(3) 0.075(8) Uani 0.249(14) 1 d D U P B 2
H3A_2 H 0.4057 0.3141 -0.0009 0.090 Uiso 0.249(14) 1 calc R U P B 2
H3B_2 H 0.4240 0.2159 0.0026 0.090 Uiso 0.249(14) 1 calc R U P B 2
C4_2 C 0.277(4) 0.251(3) -0.074(2) 0.101(11) Uani 0.249(14) 1 d D U P B 2
H4A_2 H 0.2971 0.2331 -0.1199 0.122 Uiso 0.249(14) 1 calc R U P B 2
H4B_2 H 0.2333 0.3020 -0.0888 0.122 Uiso 0.249(14) 1 calc R U P B 2
O1_1 O 0.1783(9) 0.3138(6) -0.0330(7) 0.086(3) Uani 0.751(14) 1 d D U P B 1
C1_1 C 0.2360(14) 0.3032(12) -0.0871(11) 0.095(5) Uani 0.751(14) 1 d D U P B 1
H1A_1 H 0.1945 0.2656 -0.1312 0.115 Uiso 0.751(14) 1 calc R U P B 1
H1B_1 H 0.2428 0.3570 -0.1107 0.115 Uiso 0.751(14) 1 calc R U P B 1
C2_1 C 0.3396(13) 0.2704(9) -0.0460(9) 0.075(3) Uani 0.751(14) 1 d D U P B 1
H2A_1 H 0.3615 0.2331 -0.0810 0.090 Uiso 0.751(14) 1 calc R U P B 1
H2B_1 H 0.3943 0.3149 -0.0265 0.090 Uiso 0.751(14) 1 calc R U P B 1
C3_1 C 0.3296(13) 0.2273(9) 0.0177(10) 0.076(4) Uani 0.751(14) 1 d D U P B 1
H3A_1 H 0.3962 0.2346 0.0660 0.092 Uiso 0.751(14) 1 calc R U P B 1
H3B_1 H 0.3207 0.1678 0.0047 0.092 Uiso 0.751(14) 1 calc R U P B 1
C4_1 C 0.2346(13) 0.2580(9) 0.0335(10) 0.072(4) Uani 0.751(14) 1 d D U P B 1
H4A_1 H 0.1865 0.2119 0.0352 0.086 Uiso 0.751(14) 1 calc R U P B 1
H4B_1 H 0.2579 0.2878 0.0853 0.086 Uiso 0.751(14) 1 calc R U P B 1
C1 C 0.7883(4) 0.1766(3) 0.7252(3) 0.0196(9) Uani 1 1 d . . . . .
C2 C 0.9009(4) 0.1550(3) 0.7432(3) 0.0243(10) Uani 1 1 d . . . . .
C3 C 0.9749(5) 0.1461(4) 0.8212(4) 0.0313(12) Uani 1 1 d . . . . .
H3 H 1.0477 0.1311 0.8296 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9463(5) 0.1584(4) 0.8867(4) 0.0355(14) Uani 1 1 d . . . . .
H4 H 0.9980 0.1522 0.9396 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8386(5) 0.1804(4) 0.8729(4) 0.0307(12) Uani 1 1 d . . . . .
H5 H 0.8173 0.1887 0.9174 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7619(5) 0.1904(3) 0.7962(3) 0.0232(10) Uani 1 1 d . . . . .
C7 C 0.9380(4) 0.1338(4) 0.6745(3) 0.0278(11) Uani 1 1 d . . . . .
H7 H 0.9014 0.1732 0.6298 0.033 Uiso 1 1 calc R U . . .
C8 C 1.0592(5) 0.1393(5) 0.6930(4) 0.0417(15) Uani 1 1 d . . . . .
H8A H 1.0731 0.1342 0.6432 0.063 Uiso 1 1 calc R U . . .
H8B H 1.0964 0.0946 0.7296 0.063 Uiso 1 1 calc R U . . .
H8C H 1.0866 0.1925 0.7182 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8979(6) 0.0467(4) 0.6438(4) 0.0387(14) Uani 1 1 d . . . . .
H9A H 0.9081 0.0369 0.5932 0.058 Uiso 1 1 calc R U . . .
H9B H 0.8206 0.0417 0.6353 0.058 Uiso 1 1 calc R U . . .
H9C H 0.9396 0.0059 0.6835 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6455(5) 0.2106(3) 0.7855(3) 0.0234(10) Uani 1 1 d . . . . .
H10 H 0.6148 0.2450 0.7361 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6331(5) 0.2594(4) 0.8539(4) 0.0345(13) Uani 1 1 d . . . . .
H11A H 0.5566 0.2745 0.8400 0.052 Uiso 1 1 calc R U . . .
H11B H 0.6774 0.3095 0.8631 0.052 Uiso 1 1 calc R U . . .
H11C H 0.6573 0.2257 0.9026 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5776(5) 0.1310(4) 0.7709(4) 0.0281(11) Uani 1 1 d . . . . .
C13 C 0.4655(4) 0.0809(3) 0.4358(3) 0.0212(10) Uani 1 1 d . . . . .
C14 C 0.3615(4) 0.0825(3) 0.3693(3) 0.0229(10) Uani 1 1 d . . . . .
C15 C 0.3077(5) 0.0118(4) 0.3332(3) 0.0303(12) Uani 1 1 d . . . . .
H15 H 0.2403 0.0167 0.2894 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3482(5) -0.0657(4) 0.3586(4) 0.0346(13) Uani 1 1 d . . . . .
H16 H 0.3100 -0.1137 0.3329 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4472(5) -0.0716(3) 0.4232(3) 0.0309(12) Uani 1 1 d . . . . .
H17 H 0.4772 -0.1246 0.4405 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5027(5) -0.0025(3) 0.4626(3) 0.0249(10) Uani 1 1 d . . . . .
C19 C 0.3113(5) 0.1648(3) 0.3386(3) 0.0264(11) Uani 1 1 d . . . . .
H19 H 0.3345 0.2037 0.3851 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3555(6) 0.1985(4) 0.2773(4) 0.0355(14) Uani 1 1 d . . . . .
H20A H 0.3377 0.2572 0.2683 0.053 Uiso 1 1 calc R U . . .
H20B H 0.3226 0.1685 0.2267 0.053 Uiso 1 1 calc R U . . .
H20C H 0.4346 0.1915 0.2974 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1860(6) 0.1653(4) 0.3030(5) 0.0443(17) Uani 1 1 d . . . . .
H21A H 0.1599 0.2222 0.2915 0.066 Uiso 1 1 calc R U . . .
H21B H 0.1580 0.1410 0.3416 0.066 Uiso 1 1 calc R U . . .
H21C H 0.1603 0.1332 0.2534 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6017(5) -0.0190(3) 0.5373(3) 0.0290(11) Uani 1 1 d . . . . .
H22 H 0.6351 0.0354 0.5590 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5731(7) -0.0618(5) 0.6024(4) 0.0486(18) Uani 1 1 d . . . . .
H23A H 0.6399 -0.0742 0.6480 0.073 Uiso 1 1 calc R U . . .
H23B H 0.5341 -0.1131 0.5812 0.073 Uiso 1 1 calc R U . . .
H23C H 0.5269 -0.0255 0.6199 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6875(6) -0.0699(5) 0.5187(5) 0.0501(19) Uani 1 1 d . . . . .
H24A H 0.7506 -0.0788 0.5681 0.075 Uiso 1 1 calc R U . . .
H24B H 0.7103 -0.0401 0.4800 0.075 Uiso 1 1 calc R U . . .
H24C H 0.6564 -0.1232 0.4960 0.075 Uiso 1 1 calc R U . . .
C25 C 0.7699(4) 0.3155(3) 0.4572(3) 0.0181(9) Uani 1 1 d . . . . .
C26 C 0.8820(5) 0.3391(3) 0.5012(4) 0.0264(11) Uani 1 1 d . . . . .
C27 C 0.9568(5) 0.3457(4) 0.4636(4) 0.0342(13) Uani 1 1 d . . . . .
H27 H 1.0298 0.3600 0.4946 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9274(6) 0.3320(4) 0.3821(5) 0.0392(15) Uani 1 1 d . . . . .
H28 H 0.9799 0.3355 0.3576 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8205(5) 0.3132(4) 0.3374(4) 0.0313(12) Uani 1 1 d . . . . .
H29 H 0.7995 0.3051 0.2813 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7425(5) 0.3058(3) 0.3720(3) 0.0234(10) Uani 1 1 d . . . . .
C31 C 0.9158(5) 0.3607(4) 0.5896(4) 0.0299(11) Uani 1 1 d . . . . .
H31 H 0.8814 0.3194 0.6143 0.036 Uiso 1 1 calc R U . . .
C32 C 1.0381(5) 0.3594(5) 0.6378(4) 0.0437(16) Uani 1 1 d . . . . .
H32A H 1.0510 0.3605 0.6952 0.066 Uiso 1 1 calc R U . . .
H32B H 1.0720 0.4077 0.6240 0.066 Uiso 1 1 calc R U . . .
H32C H 1.0697 0.3092 0.6252 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8688(6) 0.4446(4) 0.5962(4) 0.0382(14) Uani 1 1 d . . . . .
H33A H 0.8743 0.4537 0.6515 0.057 Uiso 1 1 calc R U . . .
H33B H 0.7923 0.4467 0.5603 0.057 Uiso 1 1 calc R U . . .
H33C H 0.9095 0.4876 0.5809 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6249(4) 0.2914(3) 0.3197(3) 0.0247(10) Uani 1 1 d . . . . .
H34 H 0.5958 0.2492 0.3471 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6043(6) 0.2593(5) 0.2352(4) 0.0438(16) Uani 1 1 d . . . . .
H35A H 0.5261 0.2514 0.2065 0.066 Uiso 1 1 calc R U . . .
H35B H 0.6419 0.2066 0.2386 0.066 Uiso 1 1 calc R U . . .
H35C H 0.6318 0.2993 0.2063 0.066 Uiso 1 1 calc R U . . .
C36 C 0.5588(5) 0.3709(4) 0.3138(4) 0.0315(12) Uani 1 1 d D . . . .
C37 C 0.4647(4) 0.3914(3) 0.5930(3) 0.0232(10) Uani 1 1 d . . . . .
C38 C 0.3920(5) 0.3860(4) 0.6365(3) 0.0293(11) Uani 1 1 d . . . . .
C39 C 0.3400(5) 0.4541(4) 0.6511(4) 0.0364(14) Uani 1 1 d . . . . .
H39 H 0.2922 0.4472 0.6792 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3550(6) 0.5314(4) 0.6265(4) 0.0429(16) Uani 1 1 d . . . . .
H40 H 0.3168 0.5774 0.6358 0.051 Uiso 1 1 calc R U . . .
C41 C 0.4271(6) 0.5409(4) 0.5878(4) 0.0388(14) Uani 1 1 d . . . . .
H41 H 0.4401 0.5946 0.5723 0.047 Uiso 1 1 calc R U . . .
C42 C 0.4814(5) 0.4744(4) 0.5705(3) 0.0284(11) Uani 1 1 d . . . . .
C43 C 0.3677(5) 0.3017(4) 0.6633(4) 0.0311(12) Uani 1 1 d . . . . .
H43 H 0.4354 0.2679 0.6776 0.037 Uiso 1 1 calc R U . . .
C44 C 0.3359(6) 0.3046(5) 0.7374(4) 0.0435(17) Uani 1 1 d . . . . .
H44A H 0.3387 0.2489 0.7590 0.065 Uiso 1 1 calc R U . . .
H44B H 0.2620 0.3266 0.7222 0.065 Uiso 1 1 calc R U . . .
H44C H 0.3868 0.3403 0.7782 0.065 Uiso 1 1 calc R U . . .
C45 C 0.2781(5) 0.2573(4) 0.5940(4) 0.0387(14) Uani 1 1 d . . . . .
H45A H 0.2613 0.2043 0.6131 0.058 Uiso 1 1 calc R U . . .
H45B H 0.3036 0.2477 0.5500 0.058 Uiso 1 1 calc R U . . .
H45C H 0.2125 0.2915 0.5751 0.058 Uiso 1 1 calc R U . . .
C46 C 0.5577(5) 0.4958(3) 0.5273(4) 0.0299(12) Uani 1 1 d . . . . .
H46 H 0.5962 0.4444 0.5220 0.036 Uiso 1 1 calc R U . . .
C47 C 0.6431(6) 0.5602(4) 0.5719(5) 0.0442(16) Uani 1 1 d . . . . .
H47A H 0.6939 0.5679 0.5443 0.066 Uiso 1 1 calc R U . . .
H47B H 0.6830 0.5412 0.6268 0.066 Uiso 1 1 calc R U . . .
H47C H 0.6071 0.6126 0.5734 0.066 Uiso 1 1 calc R U . . .
C48 C 0.4958(7) 0.5306(4) 0.4423(5) 0.0412(14) Uani 1 1 d . . . . .
H48A H 0.5455 0.5346 0.4133 0.062 Uiso 1 1 calc R U . . .
H48B H 0.4673 0.5854 0.4465 0.062 Uiso 1 1 calc R U . . .
H48C H 0.4355 0.4937 0.4133 0.062 Uiso 1 1 calc R U . . .
C49 C 0.2883(7) 0.0541(6) 0.5215(4) 0.052(2) Uani 1 1 d . . . . .
H49A H 0.3180 0.0144 0.4930 0.063 Uiso 1 1 calc R U . . .
H49B H 0.2650 0.1044 0.4883 0.063 Uiso 1 1 calc R U . . .
C50 C 0.1977(7) 0.0181(7) 0.5371(6) 0.070(3) Uani 1 1 d . . . . .
H50A H 0.1581 -0.0217 0.4947 0.084 Uiso 1 1 calc R U . . .
H50B H 0.1465 0.0613 0.5400 0.084 Uiso 1 1 calc R U . . .
C51 C 0.2477(7) -0.0232(5) 0.6141(5) 0.057(2) Uani 1 1 d . . . . .
H51A H 0.2750 -0.0784 0.6075 0.069 Uiso 1 1 calc R U . . .
H51B H 0.1956 -0.0289 0.6416 0.069 Uiso 1 1 calc R U . . .
C52 C 0.3380(6) 0.0325(4) 0.6587(4) 0.0422(16) Uani 1 1 d . . . . .
H52A H 0.3143 0.0729 0.6902 0.051 Uiso 1 1 calc R U . . .
H52B H 0.4001 0.0007 0.6957 0.051 Uiso 1 1 calc R U . . .
C53 C 0.2649(6) 0.4143(5) 0.2968(4) 0.0461(17) Uani 1 1 d . . . . .
H53A H 0.2268 0.3754 0.2530 0.055 Uiso 1 1 calc R U . . .
H53B H 0.3186 0.4458 0.2818 0.055 Uiso 1 1 calc R U . . .
C54 C 0.1849(8) 0.4719(6) 0.3117(5) 0.066(3) Uani 1 1 d . . . . .
H54A H 0.2033 0.5299 0.3053 0.080 Uiso 1 1 calc R U . . .
H54B H 0.1103 0.4607 0.2735 0.080 Uiso 1 1 calc R U . . .
C55 C 0.1925(6) 0.4566(5) 0.3951(5) 0.0465(17) Uani 1 1 d . . . . .
H55A H 0.1195 0.4550 0.3984 0.056 Uiso 1 1 calc R U . . .
H55B H 0.2364 0.4997 0.4318 0.056 Uiso 1 1 calc R U . . .
C56 C 0.2474(5) 0.3739(4) 0.4152(4) 0.0347(13) Uani 1 1 d . . . . .
H56A H 0.2893 0.3693 0.4734 0.042 Uiso 1 1 calc R U . . .
H56B H 0.1931 0.3289 0.3988 0.042 Uiso 1 1 calc R U . . .
C57 C 0.9130(6) 0.1135(7) 0.4445(5) 0.057(2) Uani 1 1 d . . . . .
H57A H 0.9640 0.0847 0.4921 0.068 Uiso 1 1 calc R U . . .
H57B H 0.9274 0.1734 0.4514 0.068 Uiso 1 1 calc R U . . .
C58 C 0.9278(9) 0.0841(6) 0.3712(6) 0.067(3) Uani 1 1 d . . . . .
H58A H 0.9569 0.1288 0.3473 0.080 Uiso 1 1 calc R U . . .
H58B H 0.9792 0.0371 0.3839 0.080 Uiso 1 1 calc R U . . .
C59 C 0.8207(8) 0.0584(8) 0.3159(5) 0.076(3) Uani 1 1 d . . . . .
H59A H 0.8248 0.0024 0.2954 0.091 Uiso 1 1 calc R U . . .
H59B H 0.7945 0.0967 0.2699 0.091 Uiso 1 1 calc R U . . .
C60 C 0.7456(9) 0.0590(7) 0.3593(6) 0.079(3) Uani 1 1 d . . . . .
H60A H 0.6794 0.0909 0.3291 0.095 Uiso 1 1 calc R U . . .
H60B H 0.7238 0.0020 0.3663 0.095 Uiso 1 1 calc R U . . .
C61 C 0.8929(5) 0.3905(5) 0.8124(4) 0.0425(15) Uani 1 1 d . . . . .
H61A H 0.9442 0.4260 0.7985 0.051 Uiso 1 1 calc R U . . .
H61B H 0.9160 0.3324 0.8129 0.051 Uiso 1 1 calc R U . . .
C62 C 0.8915(8) 0.4134(7) 0.8910(5) 0.071(3) Uani 1 1 d . . . . .
H62A H 0.9577 0.4450 0.9219 0.086 Uiso 1 1 calc R U . . .
H62B H 0.8884 0.3636 0.9219 0.086 Uiso 1 1 calc R U . . .
C63 C 0.7906(6) 0.4660(4) 0.8751(4) 0.0411(15) Uani 1 1 d . . . . .
H63A H 0.7444 0.4429 0.9025 0.049 Uiso 1 1 calc R U . . .
H63B H 0.8107 0.5232 0.8939 0.049 Uiso 1 1 calc R U . . .
C64 C 0.7326(6) 0.4636(4) 0.7857(4) 0.0456(17) Uani 1 1 d . . . . .
H64A H 0.6549 0.4502 0.7721 0.055 Uiso 1 1 calc R U . . .
H64B H 0.7377 0.5178 0.7621 0.055 Uiso 1 1 calc R U . . .
H12A H 0.589(5) 0.093(4) 0.737(4) 0.028(17) Uiso 1 1 d . . . . .
H12B H 0.599(5) 0.105(4) 0.818(4) 0.027(17) Uiso 1 1 d . . . . .
H12C H 0.509(7) 0.154(5) 0.751(5) 0.04(2) Uiso 1 1 d . . . . .
H36A H 0.481(3) 0.361(5) 0.294(5) 0.04(2) Uiso 1 1 d D . . . .
H36B H 0.585(7) 0.406(5) 0.361(4) 0.07(3) Uiso 1 1 d D . . . .
H36C H 0.573(5) 0.402(4) 0.276(4) 0.023(15) Uiso 1 1 d . . . . .
N1 N 0.7133(4) 0.1850(3) 0.6488(3) 0.0201(9) Uani 1 1 d . . . . .
N2 N 0.5188(4) 0.1510(3) 0.4720(3) 0.0194(8) Uani 1 1 d . . . . .
N3 N 0.6963(4) 0.3032(3) 0.4936(3) 0.0183(8) Uani 1 1 d . . . . .
N4 N 0.5105(4) 0.3224(3) 0.5735(3) 0.0203(9) Uani 1 1 d . . . . .
O1 O 0.3687(4) 0.0740(3) 0.5987(2) 0.0356(10) Uani 1 1 d . . . . .
O2 O 0.3184(3) 0.3702(3) 0.3710(3) 0.0325(9) Uani 1 1 d . . . . .
O3 O 0.8020(4) 0.0964(3) 0.4359(3) 0.0341(9) Uani 1 1 d . . . . .
O4 O 0.7841(3) 0.4013(3) 0.7552(2) 0.0331(9) Uani 1 1 d . . . . .
Yb1 Yb 0.51626(2) 0.17656(2) 0.60068(2) 0.01926(5) Uani 1 1 d . . . . .
Yb2 Yb 0.50016(2) 0.29604(2) 0.44178(2) 0.01813(5) Uani 1 1 d . . . . .
Yb3 Yb 0.71078(2) 0.16036(2) 0.51729(2) 0.01823(5) Uani 1 1 d . . . . .
Yb4 Yb 0.70209(2) 0.32960(2) 0.62686(2) 0.01921(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_4 C4_4 1.42(2) . ?
O1_4 C1_4 1.43(2) . ?
C1_4 C2_4 1.42(2) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.42(2) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.42(2) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O1_3 C1_3 1.407(16) . ?
O1_3 C4_3 1.443(17) . ?
C1_3 C2_3 1.430(16) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.422(18) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.365(17) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O1_2 C1_2 1.45(2) . ?
O1_2 C4_2 1.45(2) . ?
C1_2 C2_2 1.43(2) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.43(2) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.43(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_1 C1_1 1.450(17) . ?
O1_1 C4_1 1.464(16) . ?
C1_1 C2_1 1.400(16) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.387(15) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.475(16) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C1 N1 1.372(7) . ?
C1 C2 1.448(8) . ?
C1 C6 1.459(8) . ?
C1 Yb4 3.016(5) . ?
C2 C3 1.389(8) . ?
C2 C7 1.526(8) . ?
C3 C4 1.377(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(8) . ?
C5 H5 0.9500 . ?
C6 C10 1.515(8) . ?
C7 C8 1.516(8) . ?
C7 C9 1.539(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.520(8) . ?
C10 C12 1.541(8) . ?
C10 Yb1 3.173(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Yb1 2.954(6) . ?
C12 H12A 0.92(7) . ?
C12 H12B 0.90(7) . ?
C12 H12C 0.92(8) . ?
C13 N2 1.370(6) . ?
C13 C14 1.453(7) . ?
C13 C18 1.460(7) . ?
C13 Yb1 3.188(5) . ?
C14 C15 1.380(7) . ?
C14 C19 1.503(8) . ?
C15 C16 1.377(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(7) . ?
C17 H17 0.9500 . ?
C18 C22 1.514(8) . ?
C19 C20 1.527(9) . ?
C19 C21 1.542(9) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.523(9) . ?
C22 C24 1.537(10) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N3 1.373(6) . ?
C25 C30 1.446(7) . ?
C25 C26 1.452(8) . ?
C25 Yb3 2.956(5) . ?
C26 C27 1.393(8) . ?
C26 C31 1.524(8) . ?
C27 C28 1.387(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(8) . ?
C29 H29 0.9500 . ?
C30 C34 1.510(8) . ?
C31 C33 1.521(9) . ?
C31 C32 1.528(9) . ?
C31 Yb4 3.177(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Yb4 3.090(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.531(8) . ?
C34 C36 1.541(8) . ?
C34 Yb2 3.195(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Yb2 2.945(6) . ?
C36 H36A 0.98(3) . ?
C36 H36B 0.98(3) . ?
C36 H36C 0.92(7) . ?
C37 N4 1.379(7) . ?
C37 C42 1.446(8) . ?
C37 C38 1.448(8) . ?
C37 Yb4 3.136(5) . ?
C38 C39 1.377(8) . ?
C38 C43 1.524(9) . ?
C39 C40 1.369(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(8) . ?
C41 H41 0.9500 . ?
C42 C46 1.524(8) . ?
C43 C44 1.536(8) . ?
C43 C45 1.546(10) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.531(9) . ?
C46 C48 1.548(9) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O1 1.439(8) . ?
C49 C50 1.451(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.458(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.477(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O1 1.450(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O2 1.447(7) . ?
C53 C54 1.509(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.484(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.505(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O2 1.437(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O3 1.445(9) . ?
C57 C58 1.480(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.460(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.471(13) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O3 1.436(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O4 1.439(8) . ?
C61 C62 1.465(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.520(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.503(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O4 1.435(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
N1 Yb4 2.374(4) . ?
N1 Yb3 2.383(5) . ?
N1 Yb1 2.430(5) . ?
N2 Yb1 2.361(5) . ?
N2 Yb3 2.370(5) . ?
N2 Yb2 2.407(4) . ?
N3 Yb3 2.352(4) . ?
N3 Yb4 2.405(4) . ?
N3 Yb2 2.416(5) . ?
N4 Yb2 2.357(5) . ?
N4 Yb4 2.360(5) . ?
N4 Yb1 2.412(4) . ?
O1 Yb1 2.557(4) . ?
O2 Yb2 2.568(4) . ?
O3 Yb3 2.444(4) . ?
O4 Yb4 2.451(4) . ?
Yb1 Yb2 3.3914(3) . ?
Yb1 Yb4 3.4035(3) . ?
Yb1 Yb3 3.4319(3) . ?
Yb1 H12A 2.65(7) . ?
Yb2 Yb3 3.4163(3) . ?
Yb2 Yb4 3.4557(3) . ?
Yb3 Yb4 3.4053(3) . ?

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
C4_4 O1_4 C1_4 113(2) . . ?
C2_4 C1_4 O1_4 101(2) . . ?
C2_4 C1_4 H1A_4 111.5 . . ?
O1_4 C1_4 H1A_4 111.5 . . ?
C2_4 C1_4 H1B_4 111.5 . . ?
O1_4 C1_4 H1B_4 111.5 . . ?
H1A_4 C1_4 H1B_4 109.3 . . ?
C3_4 C2_4 C1_4 111(2) . . ?
C3_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C3_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 108.1 . . ?
C4_4 C3_4 C2_4 106(2) . . ?
C4_4 C3_4 H3A_4 110.5 . . ?
C2_4 C3_4 H3A_4 110.5 . . ?
C4_4 C3_4 H3B_4 110.5 . . ?
C2_4 C3_4 H3B_4 110.6 . . ?
H3A_4 C3_4 H3B_4 108.7 . . ?
C3_4 C4_4 O1_4 104(2) . . ?
C3_4 C4_4 H4A_4 110.9 . . ?
O1_4 C4_4 H4A_4 110.9 . . ?
C3_4 C4_4 H4B_4 110.9 . . ?
O1_4 C4_4 H4B_4 110.9 . . ?
H4A_4 C4_4 H4B_4 108.9 . . ?
C1_3 O1_3 C4_3 109.1(13) . . ?
O1_3 C1_3 C2_3 105.1(12) . . ?
O1_3 C1_3 H1A_3 110.7 . . ?
C2_3 C1_3 H1A_3 110.7 . . ?
O1_3 C1_3 H1B_3 110.7 . . ?
C2_3 C1_3 H1B_3 110.7 . . ?
H1A_3 C1_3 H1B_3 108.8 . . ?
C3_3 C2_3 C1_3 108.6(13) . . ?
C3_3 C2_3 H2A_3 110.0 . . ?
C1_3 C2_3 H2A_3 110.0 . . ?
C3_3 C2_3 H2B_3 110.0 . . ?
C1_3 C2_3 H2B_3 110.0 . . ?
H2A_3 C2_3 H2B_3 108.4 . . ?
C4_3 C3_3 C2_3 108.3(16) . . ?
C4_3 C3_3 H3A_3 110.0 . . ?
C2_3 C3_3 H3A_3 110.0 . . ?
C4_3 C3_3 H3B_3 110.0 . . ?
C2_3 C3_3 H3B_3 110.0 . . ?
H3A_3 C3_3 H3B_3 108.4 . . ?
C3_3 C4_3 O1_3 106.6(15) . . ?
C3_3 C4_3 H4A_3 110.4 . . ?
O1_3 C4_3 H4A_3 110.4 . . ?
C3_3 C4_3 H4B_3 110.4 . . ?
O1_3 C4_3 H4B_3 110.4 . . ?
H4A_3 C4_3 H4B_3 108.6 . . ?
C1_2 O1_2 C4_2 96(3) . . ?
C2_2 C1_2 O1_2 101(2) . . ?
C2_2 C1_2 H1A_2 111.5 . . ?
O1_2 C1_2 H1A_2 111.5 . . ?
C2_2 C1_2 H1B_2 111.5 . . ?
O1_2 C1_2 H1B_2 111.5 . . ?
H1A_2 C1_2 H1B_2 109.3 . . ?
C3_2 C2_2 C1_2 104(2) . . ?
C3_2 C2_2 H2A_2 111.0 . . ?
C1_2 C2_2 H2A_2 111.0 . . ?
C3_2 C2_2 H2B_2 111.0 . . ?
C1_2 C2_2 H2B_2 111.0 . . ?
H2A_2 C2_2 H2B_2 109.0 . . ?
C4_2 C3_2 C2_2 105(2) . . ?
C4_2 C3_2 H3A_2 110.7 . . ?
C2_2 C3_2 H3A_2 110.7 . . ?
C4_2 C3_2 H3B_2 110.7 . . ?
C2_2 C3_2 H3B_2 110.7 . . ?
H3A_2 C3_2 H3B_2 108.8 . . ?
C3_2 C4_2 O1_2 98(2) . . ?
C3_2 C4_2 H4A_2 112.2 . . ?
O1_2 C4_2 H4A_2 112.2 . . ?
C3_2 C4_2 H4B_2 112.2 . . ?
O1_2 C4_2 H4B_2 112.2 . . ?
H4A_2 C4_2 H4B_2 109.8 . . ?
C1_1 O1_1 C4_1 103.8(11) . . ?
C2_1 C1_1 O1_1 110.2(13) . . ?
C2_1 C1_1 H1A_1 109.6 . . ?
O1_1 C1_1 H1A_1 109.6 . . ?
C2_1 C1_1 H1B_1 109.6 . . ?
O1_1 C1_1 H1B_1 109.6 . . ?
H1A_1 C1_1 H1B_1 108.1 . . ?
C3_1 C2_1 C1_1 104.7(12) . . ?
C3_1 C2_1 H2A_1 110.8 . . ?
C1_1 C2_1 H2A_1 110.8 . . ?
C3_1 C2_1 H2B_1 110.8 . . ?
C1_1 C2_1 H2B_1 110.8 . . ?
H2A_1 C2_1 H2B_1 108.9 . . ?
C2_1 C3_1 C4_1 109.7(12) . . ?
C2_1 C3_1 H3A_1 109.7 . . ?
C4_1 C3_1 H3A_1 109.7 . . ?
C2_1 C3_1 H3B_1 109.7 . . ?
C4_1 C3_1 H3B_1 109.7 . . ?
H3A_1 C3_1 H3B_1 108.2 . . ?
O1_1 C4_1 C3_1 105.3(11) . . ?
O1_1 C4_1 H4A_1 110.7 . . ?
C3_1 C4_1 H4A_1 110.7 . . ?
O1_1 C4_1 H4B_1 110.7 . . ?
C3_1 C4_1 H4B_1 110.7 . . ?
H4A_1 C4_1 H4B_1 108.8 . . ?
N1 C1 C2 123.6(5) . . ?
N1 C1 C6 122.8(5) . . ?
C2 C1 C6 113.6(5) . . ?
N1 C1 Yb4 49.8(2) . . ?
C2 C1 Yb4 117.8(3) . . ?
C6 C1 Yb4 103.0(3) . . ?
C3 C2 C1 122.4(5) . . ?
C3 C2 C7 118.4(5) . . ?
C1 C2 C7 119.0(5) . . ?
C4 C3 C2 122.2(6) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 122.1(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 121.8(5) . . ?
C5 C6 C10 119.3(5) . . ?
C1 C6 C10 118.8(5) . . ?
C8 C7 C2 116.0(5) . . ?
C8 C7 C9 109.2(6) . . ?
C2 C7 C9 109.0(5) . . ?
C8 C7 H7 107.4 . . ?
C2 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 114.7(5) . . ?
C6 C10 C12 110.0(5) . . ?
C11 C10 C12 110.1(5) . . ?
C6 C10 Yb1 103.1(3) . . ?
C11 C10 Yb1 139.3(4) . . ?
C12 C10 Yb1 67.7(3) . . ?
C6 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
Yb1 C10 H10 44.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 Yb1 83.5(3) . . ?
C10 C12 H12A 117(4) . . ?
Yb1 C12 H12A 62(4) . . ?
C10 C12 H12B 106(4) . . ?
Yb1 C12 H12B 166(4) . . ?
H12A C12 H12B 104(6) . . ?
C10 C12 H12C 99(5) . . ?
Yb1 C12 H12C 69(5) . . ?
H12A C12 H12C 113(7) . . ?
H12B C12 H12C 118(7) . . ?
N2 C13 C14 122.8(5) . . ?
N2 C13 C18 124.2(5) . . ?
C14 C13 C18 112.9(4) . . ?
N2 C13 Yb1 42.3(2) . . ?
C14 C13 Yb1 124.5(3) . . ?
C18 C13 Yb1 102.4(3) . . ?
C15 C14 C13 122.7(5) . . ?
C15 C14 C19 119.0(5) . . ?
C13 C14 C19 118.3(5) . . ?
C16 C15 C14 122.3(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 118.0(5) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 122.1(5) . . ?
C17 C18 C22 115.6(5) . . ?
C13 C18 C22 122.2(5) . . ?
C14 C19 C20 110.3(5) . . ?
C14 C19 C21 114.8(5) . . ?
C20 C19 C21 109.8(5) . . ?
C14 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 112.5(5) . . ?
C18 C22 C24 111.7(5) . . ?
C23 C22 C24 109.6(6) . . ?
C18 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C30 122.9(5) . . ?
N3 C25 C26 122.7(5) . . ?
C30 C25 C26 114.4(5) . . ?
N3 C25 Yb3 51.1(2) . . ?
C30 C25 Yb3 107.3(3) . . ?
C26 C25 Yb3 112.3(3) . . ?
C27 C26 C25 121.5(6) . . ?
C27 C26 C31 120.0(5) . . ?
C25 C26 C31 118.5(5) . . ?
C28 C27 C26 121.8(6) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 118.5(6) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 122.0(6) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 121.7(5) . . ?
C29 C30 C34 119.9(5) . . ?
C25 C30 C34 118.3(5) . . ?
C33 C31 C26 108.4(5) . . ?
C33 C31 C32 110.3(5) . . ?
C26 C31 C32 115.5(5) . . ?
C33 C31 Yb4 72.8(3) . . ?
C26 C31 Yb4 103.9(3) . . ?
C32 C31 Yb4 135.9(4) . . ?
C33 C31 H31 107.5 . . ?
C26 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
Yb4 C31 H31 38.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 Yb4 79.1(3) . . ?
C31 C33 H33A 109.5 . . ?
Yb4 C33 H33A 72.6 . . ?
C31 C33 H33B 109.5 . . ?
Yb4 C33 H33B 60.3 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
Yb4 C33 H33C 169.0 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 115.8(5) . . ?
C30 C34 C36 110.0(5) . . ?
C35 C34 C36 109.2(5) . . ?
C30 C34 Yb2 104.1(3) . . ?
C35 C34 Yb2 137.7(4) . . ?
C36 C34 Yb2 66.6(3) . . ?
C30 C34 H34 107.2 . . ?
C35 C34 H34 107.2 . . ?
C36 C34 H34 107.2 . . ?
Yb2 C34 H34 44.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 Yb2 84.7(3) . . ?
C34 C36 H36A 113(5) . . ?
Yb2 C36 H36A 70(5) . . ?
C34 C36 H36B 114(6) . . ?
Yb2 C36 H36B 71(6) . . ?
H36A C36 H36B 114(7) . . ?
C34 C36 H36C 104(4) . . ?
Yb2 C36 H36C 171(4) . . ?
H36A C36 H36C 108(6) . . ?
H36B C36 H36C 103(7) . . ?
N4 C37 C42 124.0(5) . . ?
N4 C37 C38 122.0(5) . . ?
C42 C37 C38 114.1(5) . . ?
N4 C37 Yb4 44.5(3) . . ?
C42 C37 Yb4 96.1(3) . . ?
C38 C37 Yb4 133.8(4) . . ?
C39 C38 C37 122.1(6) . . ?
C39 C38 C43 118.8(5) . . ?
C37 C38 C43 119.0(5) . . ?
C40 C39 C38 122.1(6) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 118.3(6) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C40 C41 C42 122.3(6) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C41 C42 C37 121.0(5) . . ?
C41 C42 C46 115.4(5) . . ?
C37 C42 C46 123.6(5) . . ?
C38 C43 C44 113.8(6) . . ?
C38 C43 C45 110.7(5) . . ?
C44 C43 C45 109.8(5) . . ?
C38 C43 H43 107.5 . . ?
C44 C43 H43 107.5 . . ?
C45 C43 H43 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C47 112.8(5) . . ?
C42 C46 C48 112.1(5) . . ?
C47 C46 C48 106.8(5) . . ?
C42 C46 H46 108.3 . . ?
C47 C46 H46 108.3 . . ?
C48 C46 H46 108.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 105.8(6) . . ?
O1 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
O1 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
C49 C50 C51 104.5(7) . . ?
C49 C50 H50A 110.8 . . ?
C51 C50 H50A 110.8 . . ?
C49 C50 H50B 110.8 . . ?
C51 C50 H50B 110.8 . . ?
H50A C50 H50B 108.9 . . ?
C50 C51 C52 103.1(6) . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
C52 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
O1 C52 C51 105.8(6) . . ?
O1 C52 H52A 110.6 . . ?
C51 C52 H52A 110.6 . . ?
O1 C52 H52B 110.6 . . ?
C51 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
O2 C53 C54 106.3(6) . . ?
O2 C53 H53A 110.5 . . ?
C54 C53 H53A 110.5 . . ?
O2 C53 H53B 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
C55 C54 C53 106.5(6) . . ?
C55 C54 H54A 110.4 . . ?
C53 C54 H54A 110.4 . . ?
C55 C54 H54B 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
C54 C55 C56 103.8(6) . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
C56 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
O2 C56 C55 105.1(5) . . ?
O2 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
O2 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
O3 C57 C58 107.8(7) . . ?
O3 C57 H57A 110.2 . . ?
C58 C57 H57A 110.2 . . ?
O3 C57 H57B 110.2 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C59 C58 C57 106.4(7) . . ?
C59 C58 H58A 110.4 . . ?
C57 C58 H58A 110.4 . . ?
C59 C58 H58B 110.4 . . ?
C57 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
C58 C59 C60 108.3(7) . . ?
C58 C59 H59A 110.0 . . ?
C60 C59 H59A 110.0 . . ?
C58 C59 H59B 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
O3 C60 C59 107.2(7) . . ?
O3 C60 H60A 110.3 . . ?
C59 C60 H60A 110.3 . . ?
O3 C60 H60B 110.3 . . ?
C59 C60 H60B 110.3 . . ?
H60A C60 H60B 108.5 . . ?
O4 C61 C62 107.0(6) . . ?
O4 C61 H61A 110.3 . . ?
C62 C61 H61A 110.3 . . ?
O4 C61 H61B 110.3 . . ?
C62 C61 H61B 110.3 . . ?
H61A C61 H61B 108.6 . . ?
C61 C62 C63 106.5(7) . . ?
C61 C62 H62A 110.4 . . ?
C63 C62 H62A 110.4 . . ?
C61 C62 H62B 110.4 . . ?
C63 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
C64 C63 C62 104.7(6) . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
O4 C64 C63 107.3(5) . . ?
O4 C64 H64A 110.2 . . ?
C63 C64 H64A 110.2 . . ?
O4 C64 H64B 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
C1 N1 Yb4 104.0(3) . . ?
C1 N1 Yb3 135.7(4) . . ?
Yb4 N1 Yb3 91.42(15) . . ?
C1 N1 Yb1 129.5(4) . . ?
Yb4 N1 Yb1 90.21(15) . . ?
Yb3 N1 Yb1 90.96(15) . . ?
C13 N2 Yb1 114.8(3) . . ?
C13 N2 Yb3 121.0(4) . . ?
Yb1 N2 Yb3 93.01(16) . . ?
C13 N2 Yb2 135.5(3) . . ?
Yb1 N2 Yb2 90.67(15) . . ?
Yb3 N2 Yb2 91.32(15) . . ?
C25 N3 Yb3 101.8(3) . . ?
C25 N3 Yb4 132.9(3) . . ?
Yb3 N3 Yb4 91.42(15) . . ?
C25 N3 Yb2 132.3(3) . . ?
Yb3 N3 Yb2 91.51(15) . . ?
Yb4 N3 Yb2 91.58(15) . . ?
C37 N4 Yb2 122.3(3) . . ?
C37 N4 Yb4 111.3(3) . . ?
Yb2 N4 Yb4 94.22(17) . . ?
C37 N4 Yb1 136.8(4) . . ?
Yb2 N4 Yb1 90.64(15) . . ?
Yb4 N4 Yb1 90.99(15) . . ?
C49 O1 C52 107.7(5) . . ?
C49 O1 Yb1 116.6(4) . . ?
C52 O1 Yb1 135.5(4) . . ?
C56 O2 C53 106.9(5) . . ?
C56 O2 Yb2 115.5(3) . . ?
C53 O2 Yb2 137.6(4) . . ?
C60 O3 C57 109.5(6) . . ?
C60 O3 Yb3 123.7(5) . . ?
C57 O3 Yb3 124.1(4) . . ?
C64 O4 C61 107.7(5) . . ?
C64 O4 Yb4 125.9(4) . . ?
C61 O4 Yb4 126.4(4) . . ?
N2 Yb1 N4 89.10(15) . . ?
N2 Yb1 N1 87.56(16) . . ?
N4 Yb1 N1 88.05(15) . . ?
N2 Yb1 O1 99.12(14) . . ?
N4 Yb1 O1 132.01(16) . . ?
N1 Yb1 O1 139.12(15) . . ?
N2 Yb1 C12 150.69(17) . . ?
N4 Yb1 C12 115.58(16) . . ?
N1 Yb1 C12 78.27(16) . . ?
O1 Yb1 C12 76.61(15) . . ?
N2 Yb1 C10 149.13(15) . . ?
N4 Yb1 C10 90.33(15) . . ?
N1 Yb1 C10 61.57(15) . . ?
O1 Yb1 C10 104.04(13) . . ?
C12 Yb1 C10 28.85(15) . . ?
N2 Yb1 C13 22.96(13) . . ?
N4 Yb1 C13 108.01(14) . . ?
N1 Yb1 C13 100.90(14) . . ?
O1 Yb1 C13 76.79(13) . . ?
C12 Yb1 C13 136.30(15) . . ?
C10 Yb1 C13 154.76(14) . . ?
N2 Yb1 Yb2 45.21(10) . . ?
N4 Yb1 Yb2 44.03(11) . . ?
N1 Yb1 Yb2 89.61(11) . . ?
O1 Yb1 Yb2 123.34(10) . . ?
C12 Yb1 Yb2 157.27(11) . . ?
C10 Yb1 Yb2 128.57(9) . . ?
C13 Yb1 Yb2 64.55(9) . . ?
N2 Yb1 Yb4 89.60(11) . . ?
N4 Yb1 Yb4 43.88(12) . . ?
N1 Yb1 Yb4 44.23(10) . . ?
O1 Yb1 Yb4 170.56(10) . . ?
C12 Yb1 Yb4 97.52(12) . . ?
C10 Yb1 Yb4 69.19(10) . . ?
C13 Yb1 Yb4 112.20(9) . . ?
Yb2 Yb1 Yb4 61.138(7) . . ?
N2 Yb1 Yb3 43.59(11) . . ?
N4 Yb1 Yb3 87.67(11) . . ?
N1 Yb1 Yb3 43.97(11) . . ?
O1 Yb1 Yb3 129.49(10) . . ?
C12 Yb1 Yb3 117.93(13) . . ?
C10 Yb1 Yb3 105.54(10) . . ?
C13 Yb1 Yb3 59.51(9) . . ?
Yb2 Yb1 Yb3 60.086(7) . . ?
Yb4 Yb1 Yb3 59.759(7) . . ?
N2 Yb1 H12A 133.1(15) . . ?
N4 Yb1 H12A 131.6(15) . . ?
N1 Yb1 H12A 74.0(15) . . ?
O1 Yb1 H12A 72.2(15) . . ?
C12 Yb1 H12A 17.8(15) . . ?
C10 Yb1 H12A 41.5(15) . . ?
C13 Yb1 H12A 119.3(15) . . ?
Yb2 Yb1 H12A 163.6(15) . . ?
Yb4 Yb1 H12A 104.4(15) . . ?
Yb3 Yb1 H12A 106.8(15) . . ?
N4 Yb2 N2 89.33(15) . . ?
N4 Yb2 N3 86.99(16) . . ?
N2 Yb2 N3 87.35(15) . . ?
N4 Yb2 O2 96.28(15) . . ?
N2 Yb2 O2 124.69(15) . . ?
N3 Yb2 O2 147.72(14) . . ?
N4 Yb2 C36 140.66(17) . . ?
N2 Yb2 C36 122.98(17) . . ?
N3 Yb2 C36 74.12(16) . . ?
O2 Yb2 C36 83.59(15) . . ?
N4 Yb2 C34 147.05(15) . . ?
N2 Yb2 C34 95.47(15) . . ?
N3 Yb2 C34 60.80(14) . . ?
O2 Yb2 C34 107.33(14) . . ?
C36 Yb2 C34 28.70(16) . . ?
N4 Yb2 Yb1 45.34(10) . . ?
N2 Yb2 Yb1 44.12(11) . . ?
N3 Yb2 Yb1 88.73(10) . . ?
O2 Yb2 Yb1 116.19(9) . . ?
C36 Yb2 Yb1 159.99(12) . . ?
C34 Yb2 Yb1 132.53(10) . . ?
N4 Yb2 Yb3 88.92(11) . . ?
N2 Yb2 Yb3 43.90(11) . . ?
N3 Yb2 Yb3 43.49(10) . . ?
O2 Yb2 Yb3 167.63(10) . . ?
C36 Yb2 Yb3 99.49(12) . . ?
C34 Yb2 Yb3 72.84(10) . . ?
Yb1 Yb2 Yb3 60.544(7) . . ?
N4 Yb2 Yb4 42.92(12) . . ?
N2 Yb2 Yb4 87.63(11) . . ?
N3 Yb2 Yb4 44.08(10) . . ?
O2 Yb2 Yb4 130.81(10) . . ?
C36 Yb2 Yb4 110.68(13) . . ?
C34 Yb2 Yb4 104.60(10) . . ?
Yb1 Yb2 Yb4 59.603(7) . . ?
Yb3 Yb2 Yb4 59.406(7) . . ?
N3 Yb3 N2 89.73(15) . . ?
N3 Yb3 N1 89.09(15) . . ?
N2 Yb3 N1 88.46(16) . . ?
N3 Yb3 O3 109.62(15) . . ?
N2 Yb3 O3 118.07(15) . . ?
N1 Yb3 O3 146.55(15) . . ?
N3 Yb3 C25 27.03(14) . . ?
N2 Yb3 C25 108.86(14) . . ?
N1 Yb3 C25 108.04(15) . . ?
O3 Yb3 C25 83.57(14) . . ?
N3 Yb3 Yb4 44.91(11) . . ?
N2 Yb3 Yb4 89.42(11) . . ?
N1 Yb3 Yb4 44.19(11) . . ?
O3 Yb3 Yb4 144.85(10) . . ?
C25 Yb3 Yb4 66.04(10) . . ?
N3 Yb3 Yb2 45.00(11) . . ?
N2 Yb3 Yb2 44.78(10) . . ?
N1 Yb3 Yb2 89.80(11) . . ?
O3 Yb3 Yb2 123.16(11) . . ?
C25 Yb3 Yb2 65.98(10) . . ?
Yb4 Yb3 Yb2 60.874(7) . . ?
N3 Yb3 Yb1 88.82(11) . . ?
N2 Yb3 Yb1 43.40(11) . . ?
N1 Yb3 Yb1 45.07(11) . . ?
O3 Yb3 Yb1 155.33(10) . . ?
C25 Yb3 Yb1 115.85(10) . . ?
Yb4 Yb3 Yb1 59.706(6) . . ?
Yb2 Yb3 Yb1 59.370(7) . . ?
N4 Yb4 N1 90.61(16) . . ?
N4 Yb4 N3 87.21(16) . . ?
N1 Yb4 N3 88.06(14) . . ?
N4 Yb4 O4 116.29(15) . . ?
N1 Yb4 O4 109.54(15) . . ?
N3 Yb4 O4 149.51(15) . . ?
N4 Yb4 C1 108.37(15) . . ?
N1 Yb4 C1 26.20(14) . . ?
N3 Yb4 C1 107.61(14) . . ?
O4 Yb4 C1 84.22(14) . . ?
N4 Yb4 C33 133.46(17) . . ?
N1 Yb4 C33 128.41(17) . . ?
N3 Yb4 C33 72.12(16) . . ?
O4 Yb4 C33 77.48(17) . . ?
C1 Yb4 C33 117.44(16) . . ?
N4 Yb4 C37 24.19(14) . . ?
N1 Yb4 C37 110.20(15) . . ?
N3 Yb4 C37 101.64(15) . . ?
O4 Yb4 C37 95.46(14) . . ?
C1 Yb4 C37 120.84(14) . . ?
C33 Yb4 C37 120.12(16) . . ?
N4 Yb4 C31 145.96(16) . . ?
N1 Yb4 C31 100.69(16) . . ?
N3 Yb4 C31 61.51(15) . . ?
O4 Yb4 C31 90.16(15) . . ?
C1 Yb4 C31 94.58(15) . . ?
C33 Yb4 C31 28.04(16) . . ?
C37 Yb4 C31 144.49(15) . . ?
N4 Yb4 Yb1 45.13(10) . . ?
N1 Yb4 Yb1 45.56(11) . . ?
N3 Yb4 Yb1 88.64(10) . . ?
O4 Yb4 Yb1 121.57(11) . . ?
C1 Yb4 Yb1 65.07(10) . . ?
C33 Yb4 Yb1 160.56(13) . . ?
C37 Yb4 Yb1 65.53(10) . . ?
C31 Yb4 Yb1 137.78(11) . . ?
N4 Yb4 Yb3 89.15(11) . . ?
N1 Yb4 Yb3 44.40(11) . . ?
N3 Yb4 Yb3 43.67(10) . . ?
O4 Yb4 Yb3 146.03(10) . . ?
C1 Yb4 Yb3 65.71(10) . . ?
C33 Yb4 Yb3 101.88(12) . . ?
C37 Yb4 Yb3 113.00(10) . . ?
C31 Yb4 Yb3 77.53(11) . . ?
Yb1 Yb4 Yb3 60.535(7) . . ?
N4 Yb4 Yb2 42.86(11) . . ?
N1 Yb4 Yb2 89.01(11) . . ?
N3 Yb4 Yb2 44.35(11) . . ?
O4 Yb4 Yb2 153.81(10) . . ?
C1 Yb4 Yb2 115.16(10) . . ?
C33 Yb4 Yb2 105.87(13) . . ?
C37 Yb4 Yb2 59.97(10) . . ?
C31 Yb4 Yb2 104.80(11) . . ?
Yb1 Yb4 Yb2 59.259(6) . . ?
Yb3 Yb4 Yb2 59.720(7) . . ?

_refine_diff_density_max         1.396
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.099


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_1-Yb_thp_mo_YbBn2_THP_0m
_database_code_depnum_ccdc_archive 'CCDC 1852184'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H54 O4 Yb'
_chemical_formula_weight         699.81

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   9.536(8)
_cell_length_b                   16.441(16)
_cell_length_c                   20.897(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.14(2)
_cell_angle_gamma                90
_cell_volume                     3257(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    180
_cell_measurement_theta_min      2.612
_cell_measurement_theta_max      29.41

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    2.905
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus-tube
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35996
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.960
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4038
_reflns_number_gt                3775
_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       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0280P)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_number_reflns         4038
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C1 C 0.2997(2) 0.40872(15) 0.24147(10) 0.0264(5) Uani 1 1 d . . . . .
H1A H 0.2133 0.4334 0.2191 0.032 Uiso 1 1 calc R U . . .
H1B H 0.3279 0.3636 0.2142 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2655(2) 0.37511(13) 0.30147(10) 0.0219(4) Uani 1 1 d . . . . .
C3 C 0.1463(2) 0.40099(14) 0.33156(11) 0.0259(5) Uani 1 1 d . . . . .
H3 H 0.0811 0.4376 0.3093 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1221(3) 0.37455(15) 0.39232(11) 0.0304(5) Uani 1 1 d . . . . .
H4 H 0.0417 0.3939 0.4109 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2133(3) 0.31998(15) 0.42699(11) 0.0319(5) Uani 1 1 d . . . . .
H5 H 0.1975 0.3032 0.4691 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3272(2) 0.29126(14) 0.39814(11) 0.0292(5) Uani 1 1 d . . . . .
H6 H 0.3894 0.2532 0.4204 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3524(2) 0.31693(14) 0.33729(11) 0.0254(5) Uani 1 1 d . . . . .
H7 H 0.4308 0.2949 0.3187 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1984(2) 0.62766(16) 0.27965(11) 0.0303(5) Uani 1 1 d . . . . .
H8A H 0.1656 0.5784 0.2552 0.036 Uiso 1 1 calc R U . . .
H8B H 0.1555 0.6756 0.2565 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1506(2) 0.62395(16) 0.34643(12) 0.0336(5) Uani 1 1 d . . . . .
H9A H 0.1868 0.5735 0.3682 0.040 Uiso 1 1 calc R U . . .
H9B H 0.0463 0.6225 0.3430 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2041(2) 0.69739(16) 0.38618(12) 0.0324(5) Uani 1 1 d . . . . .
H10A H 0.1810 0.6910 0.4310 0.039 Uiso 1 1 calc R U . . .
H10B H 0.1571 0.7473 0.3681 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3637(2) 0.70538(16) 0.38574(11) 0.0311(5) Uani 1 1 d . . . . .
H11A H 0.3965 0.7565 0.4075 0.037 Uiso 1 1 calc R U . . .
H11B H 0.4115 0.6594 0.4097 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4020(2) 0.70565(14) 0.31709(12) 0.0284(5) Uani 1 1 d . . . . .
H12A H 0.3605 0.7543 0.2944 0.034 Uiso 1 1 calc R U . . .
H12B H 0.5057 0.7089 0.3176 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4640(3) 0.48556(14) 0.08919(11) 0.0266(5) Uani 1 1 d . . . . .
H13A H 0.5440 0.4536 0.1102 0.032 Uiso 1 1 calc R U . . .
H13B H 0.4992 0.5185 0.0546 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3495(3) 0.42823(15) 0.06021(11) 0.0315(5) Uani 1 1 d . . . . .
H14A H 0.3185 0.3928 0.0943 0.038 Uiso 1 1 calc R U . . .
H14B H 0.3876 0.3931 0.0277 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2242(3) 0.47634(15) 0.02873(12) 0.0315(5) Uani 1 1 d . . . . .
H15A H 0.1463 0.4387 0.0140 0.038 Uiso 1 1 calc R U . . .
H15B H 0.2518 0.5059 -0.0092 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1744(2) 0.53707(16) 0.07723(12) 0.0315(5) Uani 1 1 d . . . . .
H16A H 0.1008 0.5728 0.0552 0.038 Uiso 1 1 calc R U . . .
H16B H 0.1324 0.5072 0.1116 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2966(2) 0.58846(14) 0.10678(10) 0.0251(4) Uani 1 1 d . . . . .
H17A H 0.3315 0.6229 0.0730 0.030 Uiso 1 1 calc R U . . .
H17B H 0.2633 0.6249 0.1397 0.030 Uiso 1 1 calc R U . . .
O1 O 0.35087(15) 0.63305(10) 0.28277(8) 0.0262(3) Uani 1 1 d . . . . .
O2 O 0.41017(16) 0.53881(10) 0.13595(7) 0.0222(3) Uani 1 1 d . . . . .
Yb1 Yb 0.5000 0.51829(2) 0.2500 0.01739(5) Uani 1 2 d S T 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
C1 C2 1.439(3) . ?
C1 Yb1 2.617(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.422(3) . ?
C2 C7 1.424(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 O1 1.452(3) . ?
C8 C9 1.515(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.450(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O2 1.446(3) . ?
C13 C14 1.518(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.516(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O2 1.439(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O1 Yb1 2.502(2) . ?
O2 Yb1 2.468(2) . ?
Yb1 O2 2.468(2) 2_655 ?
Yb1 O1 2.502(2) 2_655 ?
Yb1 C1 2.617(3) 2_655 ?

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
C2 C1 Yb1 115.89(14) . . ?
C2 C1 H1A 108.3 . . ?
Yb1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
Yb1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C7 114.6(2) . . ?
C3 C2 C1 122.5(2) . . ?
C7 C2 C1 122.8(2) . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 121.3(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 122.6(2) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
O1 C8 C9 111.06(18) . . ?
O1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
O1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 110.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 109.9(2) . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 110.24(19) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O1 C12 C11 111.30(19) . . ?
O1 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
O1 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
O2 C13 C14 110.7(2) . . ?
O2 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 110.3(2) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 109.7(2) . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 110.7(2) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O2 C17 C16 111.6(2) . . ?
O2 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
O2 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C12 O1 C8 110.77(17) . . ?
C12 O1 Yb1 125.84(13) . . ?
C8 O1 Yb1 122.53(14) . . ?
C17 O2 C13 111.26(16) . . ?
C17 O2 Yb1 130.89(13) . . ?
C13 O2 Yb1 117.26(13) . . ?
O2 Yb1 O2 164.28(8) . 2_655 ?
O2 Yb1 O1 90.72(6) . . ?
O2 Yb1 O1 77.37(6) 2_655 . ?
O2 Yb1 O1 77.36(6) . 2_655 ?
O2 Yb1 O1 90.72(6) 2_655 2_655 ?
O1 Yb1 O1 82.10(10) . 2_655 ?
O2 Yb1 C1 109.58(6) . 2_655 ?
O2 Yb1 C1 81.55(6) 2_655 2_655 ?
O1 Yb1 C1 158.80(6) . 2_655 ?
O1 Yb1 C1 96.07(9) 2_655 2_655 ?
O2 Yb1 C1 81.55(6) . . ?
O2 Yb1 C1 109.59(6) 2_655 . ?
O1 Yb1 C1 96.07(9) . . ?
O1 Yb1 C1 158.79(6) 2_655 . ?
C1 Yb1 C1 93.02(13) 2_655 . ?

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 C1 C2 C3 100.8(2) . . . . ?
Yb1 C1 C2 C7 -75.5(2) . . . . ?
C7 C2 C3 C4 3.3(3) . . . . ?
C1 C2 C3 C4 -173.2(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C5 C6 C7 C2 1.3(3) . . . . ?
C3 C2 C7 C6 -3.5(3) . . . . ?
C1 C2 C7 C6 173.0(2) . . . . ?
O1 C8 C9 C10 57.0(3) . . . . ?
C8 C9 C10 C11 -53.2(3) . . . . ?
C9 C10 C11 C12 53.0(3) . . . . ?
C10 C11 C12 O1 -57.0(3) . . . . ?
O2 C13 C14 C15 58.1(3) . . . . ?
C13 C14 C15 C16 -53.6(3) . . . . ?
C14 C15 C16 C17 52.3(3) . . . . ?
C15 C16 C17 O2 -55.6(3) . . . . ?
C11 C12 O1 C8 60.6(2) . . . . ?
C11 C12 O1 Yb1 -108.92(18) . . . . ?
C9 C8 O1 C12 -60.3(2) . . . . ?
C9 C8 O1 Yb1 109.62(19) . . . . ?
C16 C17 O2 C13 60.1(2) . . . . ?
C16 C17 O2 Yb1 -110.72(18) . . . . ?
C14 C13 O2 C17 -61.1(2) . . . . ?
C14 C13 O2 Yb1 111.07(17) . . . . ?

_refine_diff_density_max         1.497
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.089


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_1-Eu_thf_mo_BW432_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 1852186'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H36 Eu2 O'
_chemical_formula_weight         740.53

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'
Eu Eu -0.1578 3.6682 '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'

_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                   12.4889(13)
_cell_length_b                   14.9634(16)
_cell_length_c                   15.0111(16)
_cell_angle_alpha                94.734(3)
_cell_angle_beta                 94.590(3)
_cell_angle_gamma                90.111(3)
_cell_volume                     2786.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    581
_cell_measurement_theta_min      2.916
_cell_measurement_theta_max      30.365

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    4.482
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.606
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus-tube
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98040
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.366
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12272
_reflns_number_gt                8622
_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.
;
_vrf_PLAT973_1-Eu_thf_mo_BW432_0m_pl 
;
PROBLEM: Check Calcd Positive Resid. Density on       Eu3       2.27 eA-3  
RESPONSE: Bad crystal quality, additional reflections in the reciprocal 
          space
;
_vrf_PLAT971_1-Eu_thf_mo_BW432_0m_pl 
;
PROBLEM: Check Calcd Resid. Dens.  1.60A   From Eu3             3.11 eA-3  
RESPONSE: Bad crystal quality, additional reflections in the reciprocal
          space
;
_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'POV-Ray v. 3.6/ORTEP3'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+15.5120P] 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         12272
_refine_ls_number_parameters     753
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.059
_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 0.23677(3) -0.40752(2) 0.17532(2) 0.02427(9) Uani 1 1 d . . . . .
Eu2 Eu 0.25078(3) -0.03438(2) 0.17459(2) 0.02268(9) Uani 1 1 d . . . . .
Eu3 Eu 0.20293(3) 0.06369(2) -0.17239(2) 0.02284(9) Uani 1 1 d . . . . .
Eu4 Eu 0.21684(3) 0.43652(2) -0.17092(2) 0.02337(9) Uani 1 1 d . . . . .
O1 O 0.3214(5) 0.0799(4) 0.2991(4) 0.0434(14) Uani 1 1 d . . . . .
O2 O 0.2556(5) 0.5294(4) -0.2968(4) 0.0461(14) Uani 1 1 d . . . . .
C1 C 0.2408(6) -0.2248(5) 0.1611(5) 0.0300(16) Uani 1 1 d . . . . .
H1B H 0.303(6) -0.215(4) 0.140(4) 0.016(17) Uiso 1 1 d . . . . .
H1A H 0.179(6) -0.242(5) 0.133(5) 0.03(2) Uiso 1 1 d . . . . .
C2 C 0.2497(5) -0.2105(4) 0.2554(5) 0.0245(14) Uani 1 1 d . . . . .
C3 C 0.1718(6) -0.2419(5) 0.3091(6) 0.0350(17) Uani 1 1 d . . . . .
H3 H 0.1089 -0.2708 0.2805 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1840(7) -0.2318(6) 0.4018(6) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.1309 -0.2557 0.4352 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2726(8) -0.1872(5) 0.4470(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.2802 -0.1798 0.5106 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3488(7) -0.1542(5) 0.3968(6) 0.042(2) Uani 1 1 d . . . . .
H6 H 0.4098 -0.1236 0.4268 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3395(6) -0.1641(5) 0.3036(5) 0.0306(16) Uani 1 1 d . . . . .
H7 H 0.4074 -0.1901 0.2821 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5351(6) 0.0614(6) -0.1292(5) 0.0376(18) Uani 1 1 d . . . . .
H8A H 0.5259 0.0305 -0.0745 0.045 Uiso 1 1 calc R U . . .
H8AB H 0.5260 0.1264 -0.1134 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4507(5) 0.0328(5) -0.1939(5) 0.0294(16) Uani 1 1 d . . . . .
C10 C 0.4042(5) 0.0883(5) -0.2593(5) 0.0301(16) Uani 1 1 d . . . . .
H10 H 0.4332 0.1505 -0.2599 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3274(6) 0.0577(6) -0.3270(5) 0.0384(18) Uani 1 1 d . . . . .
H11 H 0.3067 0.0964 -0.3767 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2846(6) -0.0289(6) -0.3300(6) 0.0409(19) Uani 1 1 d . . . . .
H12 H 0.2345 -0.0530 -0.3817 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3253(7) -0.0851(5) -0.2646(6) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.2977 -0.1481 -0.2668 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4033(6) -0.0548(5) -0.1970(6) 0.0365(18) Uani 1 1 d . . . . .
H14 H 0.4269 -0.0953 -0.1496 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0206(6) -0.0599(5) 0.1546(6) 0.0297(16) Uani 1 1 d . . . . .
H15B H 0.002(6) -0.042(5) 0.094(5) 0.024(18) Uiso 1 1 d . . . . .
H15A H 0.045(7) -0.118(6) 0.159(6) 0.06(3) Uiso 1 1 d . . . . .
C16 C 0.0131(5) 0.0069(4) 0.2250(5) 0.0281(15) Uani 1 1 d . . . . .
C17 C -0.0376(5) 0.0906(4) 0.2122(5) 0.0289(15) Uani 1 1 d . . . . .
H17 H -0.0176 0.1165 0.1565 0.035 Uiso 1 1 calc R U . . .
C18 C -0.0464(6) 0.1558(5) 0.2827(5) 0.0373(18) Uani 1 1 d . . . . .
H18 H -0.0792 0.2113 0.2710 0.045 Uiso 1 1 calc R U . . .
C19 C -0.0084(7) 0.1418(6) 0.3695(6) 0.047(2) Uani 1 1 d . . . . .
H19 H -0.0150 0.1866 0.4173 0.057 Uiso 1 1 calc R U . . .
C20 C 0.0397(8) 0.0599(6) 0.3845(6) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.0648 0.0485 0.4439 0.062 Uiso 1 1 calc R U . . .
C21 C 0.0517(7) -0.0049(5) 0.3157(6) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.0866 -0.0591 0.3287 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2292(7) -0.0108(5) -0.0098(5) 0.0317(16) Uani 1 1 d . . . . .
H22B H 0.291(9) -0.035(7) -0.018(7) 0.08(4) Uiso 1 1 d . . . . .
C23 C 0.2404(6) 0.0813(5) 0.0243(5) 0.0293(15) Uani 1 1 d . . . . .
C24 C 0.1538(6) 0.1308(5) 0.0606(5) 0.0349(17) Uani 1 1 d . . . . .
H24 H 0.0873 0.1009 0.0643 0.042 Uiso 1 1 calc R U . . .
C25 C 0.1633(7) 0.2203(5) 0.0906(6) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.1033 0.2508 0.1132 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2588(7) 0.2659(5) 0.0881(6) 0.042(2) Uani 1 1 d . . . . .
H26 H 0.2656 0.3274 0.1096 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3434(7) 0.2209(5) 0.0541(6) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.4093 0.2519 0.0516 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3357(6) 0.1318(5) 0.0234(5) 0.0359(17) Uani 1 1 d . . . . .
H28 H 0.3969 0.1032 0.0007 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2088(6) 0.2492(4) -0.1575(5) 0.0288(15) Uani 1 1 d . . . . .
H29B H 0.151(7) 0.237(5) -0.129(5) 0.03(2) Uiso 1 1 d . . . . .
H29A H 0.271(7) 0.265(5) -0.128(5) 0.04(2) Uiso 1 1 d . . . . .
C30 C 0.1980(5) 0.2474(4) -0.2515(5) 0.0245(14) Uani 1 1 d . . . . .
C31 C 0.2760(6) 0.2859(4) -0.3011(5) 0.0275(15) Uani 1 1 d . . . . .
H31 H 0.3487 0.2635 -0.2812 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2648(6) 0.2810(5) -0.3941(5) 0.0357(17) Uani 1 1 d . . . . .
H32 H 0.3186 0.3070 -0.4254 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1774(7) 0.2392(5) -0.4422(5) 0.042(2) Uani 1 1 d . . . . .
H33 H 0.1707 0.2363 -0.5059 0.051 Uiso 1 1 calc R U . . .
C34 C 0.0994(6) 0.2013(5) -0.3958(5) 0.0368(18) Uani 1 1 d . . . . .
H34 H 0.0392 0.1717 -0.4282 0.044 Uiso 1 1 calc R U . . .
C35 C 0.1079(6) 0.2062(4) -0.3032(5) 0.0293(15) Uani 1 1 d . . . . .
H35 H 0.0522 0.1813 -0.2732 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0106(6) 0.4176(5) -0.1590(6) 0.0357(18) Uani 1 1 d . . . . .
H36B H 0.018(7) 0.351(6) -0.165(6) 0.05(3) Uiso 1 1 d . . . . .
H36A H -0.015(8) 0.440(7) -0.102(7) 0.07(3) Uiso 1 1 d . . . . .
C37 C -0.0344(6) 0.4686(5) -0.2333(6) 0.0347(17) Uani 1 1 d . . . . .
C38 C -0.0807(6) 0.5558(5) -0.2237(5) 0.0330(16) Uani 1 1 d . . . . .
H38 H -0.0488 0.5935 -0.1700 0.040 Uiso 1 1 calc R U . . .
C39 C -0.1065(7) 0.6047(6) -0.2974(7) 0.050(2) Uani 1 1 d . . . . .
H39 H -0.1344 0.6634 -0.2881 0.060 Uiso 1 1 calc R U . . .
C40 C -0.0925(11) 0.5699(7) -0.3834(7) 0.075(3) Uani 1 1 d . . . . .
H40 H -0.1116 0.6031 -0.4335 0.090 Uiso 1 1 calc R U . . .
C41 C -0.0492(12) 0.4841(7) -0.3945(7) 0.084(4) Uani 1 1 d . . . . .
H41 H -0.0398 0.4587 -0.4535 0.100 Uiso 1 1 calc R U . . .
C42 C -0.0198(9) 0.4354(6) -0.3233(7) 0.061(3) Uani 1 1 d . . . . .
H42 H 0.0112 0.3779 -0.3341 0.073 Uiso 1 1 calc R U . . .
C43 C 0.2242(7) 0.4911(5) 0.0132(5) 0.0340(17) Uani 1 1 d . . . . .
H43B H 0.282(8) 0.463(6) 0.017(6) 0.05(3) Uiso 1 1 d . . . . .
H43A H 0.152(6) 0.465(5) 0.009(5) 0.03(2) Uiso 1 1 d . . . . .
C44 C 0.2284(6) 0.5770(5) -0.0204(5) 0.0288(15) Uani 1 1 d . . . . .
C45 C 0.3259(6) 0.6258(5) -0.0237(6) 0.0392(19) Uani 1 1 d . . . . .
H45 H 0.3917 0.5992 -0.0040 0.047 Uiso 1 1 calc R U . . .
C46 C 0.3286(7) 0.7094(6) -0.0542(6) 0.045(2) Uani 1 1 d . . . . .
H46 H 0.3959 0.7391 -0.0548 0.054 Uiso 1 1 calc R U . . .
C47 C 0.2360(7) 0.7519(5) -0.0841(6) 0.0412(19) Uani 1 1 d . . . . .
H47 H 0.2386 0.8098 -0.1054 0.049 Uiso 1 1 calc R U . . .
C48 C 0.1399(7) 0.7073(5) -0.0820(6) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.0752 0.7358 -0.1012 0.052 Uiso 1 1 calc R U . . .
C49 C 0.1345(6) 0.6224(5) -0.0526(6) 0.0395(18) Uani 1 1 d . . . . .
H49 H 0.0666 0.5934 -0.0540 0.047 Uiso 1 1 calc R U . . .
C50 C 0.4389(6) 0.4126(6) -0.1241(6) 0.0398(19) Uani 1 1 d . . . . .
H50A H 0.4591 0.4506 -0.0682 0.048 Uiso 1 1 calc R U . . .
H50B H 0.4500 0.3494 -0.1108 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5096(6) 0.4325(5) -0.1882(5) 0.0336(17) Uani 1 1 d . . . . .
C52 C 0.5420(5) 0.3677(5) -0.2572(5) 0.0307(16) Uani 1 1 d . . . . .
H52 H 0.5143 0.3048 -0.2583 0.037 Uiso 1 1 calc R U . . .
C53 C 0.6023(6) 0.3886(5) -0.3247(5) 0.0349(17) Uani 1 1 d . . . . .
H53 H 0.6122 0.3423 -0.3753 0.042 Uiso 1 1 calc R U . . .
C54 C 0.6427(7) 0.4760(5) -0.3290(6) 0.043(2) Uani 1 1 d . . . . .
H54 H 0.6791 0.4932 -0.3821 0.051 Uiso 1 1 calc R U . . .
C55 C 0.6169(7) 0.5405(5) -0.2603(6) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.6432 0.6035 -0.2617 0.053 Uiso 1 1 calc R U . . .
C56 C 0.5543(6) 0.5207(5) -0.1926(6) 0.0384(19) Uani 1 1 d . . . . .
H56 H 0.5414 0.5686 -0.1442 0.046 Uiso 1 1 calc R U . . .
C57A C 0.3976(10) 0.0735(7) 0.3752(9) 0.045(3) Uani 0.753(16) 1 d . U P A 1
H57A H 0.4573 0.0336 0.3589 0.054 Uiso 0.753(16) 1 calc R U P A 1
H57B H 0.3626 0.0489 0.4249 0.054 Uiso 0.753(16) 1 calc R U P A 1
C58A C 0.4393(13) 0.1665(8) 0.4032(11) 0.057(4) Uani 0.753(16) 1 d . U P A 1
H58A H 0.4310 0.1822 0.4677 0.068 Uiso 0.753(16) 1 calc R U P A 1
H58B H 0.5162 0.1715 0.3926 0.068 Uiso 0.753(16) 1 calc R U P A 1
C59A C 0.3732(13) 0.2270(8) 0.3468(10) 0.067(4) Uani 0.753(16) 1 d . U P A 1
H59A H 0.4163 0.2512 0.3016 0.081 Uiso 0.753(16) 1 calc R U P A 1
H59B H 0.3448 0.2776 0.3843 0.081 Uiso 0.753(16) 1 calc R U P A 1
C60A C 0.2839(13) 0.1684(7) 0.3027(10) 0.059(4) Uani 0.753(16) 1 d . U P A 1
H60A H 0.2200 0.1741 0.3376 0.070 Uiso 0.753(16) 1 calc R U P A 1
H60B H 0.2637 0.1858 0.2414 0.070 Uiso 0.753(16) 1 calc R U P A 1
C61A C 0.3294(12) 0.5156(12) -0.3684(13) 0.049(4) Uani 0.70(3) 1 d . U P B 1
H61A H 0.2961 0.4768 -0.4198 0.058 Uiso 0.70(3) 1 calc R U P B 1
H61B H 0.3973 0.4880 -0.3459 0.058 Uiso 0.70(3) 1 calc R U P B 1
C62A C 0.3491(14) 0.6083(10) -0.3947(12) 0.056(4) Uani 0.70(3) 1 d . U P B 1
H62A H 0.3655 0.6074 -0.4582 0.068 Uiso 0.70(3) 1 calc R U P B 1
H62B H 0.4086 0.6387 -0.3561 0.068 Uiso 0.70(3) 1 calc R U P B 1
C63A C 0.2377(15) 0.6551(11) -0.3792(12) 0.067(4) Uani 0.70(3) 1 d . U P B 1
H63A H 0.2476 0.7205 -0.3649 0.081 Uiso 0.70(3) 1 calc R U P B 1
H63B H 0.1870 0.6447 -0.4332 0.081 Uiso 0.70(3) 1 calc R U P B 1
C64A C 0.1990(14) 0.6144(10) -0.3056(11) 0.055(4) Uani 0.70(3) 1 d . U P B 1
H64A H 0.1207 0.6033 -0.3162 0.067 Uiso 0.70(3) 1 calc R U P B 1
H64B H 0.2126 0.6543 -0.2499 0.067 Uiso 0.70(3) 1 calc R U P B 1
C57B C 0.310(3) 0.072(3) 0.397(3) 0.053(8) Uani 0.247(16) 1 d . U P A 2
H57C H 0.3079 0.0092 0.4133 0.064 Uiso 0.247(16) 1 calc R U P A 2
H57D H 0.2485 0.1061 0.4201 0.064 Uiso 0.247(16) 1 calc R U P A 2
C58B C 0.418(4) 0.118(4) 0.423(3) 0.064(8) Uani 0.247(16) 1 d . U P A 2
H58C H 0.4208 0.1409 0.4871 0.077 Uiso 0.247(16) 1 calc R U P A 2
H58D H 0.4755 0.0738 0.4159 0.077 Uiso 0.247(16) 1 calc R U P A 2
C59B C 0.436(4) 0.193(3) 0.369(3) 0.060(8) Uani 0.247(16) 1 d . U P A 2
H59C H 0.4123 0.2507 0.3978 0.071 Uiso 0.247(16) 1 calc R U P A 2
H59D H 0.5126 0.1982 0.3571 0.071 Uiso 0.247(16) 1 calc R U P A 2
C60B C 0.370(4) 0.168(3) 0.287(3) 0.060(9) Uani 0.247(16) 1 d . U P A 2
H60C H 0.4143 0.1630 0.2352 0.072 Uiso 0.247(16) 1 calc R U P A 2
H60D H 0.3135 0.2128 0.2769 0.072 Uiso 0.247(16) 1 calc R U P A 2
C61B C 0.296(5) 0.513(4) -0.381(5) 0.088(11) Uani 0.30(3) 1 d . U P B 2
H61C H 0.2490 0.4673 -0.4170 0.105 Uiso 0.30(3) 1 calc R U P B 2
H61D H 0.3683 0.4868 -0.3727 0.105 Uiso 0.30(3) 1 calc R U P B 2
C62B C 0.302(4) 0.594(3) -0.431(4) 0.087(10) Uani 0.30(3) 1 d . U P B 2
H62C H 0.2358 0.6031 -0.4706 0.104 Uiso 0.30(3) 1 calc R U P B 2
H62D H 0.3660 0.5946 -0.4661 0.104 Uiso 0.30(3) 1 calc R U P B 2
C63B C 0.312(5) 0.663(3) -0.339(3) 0.088(10) Uani 0.30(3) 1 d . U P B 2
H63C H 0.3879 0.6703 -0.3135 0.106 Uiso 0.30(3) 1 calc R U P B 2
H63D H 0.2821 0.7226 -0.3494 0.106 Uiso 0.30(3) 1 calc R U P B 2
C64B C 0.255(5) 0.621(4) -0.286(4) 0.091(10) Uani 0.30(3) 1 d . U P B 2
H64C H 0.1797 0.6406 -0.2958 0.109 Uiso 0.30(3) 1 calc R U P B 2
H64D H 0.2804 0.6397 -0.2236 0.109 Uiso 0.30(3) 1 calc R U P B 2
H22A H 0.159(7) -0.039(5) -0.004(5) 0.03(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 C43 2.753(8) 1_545 ?
Eu1 C1 2.761(7) . ?
Eu1 C36 2.818(7) 2 ?
Eu1 C53 2.884(7) 2_655 ?
Eu1 C37 2.908(7) 2 ?
Eu1 C54 2.912(8) 2_655 ?
Eu1 C44 2.921(7) 1_545 ?
Eu1 C52 2.971(7) 2_655 ?
Eu1 C55 2.997(8) 2_655 ?
Eu1 C2 3.089(6) . ?
Eu1 C38 3.118(7) 2 ?
Eu1 C56 3.119(7) 2_655 ?
Eu1 H1A 2.69(7) . ?
Eu2 O1 2.530(5) . ?
Eu2 C22 2.812(7) . ?
Eu2 C8 2.834(7) 2_655 ?
Eu2 C1 2.842(7) . ?
Eu2 C15 2.888(7) . ?
Eu2 C23 2.949(7) . ?
Eu2 C2 2.992(6) . ?
Eu2 C7 3.005(7) . ?
Eu2 C16 3.171(7) . ?
Eu2 H1B 2.80(6) . ?
Eu3 C22 2.761(8) . ?
Eu3 C29 2.767(7) . ?
Eu3 C15 2.826(7) 2 ?
Eu3 C11 2.891(8) . ?
Eu3 C12 2.899(8) . ?
Eu3 C16 2.920(6) 2 ?
Eu3 C23 2.942(7) . ?
Eu3 C10 2.959(7) . ?
Eu3 C13 3.009(8) . ?
Eu3 C30 3.083(6) . ?
Eu3 C17 3.083(7) 2 ?
Eu3 C14 3.098(7) . ?
Eu3 H29B 2.72(8) . ?
Eu4 O2 2.512(6) . ?
Eu4 C43 2.811(8) . ?
Eu4 C29 2.828(7) . ?
Eu4 C50 2.837(7) . ?
Eu4 C36 2.875(7) . ?
Eu4 C44 2.952(7) . ?
Eu4 C30 2.985(6) . ?
Eu4 C31 2.993(7) . ?
Eu4 C37 3.251(8) . ?
Eu4 H29A 2.77(8) . ?
Eu4 H36B 2.80(9) . ?
O1 C60A 1.403(12) . ?
O1 C57A 1.437(13) . ?
O1 C60B 1.48(4) . ?
O1 C57B 1.50(4) . ?
O2 C64B 1.36(5) . ?
O2 C61B 1.40(7) . ?
O2 C64A 1.467(15) . ?
O2 C61A 1.473(19) . ?
C1 C2 1.409(10) . ?
C1 H1B 0.87(7) . ?
C1 H1A 0.88(8) . ?
C2 C3 1.414(10) . ?
C2 C7 1.431(9) . ?
C3 C4 1.383(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(11) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C8 C9 1.415(11) . ?
C8 Eu2 2.834(7) 2_655 ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.427(10) . ?
C9 C14 1.433(10) . ?
C10 C11 1.388(11) . ?
C10 H10 1.0000 . ?
C11 C12 1.397(11) . ?
C11 H11 1.0000 . ?
C12 C13 1.409(12) . ?
C12 H12 1.0000 . ?
C13 C14 1.396(12) . ?
C13 H13 1.0000 . ?
C14 H14 1.0000 . ?
C15 C16 1.402(10) . ?
C15 Eu3 2.826(7) 2 ?
C15 H15B 0.98(7) . ?
C15 H15A 0.93(10) . ?
C16 C17 1.425(9) . ?
C16 C21 1.433(11) . ?
C16 Eu3 2.920(6) 2 ?
C17 C18 1.390(10) . ?
C17 Eu3 3.083(7) 2 ?
C17 H17 1.0000 . ?
C18 C19 1.382(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.432(11) . ?
C22 H22B 0.87(12) . ?
C22 H22A 0.99(8) . ?
C23 C28 1.411(10) . ?
C23 C24 1.430(10) . ?
C24 C25 1.379(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(11) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.405(10) . ?
C29 H29B 0.90(8) . ?
C29 H29A 0.89(8) . ?
C30 C31 1.422(9) . ?
C30 C35 1.424(9) . ?
C31 C32 1.387(10) . ?
C31 H31 1.0000 . ?
C32 C33 1.379(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(10) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.416(12) . ?
C36 Eu1 2.818(7) 2 ?
C36 H36B 1.05(9) . ?
C36 H36A 0.90(10) . ?
C37 C42 1.426(12) . ?
C37 C38 1.428(10) . ?
C37 Eu1 2.908(7) 2 ?
C38 C39 1.393(12) . ?
C38 Eu1 3.118(7) 2 ?
C38 H38 1.0000 . ?
C39 C40 1.376(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(15) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.422(10) . ?
C43 Eu1 2.753(8) 1_565 ?
C43 H43B 0.83(9) . ?
C43 H43A 0.98(8) . ?
C44 C45 1.425(10) . ?
C44 C49 1.426(10) . ?
C44 Eu1 2.921(7) 1_565 ?
C45 C46 1.369(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(11) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.405(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.441(10) . ?
C51 C52 1.442(10) . ?
C51 Eu1 3.182(7) 2_655 ?
C52 C53 1.367(11) . ?
C52 Eu1 2.971(7) 2_655 ?
C52 H52 1.0000 . ?
C53 C54 1.409(11) . ?
C53 Eu1 2.884(7) 2_655 ?
C53 H53 1.0000 . ?
C54 C55 1.409(12) . ?
C54 Eu1 2.912(8) 2_655 ?
C54 H54 1.0000 . ?
C55 C56 1.382(12) . ?
C55 Eu1 2.997(8) 2_655 ?
C55 H55 1.0000 . ?
C56 Eu1 3.119(7) 2_655 ?
C56 H56 1.0000 . ?
C57A C58A 1.500(16) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A C59A 1.495(18) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.495(18) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A C62A 1.50(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.58(2) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A C64A 1.42(2) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C57B C58B 1.52(6) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B C59B 1.47(6) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.44(6) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C62B 1.49(7) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.67(7) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.30(6) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?

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
C43 Eu1 C1 114.1(2) 1_545 . ?
C43 Eu1 C36 85.2(3) 1_545 2 ?
C1 Eu1 C36 93.6(2) . 2 ?
C43 Eu1 C53 133.2(2) 1_545 2_655 ?
C1 Eu1 C53 90.6(2) . 2_655 ?
C36 Eu1 C53 134.4(3) 2 2_655 ?
C43 Eu1 C37 96.4(2) 1_545 2 ?
C1 Eu1 C37 112.4(2) . 2 ?
C36 Eu1 C37 28.6(2) 2 2 ?
C53 Eu1 C37 110.3(2) 2_655 2 ?
C43 Eu1 C54 119.0(2) 1_545 2_655 ?
C1 Eu1 C54 117.8(2) . 2_655 ?
C36 Eu1 C54 120.0(3) 2 2_655 ?
C53 Eu1 C54 28.1(2) 2_655 2_655 ?
C37 Eu1 C54 91.7(2) 2 2_655 ?
C43 Eu1 C44 28.8(2) 1_545 1_545 ?
C1 Eu1 C44 85.3(2) . 1_545 ?
C36 Eu1 C44 87.6(2) 2 1_545 ?
C53 Eu1 C44 138.0(2) 2_655 1_545 ?
C37 Eu1 C44 109.8(2) 2 1_545 ?
C54 Eu1 C44 140.1(2) 2_655 1_545 ?
C43 Eu1 C52 115.3(2) 1_545 2_655 ?
C1 Eu1 C52 81.1(2) . 2_655 ?
C36 Eu1 C52 159.3(2) 2 2_655 ?
C53 Eu1 C52 26.9(2) 2_655 2_655 ?
C37 Eu1 C52 137.2(2) 2 2_655 ?
C54 Eu1 C52 48.6(2) 2_655 2_655 ?
C44 Eu1 C52 111.7(2) 1_545 2_655 ?
C43 Eu1 C55 91.6(2) 1_545 2_655 ?
C1 Eu1 C55 135.7(2) . 2_655 ?
C36 Eu1 C55 125.3(2) 2 2_655 ?
C53 Eu1 C55 48.0(2) 2_655 2_655 ?
C37 Eu1 C55 98.7(2) 2 2_655 ?
C54 Eu1 C55 27.5(2) 2_655 2_655 ?
C44 Eu1 C55 113.6(2) 1_545 2_655 ?
C52 Eu1 C55 54.9(2) 2_655 2_655 ?
C43 Eu1 C2 141.3(2) 1_545 . ?
C1 Eu1 C2 27.1(2) . . ?
C36 Eu1 C2 95.5(2) 2 . ?
C53 Eu1 C2 70.00(19) 2_655 . ?
C37 Eu1 C2 102.41(19) 2 . ?
C54 Eu1 C2 94.1(2) 2_655 . ?
C44 Eu1 C2 112.44(19) 1_545 . ?
C52 Eu1 C2 70.75(18) 2_655 . ?
C55 Eu1 C2 118.0(2) 2_655 . ?
C43 Eu1 C38 82.1(2) 1_545 2 ?
C1 Eu1 C38 139.5(2) . 2 ?
C36 Eu1 C38 49.2(2) 2 2 ?
C53 Eu1 C38 104.7(2) 2_655 2 ?
C37 Eu1 C38 27.13(19) 2 2 ?
C54 Eu1 C38 78.7(2) 2_655 2 ?
C44 Eu1 C38 105.2(2) 1_545 2 ?
C52 Eu1 C38 127.0(2) 2_655 2 ?
C55 Eu1 C38 76.2(2) 2_655 2 ?
C2 Eu1 C38 126.62(18) . 2 ?
C43 Eu1 C56 78.3(2) 1_545 2_655 ?
C1 Eu1 C56 122.4(2) . 2_655 ?
C36 Eu1 C56 144.0(2) 2 2_655 ?
C53 Eu1 C56 55.1(2) 2_655 2_655 ?
C37 Eu1 C56 122.0(2) 2 2_655 ?
C54 Eu1 C56 47.8(2) 2_655 2_655 ?
C44 Eu1 C56 92.7(2) 1_545 2_655 ?
C52 Eu1 C56 46.59(19) 2_655 2_655 ?
C55 Eu1 C56 26.0(2) 2_655 2_655 ?
C2 Eu1 C56 117.34(18) . 2_655 ?
C38 Eu1 C56 96.5(2) 2 2_655 ?
C43 Eu1 H1A 104.3(16) 1_545 . ?
C1 Eu1 H1A 18.4(17) . . ?
C36 Eu1 H1A 77.0(17) 2 . ?
C53 Eu1 H1A 108.0(17) 2_655 . ?
C37 Eu1 H1A 99.5(17) 2 . ?
C54 Eu1 H1A 133.7(17) 2_655 . ?
C44 Eu1 H1A 76.8(16) 1_545 . ?
C52 Eu1 H1A 99.4(17) 2_655 . ?
C55 Eu1 H1A 154.2(17) 2_655 . ?
C2 Eu1 H1A 39.6(17) . . ?
C38 Eu1 H1A 125.5(17) 2 . ?
C56 Eu1 H1A 138.0(17) 2_655 . ?
O1 Eu2 C22 126.6(2) . . ?
O1 Eu2 C8 88.5(2) . 2_655 ?
C22 Eu2 C8 79.0(2) . 2_655 ?
O1 Eu2 C1 132.5(2) . . ?
C22 Eu2 C1 97.9(2) . . ?
C8 Eu2 C1 84.0(2) 2_655 . ?
O1 Eu2 C15 115.9(2) . . ?
C22 Eu2 C15 84.7(2) . . ?
C8 Eu2 C15 155.6(2) 2_655 . ?
C1 Eu2 C15 80.4(2) . . ?
O1 Eu2 C23 98.8(2) . . ?
C22 Eu2 C23 28.7(2) . . ?
C8 Eu2 C23 83.3(2) 2_655 . ?
C1 Eu2 C23 126.5(2) . . ?
C15 Eu2 C23 91.0(2) . . ?
O1 Eu2 C2 106.06(19) . . ?
C22 Eu2 C2 125.6(2) . . ?
C8 Eu2 C2 91.0(2) 2_655 . ?
C1 Eu2 C2 27.8(2) . . ?
C15 Eu2 C2 83.89(19) . . ?
C23 Eu2 C2 154.3(2) . . ?
O1 Eu2 C7 82.42(19) . . ?
C22 Eu2 C7 140.9(2) . . ?
C8 Eu2 C7 76.1(2) 2_655 . ?
C1 Eu2 C7 50.2(2) . . ?
C15 Eu2 C7 107.1(2) . . ?
C23 Eu2 C7 159.3(2) . . ?
C2 Eu2 C7 27.62(18) . . ?
O1 Eu2 C16 89.64(18) . . ?
C22 Eu2 C16 100.3(2) . . ?
C8 Eu2 C16 177.0(2) 2_655 . ?
C1 Eu2 C16 99.0(2) . . ?
C15 Eu2 C16 26.23(19) . . ?
C23 Eu2 C16 94.68(19) . . ?
C2 Eu2 C16 91.76(17) . . ?
C7 Eu2 C16 105.96(19) . . ?
O1 Eu2 H1B 130.5(13) . . ?
C22 Eu2 H1B 91.1(13) . . ?
C8 Eu2 H1B 66.4(15) 2_655 . ?
C1 Eu2 H1B 17.8(14) . . ?
C15 Eu2 H1B 96.2(15) . . ?
C23 Eu2 H1B 118.2(14) . . ?
C2 Eu2 H1B 38.2(14) . . ?
C7 Eu2 H1B 51.3(13) . . ?
C16 Eu2 H1B 116.5(15) . . ?
C22 Eu3 C29 113.8(2) . . ?
C22 Eu3 C15 87.3(2) . 2 ?
C29 Eu3 C15 92.2(2) . 2 ?
C22 Eu3 C11 133.4(2) . . ?
C29 Eu3 C11 91.0(2) . . ?
C15 Eu3 C11 132.5(2) 2 . ?
C22 Eu3 C12 119.7(2) . . ?
C29 Eu3 C12 117.8(2) . . ?
C15 Eu3 C12 118.7(2) 2 . ?
C11 Eu3 C12 27.9(2) . . ?
C22 Eu3 C16 96.8(2) . 2 ?
C29 Eu3 C16 112.1(2) . 2 ?
C15 Eu3 C16 28.2(2) 2 2 ?
C11 Eu3 C16 109.9(2) . 2 ?
C12 Eu3 C16 91.2(2) . 2 ?
C22 Eu3 C23 28.9(2) . . ?
C29 Eu3 C23 85.0(2) . . ?
C15 Eu3 C23 89.1(2) 2 . ?
C11 Eu3 C23 138.4(2) . . ?
C12 Eu3 C23 141.1(2) . . ?
C16 Eu3 C23 109.9(2) 2 . ?
C22 Eu3 C10 114.7(2) . . ?
C29 Eu3 C10 81.9(2) . . ?
C15 Eu3 C10 157.8(2) 2 . ?
C11 Eu3 C10 27.4(2) . . ?
C12 Eu3 C10 48.8(2) . . ?
C16 Eu3 C10 137.3(2) 2 . ?
C23 Eu3 C10 111.5(2) . . ?
C22 Eu3 C13 92.3(2) . . ?
C29 Eu3 C13 136.6(2) . . ?
C15 Eu3 C13 124.5(2) 2 . ?
C11 Eu3 C13 48.0(2) . . ?
C12 Eu3 C13 27.5(2) . . ?
C16 Eu3 C13 97.6(2) 2 . ?
C23 Eu3 C13 114.7(2) . . ?
C10 Eu3 C13 55.2(2) . . ?
C22 Eu3 C30 140.9(2) . . ?
C29 Eu3 C30 27.1(2) . . ?
C15 Eu3 C30 94.06(19) 2 . ?
C11 Eu3 C30 69.9(2) . . ?
C12 Eu3 C30 93.7(2) . . ?
C16 Eu3 C30 102.64(18) 2 . ?
C23 Eu3 C30 112.03(19) . . ?
C10 Eu3 C30 71.08(19) . . ?
C13 Eu3 C30 117.9(2) . . ?
C22 Eu3 C17 81.5(2) . 2 ?
C29 Eu3 C17 139.2(2) . 2 ?
C15 Eu3 C17 49.32(19) 2 2 ?
C11 Eu3 C17 105.4(2) . 2 ?
C12 Eu3 C17 79.4(2) . 2 ?
C16 Eu3 C17 27.28(17) 2 2 ?
C23 Eu3 C17 104.4(2) . 2 ?
C10 Eu3 C17 127.6(2) . 2 ?
C13 Eu3 C17 75.8(2) . 2 ?
C30 Eu3 C17 127.52(18) . 2 ?
C22 Eu3 C14 78.2(2) . . ?
C29 Eu3 C14 123.7(2) . . ?
C15 Eu3 C14 144.1(2) 2 . ?
C11 Eu3 C14 55.4(2) . . ?
C12 Eu3 C14 48.0(2) . . ?
C16 Eu3 C14 121.0(2) 2 . ?
C23 Eu3 C14 93.3(2) . . ?
C10 Eu3 C14 46.73(19) . . ?
C13 Eu3 C14 26.4(2) . . ?
C30 Eu3 C14 117.81(19) . . ?
C17 Eu3 C14 95.70(19) 2 . ?
C22 Eu3 H29B 104.4(16) . . ?
C29 Eu3 H29B 18.8(17) . . ?
C15 Eu3 H29B 75.2(18) 2 . ?
C11 Eu3 H29B 108.4(17) . . ?
C12 Eu3 H29B 133.4(17) . . ?
C16 Eu3 H29B 98.4(17) 2 . ?
C23 Eu3 H29B 77.0(16) . . ?
C10 Eu3 H29B 100.7(18) . . ?
C13 Eu3 H29B 155.3(18) . . ?
C30 Eu3 H29B 39.7(17) . . ?
C17 Eu3 H29B 124.2(17) 2 . ?
C14 Eu3 H29B 140.1(17) . . ?
O2 Eu4 C43 127.8(2) . . ?
O2 Eu4 C29 132.5(2) . . ?
C43 Eu4 C29 97.9(2) . . ?
O2 Eu4 C50 91.9(2) . . ?
C43 Eu4 C50 80.5(2) . . ?
C29 Eu4 C50 82.8(2) . . ?
O2 Eu4 C36 111.1(2) . . ?
C43 Eu4 C36 85.1(3) . . ?
C29 Eu4 C36 81.6(2) . . ?
C50 Eu4 C36 157.1(3) . . ?
O2 Eu4 C44 99.9(2) . . ?
C43 Eu4 C44 28.4(2) . . ?
C29 Eu4 C44 126.3(2) . . ?
C50 Eu4 C44 85.5(2) . . ?
C36 Eu4 C44 90.4(2) . . ?
O2 Eu4 C30 105.83(19) . . ?
C43 Eu4 C30 125.6(2) . . ?
C29 Eu4 C30 27.8(2) . . ?
C50 Eu4 C30 90.4(2) . . ?
C36 Eu4 C30 83.5(2) . . ?
C44 Eu4 C30 154.04(19) . . ?
O2 Eu4 C31 82.50(19) . . ?
C43 Eu4 C31 142.6(2) . . ?
C29 Eu4 C31 50.3(2) . . ?
C50 Eu4 C31 76.6(2) . . ?
C36 Eu4 C31 105.4(2) . . ?
C44 Eu4 C31 162.05(19) . . ?
C30 Eu4 C31 27.51(18) . . ?
O2 Eu4 C37 85.3(2) . . ?
C43 Eu4 C37 101.5(2) . . ?
C29 Eu4 C37 98.9(2) . . ?
C50 Eu4 C37 177.1(2) . . ?
C36 Eu4 C37 25.8(2) . . ?
C44 Eu4 C37 95.35(19) . . ?
C30 Eu4 C37 89.99(17) . . ?
C31 Eu4 C37 102.58(19) . . ?
O2 Eu4 H29A 134.2(16) . . ?
C43 Eu4 H29A 89.0(16) . . ?
C29 Eu4 H29A 18.2(17) . . ?
C50 Eu4 H29A 65.5(17) . . ?
C36 Eu4 H29A 96.6(17) . . ?
C44 Eu4 H29A 116.1(16) . . ?
C30 Eu4 H29A 40.5(17) . . ?
C31 Eu4 H29A 54.6(16) . . ?
C37 Eu4 H29A 116.4(17) . . ?
O2 Eu4 H36B 121.9(18) . . ?
C43 Eu4 H36B 91.4(18) . . ?
C29 Eu4 H36B 60.5(19) . . ?
C50 Eu4 H36B 141.0(18) . . ?
C36 Eu4 H36B 21.3(18) . . ?
C44 Eu4 H36B 105.1(18) . . ?
C30 Eu4 H36B 63.6(19) . . ?
C31 Eu4 H36B 88.1(18) . . ?
C37 Eu4 H36B 41.4(18) . . ?
H29A Eu4 H36B 76(3) . . ?
C60A O1 C57A 107.3(8) . . ?
C60B O1 C57B 109(2) . . ?
C60A O1 Eu2 120.5(6) . . ?
C57A O1 Eu2 132.2(5) . . ?
C60B O1 Eu2 125.9(17) . . ?
C57B O1 Eu2 124.5(15) . . ?
C64B O2 C61B 102(3) . . ?
C64A O2 C61A 109.3(10) . . ?
C64B O2 Eu4 122(2) . . ?
C61B O2 Eu4 136(3) . . ?
C64A O2 Eu4 119.0(7) . . ?
C61A O2 Eu4 131.7(7) . . ?
C2 C1 Eu1 89.5(4) . . ?
C2 C1 Eu2 82.0(4) . . ?
Eu1 C1 Eu2 171.5(3) . . ?
C2 C1 H1B 111(4) . . ?
Eu1 C1 H1B 104(4) . . ?
Eu2 C1 H1B 78(4) . . ?
C2 C1 H1A 120(5) . . ?
Eu1 C1 H1A 76(5) . . ?
Eu2 C1 H1A 108(5) . . ?
H1B C1 H1A 130(7) . . ?
C1 C2 C3 122.7(7) . . ?
C1 C2 C7 122.0(7) . . ?
C3 C2 C7 115.4(7) . . ?
C1 C2 Eu2 70.2(4) . . ?
C3 C2 Eu2 126.9(4) . . ?
C7 C2 Eu2 76.7(4) . . ?
C1 C2 Eu1 63.3(4) . . ?
C3 C2 Eu1 81.7(4) . . ?
C7 C2 Eu1 128.1(4) . . ?
Eu2 C2 Eu1 133.5(2) . . ?
C4 C3 C2 122.2(8) . . ?
C4 C3 Eu1 129.1(5) . . ?
C2 C3 Eu1 72.4(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
Eu1 C3 H3 70.1 . . ?
C3 C4 C5 121.3(8) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.1(8) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 122.1(8) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 121.0(7) . . ?
C6 C7 Eu2 128.6(5) . . ?
C2 C7 Eu2 75.7(4) . . ?
C6 C7 H7 109.1 . . ?
C2 C7 H7 109.1 . . ?
Eu2 C7 H7 109.1 . . ?
C9 C8 Eu2 118.1(5) . 2_655 ?
C9 C8 H8A 107.8 . . ?
Eu2 C8 H8A 107.8 2_655 . ?
C9 C8 H8AB 107.8 . . ?
Eu2 C8 H8AB 107.8 2_655 . ?
H8A C8 H8AB 107.1 . . ?
C8 C9 C10 123.6(7) . . ?
C8 C9 C14 121.9(7) . . ?
C10 C9 C14 114.5(7) . . ?
C8 C9 Eu3 125.2(5) . . ?
C10 C9 Eu3 68.5(4) . . ?
C14 C9 Eu3 74.1(4) . . ?
C11 C10 C9 123.3(7) . . ?
C11 C10 Eu3 73.6(4) . . ?
C9 C10 Eu3 84.9(4) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
Eu3 C10 H10 118.2 . . ?
C10 C11 C12 120.7(7) . . ?
C10 C11 Eu3 79.0(4) . . ?
C12 C11 Eu3 76.4(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
Eu3 C11 H11 119.6 . . ?
C11 C12 C13 117.9(7) . . ?
C11 C12 Eu3 75.7(4) . . ?
C13 C12 Eu3 80.6(5) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
Eu3 C12 H12 120.8 . . ?
C14 C13 C12 121.4(7) . . ?
C14 C13 Eu3 80.4(4) . . ?
C12 C13 Eu3 71.9(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
Eu3 C13 H13 119.3 . . ?
C13 C14 C9 121.8(7) . . ?
C13 C14 Eu3 73.2(4) . . ?
C9 C14 Eu3 79.5(4) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
Eu3 C14 H14 119.1 . . ?
C16 C15 Eu3 79.6(4) . 2 ?
C16 C15 Eu2 88.2(4) . . ?
Eu3 C15 Eu2 167.4(3) 2 . ?
C16 C15 H15B 117(4) . . ?
Eu3 C15 H15B 86(4) 2 . ?
Eu2 C15 H15B 102(4) . . ?
C16 C15 H15A 127(6) . . ?
Eu3 C15 H15A 107(6) 2 . ?
Eu2 C15 H15A 78(6) . . ?
H15B C15 H15A 116(7) . . ?
C15 C16 C17 122.4(7) . . ?
C15 C16 C21 122.9(7) . . ?
C17 C16 C21 114.7(7) . . ?
C15 C16 Eu3 72.2(4) . 2 ?
C17 C16 Eu3 82.8(4) . 2 ?
C21 C16 Eu3 114.8(5) . 2 ?
C15 C16 Eu2 65.6(4) . . ?
C17 C16 Eu2 122.7(5) . . ?
C21 C16 Eu2 86.5(5) . . ?
Eu3 C16 Eu2 137.6(2) 2 . ?
C18 C17 C16 122.0(7) . . ?
C18 C17 Eu3 121.5(5) . 2 ?
C16 C17 Eu3 70.0(4) . 2 ?
C18 C17 H17 112.4 . . ?
C16 C17 H17 112.4 . . ?
Eu3 C17 H17 112.4 2 . ?
C19 C18 C17 121.6(7) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 117.9(8) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C19 121.7(8) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 122.1(7) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C23 C22 Eu3 82.6(4) . . ?
C23 C22 Eu2 81.0(4) . . ?
Eu3 C22 Eu2 163.4(3) . . ?
C23 C22 H22B 112(7) . . ?
Eu3 C22 H22B 97(7) . . ?
Eu2 C22 H22B 92(7) . . ?
C23 C22 H22A 116(4) . . ?
Eu3 C22 H22A 104(4) . . ?
Eu2 C22 H22A 81(4) . . ?
H22B C22 H22A 129(9) . . ?
C28 C23 C24 114.0(7) . . ?
C28 C23 C22 123.6(7) . . ?
C24 C23 C22 122.4(7) . . ?
C28 C23 Eu3 93.4(5) . . ?
C24 C23 Eu3 108.6(5) . . ?
C22 C23 Eu3 68.6(4) . . ?
C28 C23 Eu2 111.7(5) . . ?
C24 C23 Eu2 90.9(4) . . ?
C22 C23 Eu2 70.3(4) . . ?
Eu3 C23 Eu2 138.8(3) . . ?
C25 C24 C23 122.5(7) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C26 C25 C24 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 118.5(7) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 121.8(7) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C23 122.5(7) . . ?
C27 C28 H28 118.8 . . ?
C23 C28 H28 118.8 . . ?
C30 C29 Eu3 89.1(4) . . ?
C30 C29 Eu4 82.3(4) . . ?
Eu3 C29 Eu4 171.3(3) . . ?
C30 C29 H29B 119(5) . . ?
Eu3 C29 H29B 78(5) . . ?
Eu4 C29 H29B 108(5) . . ?
C30 C29 H29A 120(5) . . ?
Eu3 C29 H29A 106(5) . . ?
Eu4 C29 H29A 77(5) . . ?
H29B C29 H29A 122(7) . . ?
C29 C30 C31 122.4(6) . . ?
C29 C30 C35 121.8(7) . . ?
C31 C30 C35 115.8(6) . . ?
C29 C30 Eu4 69.9(4) . . ?
C31 C30 Eu4 76.5(4) . . ?
C35 C30 Eu4 127.3(4) . . ?
C29 C30 Eu3 63.8(4) . . ?
C31 C30 Eu3 128.3(4) . . ?
C35 C30 Eu3 80.9(4) . . ?
Eu4 C30 Eu3 133.7(2) . . ?
C32 C31 C30 121.2(7) . . ?
C32 C31 Eu4 128.4(5) . . ?
C30 C31 Eu4 76.0(4) . . ?
C32 C31 H31 109.0 . . ?
C30 C31 H31 109.0 . . ?
Eu4 C31 H31 109.0 . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 118.7(7) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 121.0(7) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C30 121.7(7) . . ?
C34 C35 Eu3 129.3(5) . . ?
C30 C35 Eu3 72.9(4) . . ?
C34 C35 H35 119.1 . . ?
C30 C35 H35 119.1 . . ?
Eu3 C35 H35 69.6 . . ?
C37 C36 Eu1 79.2(4) . 2 ?
C37 C36 Eu4 92.1(5) . . ?
Eu1 C36 Eu4 170.9(4) 2 . ?
C37 C36 H36B 123(5) . . ?
Eu1 C36 H36B 107(5) 2 . ?
Eu4 C36 H36B 75(5) . . ?
C37 C36 H36A 122(7) . . ?
Eu1 C36 H36A 88(7) 2 . ?
Eu4 C36 H36A 99(7) . . ?
H36B C36 H36A 114(8) . . ?
C36 C37 C42 122.8(7) . . ?
C36 C37 C38 122.0(7) . . ?
C42 C37 C38 115.1(8) . . ?
C36 C37 Eu1 72.2(4) . 2 ?
C42 C37 Eu1 111.8(5) . 2 ?
C38 C37 Eu1 84.7(4) . 2 ?
C36 C37 Eu4 62.1(4) . . ?
C42 C37 Eu4 91.7(6) . . ?
C38 C37 Eu4 121.1(5) . . ?
Eu1 C37 Eu4 134.2(3) 2 . ?
C39 C38 C37 121.6(8) . . ?
C39 C38 Eu1 120.4(5) . 2 ?
C37 C38 Eu1 68.2(4) . 2 ?
C39 C38 H38 113.2 . . ?
C37 C38 H38 113.2 . . ?
Eu1 C38 H38 113.2 2 . ?
C40 C39 C38 121.6(9) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 117.7(10) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 H40 121.2 . . ?
C42 C41 C40 122.2(10) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C37 121.7(9) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C44 C43 Eu1 82.1(4) . 1_565 ?
C44 C43 Eu4 81.3(4) . . ?
Eu1 C43 Eu4 163.4(3) 1_565 . ?
C44 C43 H43B 116(7) . . ?
Eu1 C43 H43B 102(6) 1_565 . ?
Eu4 C43 H43B 85(6) . . ?
C44 C43 H43A 114(4) . . ?
Eu1 C43 H43A 103(4) 1_565 . ?
Eu4 C43 H43A 84(4) . . ?
H43B C43 H43A 126(8) . . ?
C43 C44 C45 123.2(7) . . ?
C43 C44 C49 122.6(7) . . ?
C45 C44 C49 114.3(7) . . ?
C43 C44 Eu1 69.0(4) . 1_565 ?
C45 C44 Eu1 94.3(5) . 1_565 ?
C49 C44 Eu1 107.7(5) . 1_565 ?
C43 C44 Eu4 70.3(4) . . ?
C45 C44 Eu4 107.2(5) . . ?
C49 C44 Eu4 94.6(5) . . ?
Eu1 C44 Eu4 139.3(3) 1_565 . ?
C46 C45 C44 122.6(7) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C45 C46 C47 121.7(8) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C48 C47 C46 117.7(7) . . ?
C48 C47 H47 121.1 . . ?
C46 C47 H47 121.1 . . ?
C47 C48 C49 122.1(7) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C48 C49 C44 121.7(7) . . ?
C48 C49 H49 119.1 . . ?
C44 C49 H49 119.1 . . ?
C51 C50 Eu4 116.6(5) . . ?
C51 C50 H50A 108.1 . . ?
Eu4 C50 H50A 108.1 . . ?
C51 C50 H50B 108.1 . . ?
Eu4 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
C50 C51 C56 122.9(7) . . ?
C50 C51 C52 123.5(7) . . ?
C56 C51 C52 113.6(7) . . ?
C50 C51 Eu1 127.1(5) . 2_655 ?
C56 C51 Eu1 74.3(4) . 2_655 ?
C52 C51 Eu1 68.4(4) . 2_655 ?
C53 C52 C51 123.7(7) . . ?
C53 C52 Eu1 73.0(4) . 2_655 ?
C51 C52 Eu1 84.8(4) . 2_655 ?
C53 C52 H52 118.1 . . ?
C51 C52 H52 118.1 . . ?
Eu1 C52 H52 118.1 2_655 . ?
C52 C53 C54 121.6(7) . . ?
C52 C53 Eu1 80.1(4) . 2_655 ?
C54 C53 Eu1 77.0(5) . 2_655 ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
Eu1 C53 H53 119.1 2_655 . ?
C53 C54 C55 116.4(8) . . ?
C53 C54 Eu1 74.8(4) . 2_655 ?
C55 C54 Eu1 79.6(5) . 2_655 ?
C53 C54 H54 121.5 . . ?
C55 C54 H54 121.5 . . ?
Eu1 C54 H54 121.5 2_655 . ?
C56 C55 C54 122.7(7) . . ?
C56 C55 Eu1 81.9(5) . 2_655 ?
C54 C55 Eu1 72.9(4) . 2_655 ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
Eu1 C55 H55 118.7 2_655 . ?
C55 C56 C51 121.9(7) . . ?
C55 C56 Eu1 72.1(4) . 2_655 ?
C51 C56 Eu1 79.3(4) . 2_655 ?
C55 C56 H56 119.0 . . ?
C51 C56 H56 119.0 . . ?
Eu1 C56 H56 119.0 2_655 . ?
O1 C57A C58A 107.1(9) . . ?
O1 C57A H57A 110.3 . . ?
C58A C57A H57A 110.3 . . ?
O1 C57A H57B 110.3 . . ?
C58A C57A H57B 110.3 . . ?
H57A C57A H57B 108.6 . . ?
C59A C58A C57A 105.6(10) . . ?
C59A C58A H58A 110.6 . . ?
C57A C58A H58A 110.6 . . ?
C59A C58A H58B 110.6 . . ?
C57A C58A H58B 110.6 . . ?
H58A C58A H58B 108.7 . . ?
C58A C59A C60A 104.5(10) . . ?
C58A C59A H59A 110.9 . . ?
C60A C59A H59A 110.9 . . ?
C58A C59A H59B 110.9 . . ?
C60A C59A H59B 110.9 . . ?
H59A C59A H59B 108.9 . . ?
O1 C60A C59A 107.1(11) . . ?
O1 C60A H60A 110.3 . . ?
C59A C60A H60A 110.3 . . ?
O1 C60A H60B 110.3 . . ?
C59A C60A H60B 110.3 . . ?
H60A C60A H60B 108.6 . . ?
O2 C61A C62A 103.9(13) . . ?
O2 C61A H61A 111.0 . . ?
C62A C61A H61A 111.0 . . ?
O2 C61A H61B 111.0 . . ?
C62A C61A H61B 111.0 . . ?
H61A C61A H61B 109.0 . . ?
C61A C62A C63A 101.8(12) . . ?
C61A C62A H62A 111.4 . . ?
C63A C62A H62A 111.4 . . ?
C61A C62A H62B 111.4 . . ?
C63A C62A H62B 111.4 . . ?
H62A C62A H62B 109.3 . . ?
C64A C63A C62A 105.0(12) . . ?
C64A C63A H63A 110.7 . . ?
C62A C63A H63A 110.7 . . ?
C64A C63A H63B 110.7 . . ?
C62A C63A H63B 110.7 . . ?
H63A C63A H63B 108.8 . . ?
C63A C64A O2 108.0(12) . . ?
C63A C64A H64A 110.1 . . ?
O2 C64A H64A 110.1 . . ?
C63A C64A H64B 110.1 . . ?
O2 C64A H64B 110.1 . . ?
H64A C64A H64B 108.4 . . ?
O1 C57B C58B 92(3) . . ?
O1 C57B H57C 113.3 . . ?
C58B C57B H57C 113.3 . . ?
O1 C57B H57D 113.3 . . ?
C58B C57B H57D 113.3 . . ?
H57C C57B H57D 110.7 . . ?
C59B C58B C57B 113(4) . . ?
C59B C58B H58C 109.1 . . ?
C57B C58B H58C 109.1 . . ?
C59B C58B H58D 109.1 . . ?
C57B C58B H58D 109.1 . . ?
H58C C58B H58D 107.8 . . ?
C60B C59B C58B 102(4) . . ?
C60B C59B H59C 111.4 . . ?
C58B C59B H59C 111.4 . . ?
C60B C59B H59D 111.4 . . ?
C58B C59B H59D 111.4 . . ?
H59C C59B H59D 109.2 . . ?
C59B C60B O1 107(3) . . ?
C59B C60B H60C 110.4 . . ?
O1 C60B H60C 110.4 . . ?
C59B C60B H60D 110.4 . . ?
O1 C60B H60D 110.4 . . ?
H60C C60B H60D 108.6 . . ?
O2 C61B C62B 114(5) . . ?
O2 C61B H61C 108.8 . . ?
C62B C61B H61C 108.8 . . ?
O2 C61B H61D 108.8 . . ?
C62B C61B H61D 108.8 . . ?
H61C C61B H61D 107.7 . . ?
C61B C62B C63B 93(4) . . ?
C61B C62B H62C 113.1 . . ?
C63B C62B H62C 113.1 . . ?
C61B C62B H62D 113.1 . . ?
C63B C62B H62D 113.1 . . ?
H62C C62B H62D 110.5 . . ?
C64B C63B C62B 101(4) . . ?
C64B C63B H63C 111.5 . . ?
C62B C63B H63C 111.5 . . ?
C64B C63B H63D 111.5 . . ?
C62B C63B H63D 111.5 . . ?
H63C C63B H63D 109.4 . . ?
C63B C64B O2 117(5) . . ?
C63B C64B H64C 108.0 . . ?
O2 C64B H64C 108.0 . . ?
C63B C64B H64D 108.0 . . ?
O2 C64B H64D 108.0 . . ?
H64C C64B H64D 107.3 . . ?

_refine_diff_density_max         3.333
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.185


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2-Eu_bw429_0mp21_sqCili
_database_code_depnum_ccdc_archive 'CCDC 1852187'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H100 Eu4 N4 O4'
_chemical_formula_weight         1597.31

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.8719(2)
_cell_length_b                   24.3507(4)
_cell_length_c                   13.4375(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.6090(10)
_cell_angle_gamma                90
_cell_volume                     3697.61(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9596
_cell_measurement_theta_min      4.808
_cell_measurement_theta_max      60.04

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    3.386
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6146
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Smart APEX II '
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93510
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.726
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16968
_reflns_number_gt                16082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;
_vrf_PLAT112_2-Eu_bw429_0mp21_sqCili 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem   2  100 %Fit  
RESPONSE: The cube is slightly distorted and doesn't fit to a higher
          symmetry. In C2221 the R values become worse(wR2=0.105)
;
_vrf_PLAT113_2-Eu_bw429_0mp21_sqCili 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group  C2221 Check 
RESPONSE: The cube is slightly distorted and doesn't fit to a higher
          symmetry. In C2221 the R values become worse.
;


_computing_data_collection       'Apex 2'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0218P)²+2.8372P] 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   0.034(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16968
_refine_ls_number_parameters     702
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0473
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.90882(2) 0.51200(2) 0.65366(2) 0.01515(6) Uani 1 1 d . . . . .
Eu2 Eu 1.04183(2) 0.42554(2) 0.52462(2) 0.01385(5) Uani 1 1 d . . . . .
Eu3 Eu 1.01731(2) 0.57551(2) 0.47555(2) 0.01398(5) Uani 1 1 d . . . . .
Eu4 Eu 0.75529(2) 0.48904(2) 0.34655(2) 0.01511(6) Uani 1 1 d . . . . .
O1 O 0.8662(3) 0.50535(18) 0.8281(3) 0.0287(9) Uani 1 1 d . . . . .
O2 O 1.1599(3) 0.33875(15) 0.5090(3) 0.0237(8) Uani 1 1 d . . . . .
O3 O 1.1511(3) 0.66241(15) 0.4909(3) 0.0231(8) Uani 1 1 d . . . . .
O4 O 0.5383(3) 0.49557(18) 0.1725(3) 0.0284(9) Uani 1 1 d . . . . .
N1 N 0.8239(3) 0.56906(18) 0.4766(4) 0.0159(9) Uani 1 1 d . . . . .
N2 N 1.0968(3) 0.51248(19) 0.6399(4) 0.0160(9) Uani 1 1 d . . . . .
N3 N 0.9571(3) 0.48850(19) 0.3601(4) 0.0166(9) Uani 1 1 d . . . . .
N4 N 0.8472(3) 0.43186(18) 0.5237(4) 0.0155(9) Uani 1 1 d . . . . .
C1 C 0.7242(4) 0.6002(2) 0.4200(4) 0.0182(10) Uani 1 1 d . . . . .
C2 C 0.6862(5) 0.6232(2) 0.3063(5) 0.0266(12) Uani 1 1 d . . . . .
C3 C 0.5825(6) 0.6538(3) 0.2505(6) 0.0414(17) Uani 1 1 d . . . . .
H3 H 0.5617 0.6686 0.1780 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5083(6) 0.6633(3) 0.2968(6) 0.0434(18) Uani 1 1 d . . . . .
H4 H 0.4371 0.6836 0.2562 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5398(5) 0.6430(3) 0.4015(6) 0.0340(15) Uani 1 1 d . . . . .
H5 H 0.4899 0.6503 0.4340 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6415(5) 0.6121(2) 0.4635(5) 0.0258(13) Uani 1 1 d . . . . .
C7 C 0.7667(5) 0.6189(2) 0.2526(5) 0.0251(12) Uani 1 1 d . . . . .
H7 H 0.8190 0.5862 0.2861 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7023(6) 0.6119(3) 0.1247(5) 0.0359(15) Uani 1 1 d . . . . .
H8A H 0.7599 0.6048 0.0982 0.054 Uiso 1 1 calc R U . . .
H8B H 0.6581 0.6455 0.0891 0.054 Uiso 1 1 calc R U . . .
H8C H 0.6473 0.5809 0.1043 0.054 Uiso 1 1 calc R U . . .
C9 C 0.8447(6) 0.6692(3) 0.2853(6) 0.0319(14) Uani 1 1 d . . . . .
H9A H 0.9003 0.6661 0.2552 0.048 Uiso 1 1 calc R U . . .
H9B H 0.8889 0.6721 0.3681 0.048 Uiso 1 1 calc R U . . .
H9C H 0.7955 0.7020 0.2540 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6725(5) 0.5917(3) 0.5811(5) 0.0298(14) Uani 1 1 d . . . . .
H10 H 0.6995 0.5527 0.5881 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5665(7) 0.5938(4) 0.6056(7) 0.058(2) Uani 1 1 d . . . . .
H11A H 0.5914 0.5800 0.6823 0.086 Uiso 1 1 calc R U . . .
H11B H 0.5019 0.5710 0.5504 0.086 Uiso 1 1 calc R U . . .
H11C H 0.5391 0.6318 0.5997 0.086 Uiso 1 1 calc R U . . .
C12 C 0.7724(6) 0.6253(3) 0.6703(6) 0.0410(17) Uani 1 1 d . . . . .
H12A H 0.7969 0.6093 0.7453 0.062 Uiso 1 1 calc R U . . .
H12B H 0.7455 0.6631 0.6685 0.062 Uiso 1 1 calc R U . . .
H12C H 0.8395 0.6252 0.6549 0.062 Uiso 1 1 calc R U . . .
C13 C 1.1997(4) 0.5408(2) 0.7008(4) 0.0159(10) Uani 1 1 d . . . . .
C14 C 1.3134(5) 0.5212(2) 0.7167(5) 0.0215(11) Uani 1 1 d . . . . .
C15 C 1.4168(4) 0.5503(2) 0.7808(5) 0.0258(13) Uani 1 1 d . . . . .
H15 H 1.4896 0.5354 0.7912 0.031 Uiso 1 1 calc R U . . .
C16 C 1.4180(5) 0.6003(3) 0.8303(5) 0.0318(14) Uani 1 1 d . . . . .
H16 H 1.4900 0.6196 0.8735 0.038 Uiso 1 1 calc R U . . .
C17 C 1.3133(5) 0.6210(2) 0.8156(5) 0.0282(13) Uani 1 1 d . . . . .
H17 H 1.3135 0.6550 0.8502 0.034 Uiso 1 1 calc R U . . .
C18 C 1.2058(5) 0.5941(2) 0.7515(5) 0.0223(11) Uani 1 1 d . . . . .
C19 C 1.3199(5) 0.4653(2) 0.6709(5) 0.0249(12) Uani 1 1 d . . . . .
H19 H 1.2510 0.4624 0.5929 0.030 Uiso 1 1 calc R U . . .
C20 C 1.4314(6) 0.4555(3) 0.6608(7) 0.049(2) Uani 1 1 d . . . . .
H20A H 1.4263 0.4196 0.6259 0.073 Uiso 1 1 calc R U . . .
H20B H 1.5007 0.4563 0.7364 0.073 Uiso 1 1 calc R U . . .
H20C H 1.4388 0.4843 0.6136 0.073 Uiso 1 1 calc R U . . .
C21 C 1.3056(5) 0.4209(3) 0.7419(5) 0.0350(14) Uani 1 1 d . . . . .
H21A H 1.2971 0.3852 0.7050 0.052 Uiso 1 1 calc R U . . .
H21B H 1.2350 0.4284 0.7497 0.052 Uiso 1 1 calc R U . . .
H21C H 1.3755 0.4202 0.8171 0.052 Uiso 1 1 calc R U . . .
C22 C 1.0948(5) 0.6184(2) 0.7472(5) 0.0229(12) Uani 1 1 d . . . . .
H22 H 1.0251 0.6029 0.6791 0.027 Uiso 1 1 calc R U . . .
C23 C 1.0861(6) 0.5998(3) 0.8524(5) 0.0329(14) Uani 1 1 d . . . . .
H23A H 1.0108 0.6123 0.8461 0.049 Uiso 1 1 calc R U . . .
H23B H 1.1518 0.6157 0.9206 0.049 Uiso 1 1 calc R U . . .
H23C H 1.0902 0.5597 0.8575 0.049 Uiso 1 1 calc R U . . .
C24 C 1.0865(6) 0.6811(2) 0.7375(6) 0.0364(16) Uani 1 1 d . . . . .
H24A H 1.0081 0.6930 0.7243 0.055 Uiso 1 1 calc R U . . .
H24B H 1.0985 0.6930 0.6741 0.055 Uiso 1 1 calc R U . . .
H24C H 1.1474 0.6975 0.8080 0.055 Uiso 1 1 calc R U . . .
C25 C 0.9987(4) 0.4601(2) 0.2989(4) 0.0142(10) Uani 1 1 d . . . . .
C26 C 0.9546(5) 0.4069(2) 0.2488(4) 0.0210(11) Uani 1 1 d . . . . .
C27 C 0.9977(5) 0.3802(2) 0.1844(5) 0.0275(13) Uani 1 1 d . . . . .
H27 H 0.9631 0.3462 0.1496 0.033 Uiso 1 1 calc R U . . .
C28 C 1.0880(6) 0.4011(3) 0.1693(5) 0.0302(13) Uani 1 1 d . . . . .
H28 H 1.1168 0.3819 0.1258 0.036 Uiso 1 1 calc R U . . .
C29 C 1.1357(5) 0.4507(3) 0.2193(5) 0.0254(12) Uani 1 1 d . . . . .
H29 H 1.1985 0.4655 0.2095 0.031 Uiso 1 1 calc R U . . .
C30 C 1.0968(5) 0.4801(2) 0.2827(5) 0.0215(12) Uani 1 1 d . . . . .
C31 C 0.8481(5) 0.3827(2) 0.2528(5) 0.0221(12) Uani 1 1 d . . . . .
H31 H 0.8465 0.3984 0.3208 0.027 Uiso 1 1 calc R U . . .
C32 C 0.7342(5) 0.4013(3) 0.1478(5) 0.0324(14) Uani 1 1 d . . . . .
H32A H 0.6653 0.3888 0.1542 0.049 Uiso 1 1 calc R U . . .
H32B H 0.7315 0.3855 0.0795 0.049 Uiso 1 1 calc R U . . .
H32C H 0.7331 0.4415 0.1427 0.049 Uiso 1 1 calc R U . . .
C33 C 0.8494(6) 0.3200(3) 0.2635(6) 0.0372(16) Uani 1 1 d . . . . .
H33A H 0.7842 0.3084 0.2769 0.056 Uiso 1 1 calc R U . . .
H33B H 0.9248 0.3083 0.3272 0.056 Uiso 1 1 calc R U . . .
H33C H 0.8399 0.3032 0.1933 0.056 Uiso 1 1 calc R U . . .
C34 C 1.1492(5) 0.5357(2) 0.3296(5) 0.0236(12) Uani 1 1 d . . . . .
H34 H 1.1581 0.5383 0.4076 0.028 Uiso 1 1 calc R U . . .
C35 C 1.0640(6) 0.5801(3) 0.2587(5) 0.0362(15) Uani 1 1 d . . . . .
H35A H 1.0922 0.6158 0.2957 0.054 Uiso 1 1 calc R U . . .
H35B H 0.9856 0.5726 0.2508 0.054 Uiso 1 1 calc R U . . .
H35C H 1.0588 0.5808 0.1835 0.054 Uiso 1 1 calc R U . . .
C36 C 1.2710(6) 0.5458(3) 0.3396(7) 0.048(2) Uani 1 1 d . . . . .
H36A H 1.3019 0.5811 0.3770 0.072 Uiso 1 1 calc R U . . .
H36B H 1.2642 0.5463 0.2638 0.072 Uiso 1 1 calc R U . . .
H36C H 1.3251 0.5163 0.3845 0.072 Uiso 1 1 calc R U . . .
C37 C 0.8043(5) 0.4008(2) 0.5809(4) 0.0187(11) Uani 1 1 d . . . . .
C38 C 0.6781(5) 0.3888(2) 0.5367(5) 0.0253(13) Uani 1 1 d . . . . .
C39 C 0.6380(5) 0.3584(3) 0.5983(6) 0.0334(15) Uani 1 1 d . . . . .
H39 H 0.5556 0.3514 0.5657 0.040 Uiso 1 1 calc R U . . .
C40 C 0.7113(6) 0.3380(3) 0.7038(6) 0.0423(17) Uani 1 1 d . . . . .
H40 H 0.6805 0.3181 0.7446 0.051 Uiso 1 1 calc R U . . .
C41 C 0.8320(6) 0.3472(3) 0.7496(6) 0.0396(16) Uani 1 1 d . . . . .
H41 H 0.8840 0.3318 0.8215 0.048 Uiso 1 1 calc R U . . .
C42 C 0.8798(5) 0.3780(2) 0.6942(5) 0.0249(12) Uani 1 1 d . . . . .
C43 C 0.5915(5) 0.4092(3) 0.4192(5) 0.0296(14) Uani 1 1 d . . . . .
H43 H 0.6117 0.4481 0.4123 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6029(6) 0.3757(3) 0.3308(6) 0.0421(17) Uani 1 1 d . . . . .
H44A H 0.5556 0.3926 0.2562 0.063 Uiso 1 1 calc R U . . .
H44B H 0.5744 0.3383 0.3300 0.063 Uiso 1 1 calc R U . . .
H44C H 0.6861 0.3745 0.3485 0.063 Uiso 1 1 calc R U . . .
C45 C 0.4619(6) 0.4072(4) 0.3952(7) 0.056(2) Uani 1 1 d . . . . .
H45A H 0.4105 0.4231 0.3204 0.085 Uiso 1 1 calc R U . . .
H45B H 0.4539 0.4283 0.4533 0.085 Uiso 1 1 calc R U . . .
H45C H 0.4388 0.3690 0.3968 0.085 Uiso 1 1 calc R U . . .
C46 C 1.0139(5) 0.3824(2) 0.7470(5) 0.0243(12) Uani 1 1 d . . . . .
H46 H 1.0326 0.4151 0.7133 0.029 Uiso 1 1 calc R U . . .
C47 C 1.0598(6) 0.3319(3) 0.7152(6) 0.0316(14) Uani 1 1 d . . . . .
H47A H 1.1456 0.3351 0.7455 0.047 Uiso 1 1 calc R U . . .
H47B H 1.0214 0.3286 0.6325 0.047 Uiso 1 1 calc R U . . .
H47C H 1.0422 0.2993 0.7471 0.047 Uiso 1 1 calc R U . . .
C48 C 1.0780(6) 0.3890(3) 0.8748(5) 0.0366(15) Uani 1 1 d . . . . .
H48A H 1.1612 0.3981 0.9006 0.055 Uiso 1 1 calc R U . . .
H48B H 1.0733 0.3545 0.9102 0.055 Uiso 1 1 calc R U . . .
H48C H 1.0409 0.4185 0.8963 0.055 Uiso 1 1 calc R U . . .
C49 C 0.9202(6) 0.5215(3) 0.9458(5) 0.0353(15) Uani 1 1 d . . . . .
H49A H 0.9262 0.5620 0.9527 0.042 Uiso 1 1 calc R U . . .
H49B H 1.0007 0.5058 0.9884 0.042 Uiso 1 1 calc R U . . .
C50 C 0.8416(6) 0.4998(3) 0.9914(6) 0.0398(16) Uani 1 1 d . . . . .
H50A H 0.7878 0.5287 0.9919 0.048 Uiso 1 1 calc R U . . .
H50B H 0.8891 0.4853 1.0692 0.048 Uiso 1 1 calc R U . . .
C51 C 0.7734(6) 0.4545(3) 0.9091(5) 0.0421(17) Uani 1 1 d . . . . .
H51A H 0.8194 0.4199 0.9284 0.051 Uiso 1 1 calc R U . . .
H51B H 0.6966 0.4477 0.9073 0.051 Uiso 1 1 calc R U . . .
C52 C 0.7563(6) 0.4772(3) 0.8006(5) 0.0363(15) Uani 1 1 d . . . . .
H52A H 0.7411 0.4475 0.7450 0.044 Uiso 1 1 calc R U . . .
H52B H 0.6889 0.5032 0.7686 0.044 Uiso 1 1 calc R U . . .
C53 C 1.2296(6) 0.3437(2) 0.4515(5) 0.0296(13) Uani 1 1 d . . . . .
H53A H 1.3115 0.3552 0.5050 0.036 Uiso 1 1 calc R U . . .
H53B H 1.1943 0.3710 0.3895 0.036 Uiso 1 1 calc R U . . .
C54 C 1.2287(8) 0.2881(3) 0.4054(7) 0.053(2) Uani 1 1 d . . . . .
H54A H 1.3002 0.2822 0.3970 0.064 Uiso 1 1 calc R U . . .
H54B H 1.1577 0.2830 0.3307 0.064 Uiso 1 1 calc R U . . .
C55 C 1.2269(9) 0.2494(3) 0.4913(7) 0.055(2) Uani 1 1 d . . . . .
H55A H 1.1760 0.2172 0.4541 0.066 Uiso 1 1 calc R U . . .
H55B H 1.3077 0.2365 0.5446 0.066 Uiso 1 1 calc R U . . .
C56 C 1.1774(7) 0.2831(3) 0.5511(7) 0.0432(18) Uani 1 1 d . . . . .
H56A H 1.1010 0.2674 0.5382 0.052 Uiso 1 1 calc R U . . .
H56B H 1.2326 0.2828 0.6336 0.052 Uiso 1 1 calc R U . . .
C57 C 1.1256(6) 0.7178(3) 0.4477(7) 0.0439(18) Uani 1 1 d . . . . .
H57A H 1.0623 0.7337 0.4608 0.053 Uiso 1 1 calc R U . . .
H57B H 1.0981 0.7178 0.3652 0.053 Uiso 1 1 calc R U . . .
C58 C 1.2359(7) 0.7512(3) 0.5077(7) 0.057(2) Uani 1 1 d . . . . .
H58A H 1.2638 0.7637 0.4544 0.068 Uiso 1 1 calc R U . . .
H58B H 1.2225 0.7837 0.5443 0.068 Uiso 1 1 calc R U . . .
C59 C 1.3228(6) 0.7130(3) 0.5941(7) 0.054(2) Uani 1 1 d . . . . .
H59A H 1.4029 0.7187 0.6028 0.065 Uiso 1 1 calc R U . . .
H59B H 1.3261 0.7185 0.6685 0.065 Uiso 1 1 calc R U . . .
C60 C 1.2783(5) 0.6575(3) 0.5493(5) 0.0301(13) Uani 1 1 d . . . . .
H60A H 1.3072 0.6456 0.4964 0.036 Uiso 1 1 calc R U . . .
H60B H 1.3044 0.6305 0.6118 0.036 Uiso 1 1 calc R U . . .
C61 C 0.4561(5) 0.5242(3) 0.1996(5) 0.0365(15) Uani 1 1 d . . . . .
H61A H 0.4966 0.5542 0.2544 0.044 Uiso 1 1 calc R U . . .
H61B H 0.4212 0.4986 0.2327 0.044 Uiso 1 1 calc R U . . .
C62 C 0.3639(6) 0.5464(3) 0.0911(6) 0.0442(18) Uani 1 1 d . . . . .
H62A H 0.3898 0.5811 0.0714 0.053 Uiso 1 1 calc R U . . .
H62B H 0.2891 0.5529 0.0932 0.053 Uiso 1 1 calc R U . . .
C63 C 0.3501(5) 0.5013(3) 0.0090(6) 0.0400(16) Uani 1 1 d . . . . .
H63A H 0.3194 0.5159 -0.0689 0.048 Uiso 1 1 calc R U . . .
H63B H 0.2962 0.4723 0.0087 0.048 Uiso 1 1 calc R U . . .
C64 C 0.4747(5) 0.4798(3) 0.0543(5) 0.0372(15) Uani 1 1 d . . . . .
H64A H 0.4740 0.4393 0.0468 0.045 Uiso 1 1 calc R U . . .
H64B H 0.5125 0.4959 0.0120 0.045 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 N4 2.482(4) . ?
Eu1 N1 2.509(4) . ?
Eu1 N2 2.514(4) . ?
Eu1 O1 2.656(4) . ?
Eu1 C37 2.973(5) . ?
Eu1 Eu2 3.6350(3) . ?
Eu1 Eu3 3.6429(3) . ?
Eu1 Eu4 3.6659(4) . ?
Eu2 N3 2.474(4) . ?
Eu2 N4 2.504(4) . ?
Eu2 N2 2.516(5) . ?
Eu2 O2 2.669(4) . ?
Eu2 C25 2.934(5) . ?
Eu2 C21 3.252(6) . ?
Eu2 Eu4 3.6425(3) . ?
Eu2 Eu3 3.6973(3) . ?
Eu3 N2 2.473(4) . ?
Eu3 N1 2.501(4) . ?
Eu3 N3 2.519(5) . ?
Eu3 O3 2.673(4) . ?
Eu3 C13 2.930(5) . ?
Eu3 C35 3.247(6) . ?
Eu3 Eu4 3.6352(3) . ?
Eu4 N1 2.480(4) . ?
Eu4 N4 2.512(4) . ?
Eu4 N3 2.515(4) . ?
Eu4 O4 2.654(4) . ?
Eu4 C1 2.973(5) . ?
O1 C49 1.444(7) . ?
O1 C52 1.450(7) . ?
O2 C56 1.444(7) . ?
O2 C53 1.444(7) . ?
O3 C60 1.442(7) . ?
O3 C57 1.443(7) . ?
O4 C64 1.447(7) . ?
O4 C61 1.452(7) . ?
N1 C1 1.366(6) . ?
N2 C13 1.364(6) . ?
N3 C25 1.365(6) . ?
N4 C37 1.369(6) . ?
C1 C6 1.468(7) . ?
C1 C2 1.474(8) . ?
C2 C3 1.393(8) . ?
C2 C7 1.524(8) . ?
C3 C4 1.385(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(8) . ?
C5 H5 0.9500 . ?
C6 C10 1.517(8) . ?
C7 C9 1.509(8) . ?
C7 C8 1.518(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.511(10) . ?
C10 C11 1.550(8) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.451(7) . ?
C13 C14 1.456(7) . ?
C14 C15 1.385(7) . ?
C14 C19 1.511(8) . ?
C15 C16 1.384(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.362(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(8) . ?
C17 H17 0.9500 . ?
C18 C22 1.522(8) . ?
C19 C21 1.511(9) . ?
C19 C20 1.523(8) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.532(8) . ?
C22 C23 1.538(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.445(7) . ?
C25 C30 1.464(7) . ?
C26 C27 1.393(8) . ?
C26 C31 1.516(7) . ?
C27 C28 1.370(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(7) . ?
C29 H29 0.9500 . ?
C30 C34 1.509(8) . ?
C31 C33 1.534(8) . ?
C31 C32 1.538(8) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.510(9) . ?
C34 C36 1.528(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.467(8) . ?
C37 C38 1.467(7) . ?
C38 C39 1.380(8) . ?
C38 C43 1.515(8) . ?
C39 C40 1.366(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(8) . ?
C41 H41 0.9500 . ?
C42 C46 1.525(8) . ?
C43 C44 1.504(10) . ?
C43 C45 1.541(8) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.511(8) . ?
C46 C48 1.517(8) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.508(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.510(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.475(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.487(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.498(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.487(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.494(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.490(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.480(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.474(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.506(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.511(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

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
N4 Eu1 N1 85.46(13) . . ?
N4 Eu1 N2 86.92(14) . . ?
N1 Eu1 N2 85.70(13) . . ?
N4 Eu1 O1 116.20(13) . . ?
N1 Eu1 O1 133.67(13) . . ?
N2 Eu1 O1 132.71(13) . . ?
N4 Eu1 C37 27.21(13) . . ?
N1 Eu1 C37 105.64(14) . . ?
N2 Eu1 C37 106.25(15) . . ?
O1 Eu1 C37 88.99(13) . . ?
N4 Eu1 Eu2 43.44(9) . . ?
N1 Eu1 Eu2 87.66(9) . . ?
N2 Eu1 Eu2 43.75(10) . . ?
O1 Eu1 Eu2 136.82(9) . . ?
C37 Eu1 Eu2 63.76(10) . . ?
N4 Eu1 Eu3 88.02(9) . . ?
N1 Eu1 Eu3 43.27(9) . . ?
N2 Eu1 Eu3 42.63(10) . . ?
O1 Eu1 Eu3 155.78(9) . . ?
C37 Eu1 Eu3 115.22(10) . . ?
Eu2 Eu1 Eu3 61.063(7) . . ?
N4 Eu1 Eu4 43.08(10) . . ?
N1 Eu1 Eu4 42.41(10) . . ?
N2 Eu1 Eu4 86.37(10) . . ?
O1 Eu1 Eu4 139.15(8) . . ?
C37 Eu1 Eu4 64.90(10) . . ?
Eu2 Eu1 Eu4 59.854(7) . . ?
Eu3 Eu1 Eu4 59.651(7) . . ?
N3 Eu2 N4 86.88(13) . . ?
N3 Eu2 N2 84.40(15) . . ?
N4 Eu2 N2 86.39(13) . . ?
N3 Eu2 O2 116.40(13) . . ?
N4 Eu2 O2 130.85(13) . . ?
N2 Eu2 O2 135.37(12) . . ?
N3 Eu2 C25 27.59(13) . . ?
N4 Eu2 C25 106.48(13) . . ?
N2 Eu2 C25 104.67(14) . . ?
O2 Eu2 C25 88.81(13) . . ?
N3 Eu2 C21 130.41(15) . . ?
N4 Eu2 C21 128.22(15) . . ?
N2 Eu2 C21 67.16(15) . . ?
O2 Eu2 C21 69.75(14) . . ?
C25 Eu2 C21 122.53(15) . . ?
N3 Eu2 Eu1 87.74(10) . . ?
N4 Eu2 Eu1 42.96(10) . . ?
N2 Eu2 Eu1 43.69(9) . . ?
O2 Eu2 Eu1 155.77(8) . . ?
C25 Eu2 Eu1 115.33(10) . . ?
C21 Eu2 Eu1 96.88(12) . . ?
N3 Eu2 Eu4 43.55(9) . . ?
N4 Eu2 Eu4 43.51(10) . . ?
N2 Eu2 Eu4 86.85(9) . . ?
O2 Eu2 Eu4 136.05(9) . . ?
C25 Eu2 Eu4 64.41(9) . . ?
C21 Eu2 Eu4 153.93(11) . . ?
Eu1 Eu2 Eu4 60.494(7) . . ?
N3 Eu2 Eu3 42.70(11) . . ?
N4 Eu2 Eu3 86.49(10) . . ?
N2 Eu2 Eu3 41.72(10) . . ?
O2 Eu2 Eu3 140.47(8) . . ?
C25 Eu2 Eu3 64.81(10) . . ?
C21 Eu2 Eu3 99.08(12) . . ?
Eu1 Eu2 Eu3 59.574(6) . . ?
Eu4 Eu2 Eu3 59.369(6) . . ?
N2 Eu3 N1 86.75(13) . . ?
N2 Eu3 N3 84.36(15) . . ?
N1 Eu3 N3 86.39(13) . . ?
N2 Eu3 O3 116.53(13) . . ?
N1 Eu3 O3 130.94(13) . . ?
N3 Eu3 O3 135.26(12) . . ?
N2 Eu3 C13 27.63(14) . . ?
N1 Eu3 C13 106.45(13) . . ?
N3 Eu3 C13 104.58(14) . . ?
O3 Eu3 C13 88.91(13) . . ?
N2 Eu3 C35 130.36(15) . . ?
N1 Eu3 C35 128.28(15) . . ?
N3 Eu3 C35 67.09(15) . . ?
O3 Eu3 C35 69.69(14) . . ?
C13 Eu3 C35 122.43(16) . . ?
N2 Eu3 Eu4 87.65(10) . . ?
N1 Eu3 Eu4 42.91(10) . . ?
N3 Eu3 Eu4 43.73(9) . . ?
O3 Eu3 Eu4 155.73(8) . . ?
C13 Eu3 Eu4 115.27(10) . . ?
C35 Eu3 Eu4 96.90(12) . . ?
N2 Eu3 Eu1 43.50(9) . . ?
N1 Eu3 Eu1 43.44(10) . . ?
N3 Eu3 Eu1 86.90(9) . . ?
O3 Eu3 Eu1 136.12(8) . . ?
C13 Eu3 Eu1 64.42(9) . . ?
C35 Eu3 Eu1 153.92(12) . . ?
Eu4 Eu3 Eu1 60.489(7) . . ?
N2 Eu3 Eu2 42.63(10) . . ?
N1 Eu3 Eu2 86.40(10) . . ?
N3 Eu3 Eu2 41.76(10) . . ?
O3 Eu3 Eu2 140.47(8) . . ?
C13 Eu3 Eu2 64.72(10) . . ?
C35 Eu3 Eu2 99.06(12) . . ?
Eu4 Eu3 Eu2 59.565(7) . . ?
Eu1 Eu3 Eu2 59.363(6) . . ?
N1 Eu4 N4 85.44(13) . . ?
N1 Eu4 N3 86.92(14) . . ?
N4 Eu4 N3 85.83(13) . . ?
N1 Eu4 O4 116.31(13) . . ?
N4 Eu4 O4 133.46(13) . . ?
N3 Eu4 O4 132.75(13) . . ?
N1 Eu4 C1 27.13(13) . . ?
N4 Eu4 C1 105.49(14) . . ?
N3 Eu4 C1 106.21(14) . . ?
O4 Eu4 C1 89.19(13) . . ?
N1 Eu4 Eu3 43.36(9) . . ?
N4 Eu4 Eu3 87.75(9) . . ?
N3 Eu4 Eu3 43.81(10) . . ?
O4 Eu4 Eu3 136.91(9) . . ?
C1 Eu4 Eu3 63.64(10) . . ?
N1 Eu4 Eu2 87.92(9) . . ?
N4 Eu4 Eu2 43.35(9) . . ?
N3 Eu4 Eu2 42.66(10) . . ?
O4 Eu4 Eu2 155.77(9) . . ?
C1 Eu4 Eu2 115.04(10) . . ?
Eu3 Eu4 Eu2 61.066(7) . . ?
N1 Eu4 Eu1 43.02(10) . . ?
N4 Eu4 Eu1 42.45(10) . . ?
N3 Eu4 Eu1 86.45(10) . . ?
O4 Eu4 Eu1 139.07(8) . . ?
C1 Eu4 Eu1 64.72(10) . . ?
Eu3 Eu4 Eu1 59.861(6) . . ?
Eu2 Eu4 Eu1 59.653(6) . . ?
C49 O1 C52 107.9(4) . . ?
C49 O1 Eu1 139.0(3) . . ?
C52 O1 Eu1 113.1(3) . . ?
C56 O2 C53 105.5(4) . . ?
C56 O2 Eu2 134.5(3) . . ?
C53 O2 Eu2 120.0(3) . . ?
C60 O3 C57 106.1(4) . . ?
C60 O3 Eu3 119.8(3) . . ?
C57 O3 Eu3 134.0(3) . . ?
C64 O4 C61 107.8(4) . . ?
C64 O4 Eu4 139.0(3) . . ?
C61 O4 Eu4 113.2(3) . . ?
C1 N1 Eu4 97.0(3) . . ?
C1 N1 Eu3 129.4(3) . . ?
Eu4 N1 Eu3 93.72(14) . . ?
C1 N1 Eu1 134.6(3) . . ?
Eu4 N1 Eu1 94.56(15) . . ?
Eu3 N1 Eu1 93.28(13) . . ?
C13 N2 Eu3 95.2(3) . . ?
C13 N2 Eu1 130.5(3) . . ?
Eu3 N2 Eu1 93.87(14) . . ?
C13 N2 Eu2 134.5(3) . . ?
Eu3 N2 Eu2 95.65(14) . . ?
Eu1 N2 Eu2 92.56(14) . . ?
C25 N3 Eu2 95.3(3) . . ?
C25 N3 Eu4 130.4(3) . . ?
Eu2 N3 Eu4 93.78(14) . . ?
C25 N3 Eu3 134.7(3) . . ?
Eu2 N3 Eu3 95.55(15) . . ?
Eu4 N3 Eu3 92.45(14) . . ?
C37 N4 Eu1 96.8(3) . . ?
C37 N4 Eu2 129.4(3) . . ?
Eu1 N4 Eu2 93.61(14) . . ?
C37 N4 Eu4 134.8(3) . . ?
Eu1 N4 Eu4 94.46(15) . . ?
Eu2 N4 Eu4 93.14(13) . . ?
N1 C1 C6 123.7(5) . . ?
N1 C1 C2 123.0(5) . . ?
C6 C1 C2 113.2(5) . . ?
N1 C1 Eu4 55.9(3) . . ?
C6 C1 Eu4 123.4(4) . . ?
C2 C1 Eu4 91.9(3) . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 C7 118.4(5) . . ?
C1 C2 C7 120.1(5) . . ?
C4 C3 C2 122.5(6) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 123.1(6) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 121.6(5) . . ?
C5 C6 C10 120.3(5) . . ?
C1 C6 C10 118.1(5) . . ?
C9 C7 C8 110.4(5) . . ?
C9 C7 C2 108.3(5) . . ?
C8 C7 C2 114.7(5) . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C2 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 110.4(5) . . ?
C12 C10 C11 108.3(6) . . ?
C6 C10 C11 113.0(5) . . ?
C12 C10 H10 108.3 . . ?
C6 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C18 123.6(5) . . ?
N2 C13 C14 122.8(5) . . ?
C18 C13 C14 113.6(5) . . ?
N2 C13 Eu3 57.2(3) . . ?
C18 C13 Eu3 93.6(3) . . ?
C14 C13 Eu3 119.9(3) . . ?
C15 C14 C13 121.5(5) . . ?
C15 C14 C19 119.3(5) . . ?
C13 C14 C19 118.9(5) . . ?
C16 C15 C14 122.4(5) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C15 118.2(5) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C18 122.5(6) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C13 121.6(5) . . ?
C17 C18 C22 118.5(5) . . ?
C13 C18 C22 119.4(5) . . ?
C14 C19 C21 109.9(5) . . ?
C14 C19 C20 114.6(5) . . ?
C21 C19 C20 110.4(6) . . ?
C14 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 Eu2 78.4(3) . . ?
C19 C21 H21A 109.5 . . ?
Eu2 C21 H21A 76.1 . . ?
C19 C21 H21B 109.5 . . ?
Eu2 C21 H21B 57.7 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
Eu2 C21 H21C 167.1 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 114.6(5) . . ?
C18 C22 C23 109.3(5) . . ?
C24 C22 C23 109.8(5) . . ?
C18 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 123.7(4) . . ?
N3 C25 C30 122.4(5) . . ?
C26 C25 C30 113.8(4) . . ?
N3 C25 Eu2 57.1(3) . . ?
C26 C25 Eu2 93.5(3) . . ?
C30 C25 Eu2 119.9(3) . . ?
C27 C26 C25 121.6(5) . . ?
C27 C26 C31 118.4(5) . . ?
C25 C26 C31 119.5(5) . . ?
C28 C27 C26 122.5(5) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 117.8(5) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C28 C29 C30 123.3(5) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C25 120.9(5) . . ?
C29 C30 C34 120.1(5) . . ?
C25 C30 C34 118.8(4) . . ?
C26 C31 C33 115.0(5) . . ?
C26 C31 C32 109.5(5) . . ?
C33 C31 C32 110.0(5) . . ?
C26 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 109.5(5) . . ?
C30 C34 C36 114.6(5) . . ?
C35 C34 C36 110.2(5) . . ?
C30 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C34 C35 Eu3 78.5(3) . . ?
C34 C35 H35A 109.5 . . ?
Eu3 C35 H35A 76.0 . . ?
C34 C35 H35B 109.5 . . ?
Eu3 C35 H35B 57.8 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
Eu3 C35 H35C 167.2 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C42 123.2(5) . . ?
N4 C37 C38 123.3(5) . . ?
C42 C37 C38 113.5(5) . . ?
N4 C37 Eu1 56.0(3) . . ?
C42 C37 Eu1 91.9(3) . . ?
C38 C37 Eu1 123.6(4) . . ?
C39 C38 C37 121.5(5) . . ?
C39 C38 C43 120.0(5) . . ?
C37 C38 C43 118.4(5) . . ?
C40 C39 C38 123.1(6) . . ?
C40 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
C39 C40 C41 118.1(6) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C40 C41 C42 122.5(6) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C41 C42 C37 121.1(5) . . ?
C41 C42 C46 118.8(5) . . ?
C37 C42 C46 119.7(5) . . ?
C44 C43 C38 110.2(5) . . ?
C44 C43 C45 108.9(6) . . ?
C38 C43 C45 113.0(5) . . ?
C44 C43 H43 108.2 . . ?
C38 C43 H43 108.2 . . ?
C45 C43 H43 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C48 109.3(5) . . ?
C47 C46 C42 108.6(5) . . ?
C48 C46 C42 114.5(5) . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C42 C46 H46 108.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 106.5(5) . . ?
O1 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O1 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C49 C50 C51 103.1(5) . . ?
C49 C50 H50A 111.1 . . ?
C51 C50 H50A 111.1 . . ?
C49 C50 H50B 111.1 . . ?
C51 C50 H50B 111.1 . . ?
H50A C50 H50B 109.1 . . ?
C52 C51 C50 102.0(6) . . ?
C52 C51 H51A 111.4 . . ?
C50 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C50 C51 H51B 111.4 . . ?
H51A C51 H51B 109.2 . . ?
O1 C52 C51 105.1(5) . . ?
O1 C52 H52A 110.7 . . ?
C51 C52 H52A 110.7 . . ?
O1 C52 H52B 110.7 . . ?
C51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
O2 C53 C54 105.3(5) . . ?
O2 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
O2 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C53 C54 C55 104.6(6) . . ?
C53 C54 H54A 110.8 . . ?
C55 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
C55 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
C56 C55 C54 103.8(6) . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
O2 C56 C55 109.5(6) . . ?
O2 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O2 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O3 C57 C58 108.5(6) . . ?
O3 C57 H57A 110.0 . . ?
C58 C57 H57A 110.0 . . ?
O3 C57 H57B 110.0 . . ?
C58 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
C59 C58 C57 104.2(6) . . ?
C59 C58 H58A 110.9 . . ?
C57 C58 H58A 110.9 . . ?
C59 C58 H58B 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C60 C59 C58 104.7(6) . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
O3 C60 C59 105.2(5) . . ?
O3 C60 H60A 110.7 . . ?
C59 C60 H60A 110.7 . . ?
O3 C60 H60B 110.7 . . ?
C59 C60 H60B 110.7 . . ?
H60A C60 H60B 108.8 . . ?
O4 C61 C62 105.4(5) . . ?
O4 C61 H61A 110.7 . . ?
C62 C61 H61A 110.7 . . ?
O4 C61 H61B 110.7 . . ?
C62 C61 H61B 110.7 . . ?
H61A C61 H61B 108.8 . . ?
C61 C62 C63 102.3(6) . . ?
C61 C62 H62A 111.3 . . ?
C63 C62 H62A 111.3 . . ?
C61 C62 H62B 111.3 . . ?
C63 C62 H62B 111.3 . . ?
H62A C62 H62B 109.2 . . ?
C62 C63 C64 103.2(5) . . ?
C62 C63 H63A 111.1 . . ?
C64 C63 H63A 111.1 . . ?
C62 C63 H63B 111.1 . . ?
C64 C63 H63B 111.1 . . ?
H63A C63 H63B 109.1 . . ?
O4 C64 C63 106.5(5) . . ?
O4 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
O4 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?

_refine_diff_density_max         1.430
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.096



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
