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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_3yb
_database_code_depnum_ccdc_archive 'CCDC 2111075'
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H198 O33 U3 Yb6'
_chemical_formula_sum            'C90 H198 O33 U3 Yb6'
_chemical_formula_weight         3560.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   29.6894(10)
_cell_length_b                   29.6894(10)
_cell_length_c                   29.6894(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26170(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.368
_cell_measurement_theta_min      2.276
_shelx_estimated_absorpt_T_max   0.502
_shelx_estimated_absorpt_T_min   0.502
_exptl_absorpt_coefficient_mu    8.001
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2016/2 (Bruker,2016/2) was used for absorption
 correction. wR2(int) was 0.1308 before 
and 0.0633 after correction. 
The Ratio of minimum to maximum 
transmission is 0.7340. The λ/2 correction 
factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13584
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            1207924
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.334
_diffrn_reflns_theta_min         1.940
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6700
_reflns_number_total             7994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.251
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+407.8472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C16(H16A,H16B,H16C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C8(H8A,H8B,H8C), C28(H28A,
 H28B,H28C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C),
 C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
  C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C),
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.38945(2) 0.52851(2) 0.27396(2) 0.03111(9) Uani 1 1 d . . . . .
Yb1 Yb 0.28429(2) 0.48763(2) 0.26504(2) 0.02786(10) Uani 1 1 d . . . . .
Yb2 Yb 0.37413(2) 0.43398(2) 0.21410(2) 0.02978(10) Uani 1 1 d . . . . .
O6 O 0.30213(19) 0.42350(18) 0.23177(19) 0.0290(12) Uani 1 1 d . . . . .
O2 O 0.36304(19) 0.47198(19) 0.28581(18) 0.0292(13) Uani 1 1 d . . . . .
O11 O 0.4586(2) 0.33099(19) 0.2693(2) 0.0314(13) Uani 1 1 d . . . . .
O8 O 0.4325(2) 0.4815(2) 0.2307(2) 0.0388(15) Uani 1 1 d . . . . .
O10 O 0.4055(2) 0.3791(2) 0.2519(2) 0.0393(15) Uani 1 1 d . . . . .
O4 O 0.3184(2) 0.55072(19) 0.2938(2) 0.0338(14) Uani 1 1 d . . . . .
O9 O 0.34116(19) 0.50713(18) 0.21166(18) 0.0270(12) Uani 1 1 d . . . . .
O7 O 0.3838(2) 0.4133(2) 0.1509(2) 0.0453(16) Uani 1 1 d . . . . .
O1 O 0.4118(2) 0.5810(2) 0.2542(2) 0.0428(16) Uani 1 1 d . . . . .
O5 O 0.2236(2) 0.5064(2) 0.2410(2) 0.0408(15) Uani 1 1 d . . . . .
O3 O 0.4209(3) 0.5312(2) 0.3365(2) 0.056(2) Uani 1 1 d . . . . .
C27 C 0.2965(3) 0.5042(3) 0.1437(3) 0.044(2) Uani 1 1 d . . . . .
H27A H 0.310239 0.475250 0.135844 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.288052 0.520203 0.116033 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.269494 0.498971 0.161971 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.3299(3) 0.5325(3) 0.1702(3) 0.035(2) Uani 1 1 d . . . . .
C26 C 0.3106(4) 0.5777(3) 0.1833(3) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.281979 0.573263 0.199157 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.305355 0.595672 0.156066 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.331790 0.593501 0.202991 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.3010(4) 0.3421(3) 0.2285(4) 0.052(3) Uani 1 1 d . . . . .
H16A H 0.325821 0.341388 0.206753 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.281544 0.315881 0.223912 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.313213 0.341574 0.259160 0.079 Uiso 1 1 calc GR . . . .
C29 C 0.4341(3) 0.3634(3) 0.2790(3) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.2735(3) 0.3853(3) 0.2217(3) 0.0332(19) Uani 1 1 d . . . . .
C14 C 0.2336(3) 0.3846(3) 0.2538(3) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.244380 0.380745 0.284767 0.066 Uiso 1 1 calc GR . . . .
H14B H 0.213588 0.359517 0.245951 0.066 Uiso 1 1 calc GR . . . .
H14C H 0.217002 0.413034 0.251401 0.066 Uiso 1 1 calc GR . . . .
C21 C 0.4795(3) 0.4834(4) 0.2167(4) 0.046(3) Uani 1 1 d . . . . .
C15 C 0.2571(4) 0.3895(4) 0.1735(3) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.234828 0.413751 0.171511 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.243293 0.361041 0.164061 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.282664 0.396383 0.153749 0.068 Uiso 1 1 calc GR . . . .
C5 C 0.3006(4) 0.5884(3) 0.3193(4) 0.048(3) Uani 1 1 d . . . . .
C9 C 0.1770(3) 0.5155(4) 0.2298(4) 0.047(3) Uani 1 1 d . . . . .
C30 C 0.4397(4) 0.3859(4) 0.3235(4) 0.057(3) Uani 1 1 d . . . . .
H30A H 0.418403 0.372970 0.345157 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.433834 0.418251 0.320317 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.470539 0.381351 0.334337 0.085 Uiso 1 1 calc GR . . . .
C8 C 0.3362(4) 0.6252(4) 0.3216(4) 0.061(3) Uani 1 1 d . . . . .
H8A H 0.363395 0.613259 0.336101 0.091 Uiso 1 1 calc GR . . . .
H8B H 0.324671 0.650629 0.339169 0.091 Uiso 1 1 calc GR . . . .
H8C H 0.343577 0.635294 0.291077 0.091 Uiso 1 1 calc GR . . . .
C17 C 0.3933(4) 0.3895(4) 0.1105(4) 0.050(3) Uani 1 1 d . . . . .
C28 C 0.3734(4) 0.5385(4) 0.1436(3) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.394926 0.556017 0.161487 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.366902 0.554534 0.115466 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.386296 0.508941 0.136692 0.075 Uiso 1 1 calc GR . . . .
C6 C 0.2588(4) 0.6075(4) 0.2956(5) 0.072(4) Uani 1 1 d . . . . .
H6A H 0.267061 0.617859 0.265381 0.109 Uiso 1 1 calc GR . . . .
H6B H 0.246826 0.632822 0.313048 0.109 Uiso 1 1 calc GR . . . .
H6C H 0.235759 0.583936 0.293219 0.109 Uiso 1 1 calc GR . . . .
C23 C 0.4830(4) 0.5051(4) 0.1706(5) 0.072(4) Uani 1 1 d . . . . .
H23A H 0.467250 0.486495 0.148400 0.108 Uiso 1 1 calc GR . . . .
H23B H 0.514828 0.507814 0.162089 0.108 Uiso 1 1 calc GR . . . .
H23C H 0.469333 0.535136 0.171536 0.108 Uiso 1 1 calc GR . . . .
C22 C 0.4967(4) 0.4358(4) 0.2152(6) 0.096(6) Uani 1 1 d . . . . .
H22A H 0.494569 0.422361 0.245328 0.143 Uiso 1 1 calc GR . . . .
H22B H 0.528196 0.435707 0.205371 0.143 Uiso 1 1 calc GR . . . .
H22C H 0.478508 0.418150 0.194047 0.143 Uiso 1 1 calc GR . . . .
C1 C 0.4475(5) 0.5431(4) 0.3747(4) 0.072(4) Uani 1 1 d . . . . .
C24 C 0.5056(4) 0.5106(6) 0.2505(6) 0.092(5) Uani 1 1 d . . . . .
H24A H 0.490795 0.539809 0.254850 0.138 Uiso 1 1 calc GR . . . .
H24B H 0.536325 0.515397 0.239470 0.138 Uiso 1 1 calc GR . . . .
H24C H 0.506616 0.494429 0.279259 0.138 Uiso 1 1 calc GR . . . .
C18 C 0.3695(7) 0.4134(5) 0.0724(5) 0.101(6) Uani 1 1 d . . . . .
H18A H 0.336942 0.413341 0.078112 0.151 Uiso 1 1 calc GR . . . .
H18B H 0.375703 0.397818 0.044022 0.151 Uiso 1 1 calc GR . . . .
H18C H 0.380248 0.444528 0.070536 0.151 Uiso 1 1 calc GR . . . .
C7 C 0.2892(6) 0.5724(4) 0.3654(4) 0.084(5) Uani 1 1 d . . . . .
H7A H 0.267075 0.548057 0.363444 0.125 Uiso 1 1 calc GR . . . .
H7B H 0.276594 0.597425 0.382878 0.125 Uiso 1 1 calc GR . . . .
H7C H 0.316550 0.561343 0.380212 0.125 Uiso 1 1 calc GR . . . .
C12 C 0.1597(4) 0.4815(4) 0.1986(5) 0.078(4) Uani 1 1 d . . . . .
H12A H 0.175905 0.483681 0.169870 0.117 Uiso 1 1 calc GR . . . .
H12B H 0.127526 0.486628 0.193456 0.117 Uiso 1 1 calc GR . . . .
H12C H 0.164186 0.451449 0.211454 0.117 Uiso 1 1 calc GR . . . .
C19 C 0.3747(6) 0.3419(4) 0.1143(5) 0.097(6) Uani 1 1 d . . . . .
H19A H 0.387062 0.327394 0.141267 0.146 Uiso 1 1 calc GR . . . .
H19B H 0.383223 0.324577 0.087575 0.146 Uiso 1 1 calc GR . . . .
H19C H 0.341794 0.343167 0.116619 0.146 Uiso 1 1 calc GR . . . .
C11 C 0.1760(5) 0.5630(5) 0.2062(6) 0.097(6) Uani 1 1 d . . . . .
H11A H 0.189404 0.585548 0.226257 0.145 Uiso 1 1 calc GR . . . .
H11B H 0.144729 0.571329 0.199660 0.145 Uiso 1 1 calc GR . . . .
H11C H 0.193168 0.561678 0.178075 0.145 Uiso 1 1 calc GR . . . .
C4 C 0.4730(6) 0.5026(5) 0.3889(6) 0.106(6) Uani 1 1 d . . . . .
H4A H 0.451959 0.477790 0.394384 0.158 Uiso 1 1 calc GR . . . .
H4B H 0.489680 0.509283 0.416539 0.158 Uiso 1 1 calc GR . . . .
H4C H 0.494150 0.494033 0.365032 0.158 Uiso 1 1 calc GR . . . .
C3 C 0.4780(6) 0.5812(6) 0.3619(7) 0.116(7) Uani 1 1 d . . . . .
H3A H 0.493980 0.573555 0.334035 0.174 Uiso 1 1 calc GR . . . .
H3B H 0.499825 0.586347 0.386070 0.174 Uiso 1 1 calc GR . . . .
H3C H 0.460075 0.608492 0.357172 0.174 Uiso 1 1 calc GR . . . .
C2 C 0.4153(7) 0.5586(6) 0.4127(5) 0.117(7) Uani 1 1 d . . . . .
H2A H 0.398039 0.584833 0.402560 0.175 Uiso 1 1 calc GR . . . .
H2B H 0.432866 0.566618 0.439449 0.175 Uiso 1 1 calc GR . . . .
H2C H 0.394511 0.534014 0.420180 0.175 Uiso 1 1 calc GR . . . .
C10 C 0.1509(5) 0.5149(9) 0.2730(6) 0.152(11) Uani 1 1 d . . . . .
H10A H 0.159568 0.488368 0.290699 0.228 Uiso 1 1 calc GR . . . .
H10B H 0.118616 0.513546 0.266317 0.228 Uiso 1 1 calc GR . . . .
H10C H 0.157461 0.542228 0.290273 0.228 Uiso 1 1 calc GR . . . .
C20 C 0.4422(6) 0.3903(7) 0.1011(7) 0.141(10) Uani 1 1 d . . . . .
H20A H 0.453175 0.421421 0.102628 0.212 Uiso 1 1 calc GR . . . .
H20B H 0.447841 0.378137 0.070950 0.212 Uiso 1 1 calc GR . . . .
H20C H 0.458055 0.371971 0.123516 0.212 Uiso 1 1 calc GR . . . .


_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
U1 O2 1.886(6) . ?
U1 O8 2.287(6) . ?
U1 O4 2.287(6) . ?
U1 O9 2.425(6) . ?
U1 O1 1.792(6) . ?
U1 O3 2.081(7) . ?
Yb1 O6 2.209(6) . ?
Yb1 O2 2.462(6) . ?
Yb1 O11 2.185(6) 5 ?
Yb1 O4 2.295(6) . ?
Yb1 O9 2.387(5) . ?
Yb1 O5 2.017(6) . ?
Yb2 O6 2.223(6) . ?
Yb2 O2 2.432(6) . ?
Yb2 O8 2.288(7) . ?
Yb2 O10 2.186(6) . ?
Yb2 O9 2.383(5) . ?
Yb2 O7 1.995(6) . ?
O6 C13 1.448(10) . ?
O11 C29 1.241(11) . ?
O8 C21 1.459(11) . ?
O10 C29 1.259(11) . ?
O4 C5 1.451(11) . ?
O9 C25 1.479(9) . ?
O7 C17 1.421(11) . ?
O5 C9 1.447(11) . ?
O3 C1 1.424(12) . ?
C27 C25 1.522(14) . ?
C25 C26 1.512(12) . ?
C25 C28 1.524(13) . ?
C16 C13 1.532(13) . ?
C29 C30 1.491(14) . ?
C13 C14 1.521(13) . ?
C13 C15 1.518(12) . ?
C21 C23 1.517(15) . ?
C21 C22 1.503(15) . ?
C21 C24 1.504(18) . ?
C5 C8 1.523(14) . ?
C5 C6 1.535(17) . ?
C5 C7 1.486(16) . ?
C9 C12 1.465(17) . ?
C9 C11 1.574(18) . ?
C9 C10 1.499(18) . ?
C17 C18 1.511(19) . ?
C17 C19 1.520(16) . ?
C17 C20 1.478(19) . ?
C1 C4 1.482(19) . ?
C1 C3 1.495(19) . ?
C1 C2 1.55(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
O2 U1 O8 78.1(2) . . ?
O2 U1 O4 79.9(2) . . ?
O2 U1 O9 70.3(2) . . ?
O2 U1 O3 93.1(3) . . ?
O8 U1 O9 75.0(2) . . ?
O4 U1 O8 146.7(2) . . ?
O4 U1 O9 74.2(2) . . ?
O1 U1 O2 171.5(3) . . ?
O1 U1 O8 98.1(3) . . ?
O1 U1 O4 100.0(3) . . ?
O1 U1 O9 101.4(3) . . ?
O1 U1 O3 95.3(3) . . ?
O3 U1 O8 105.9(3) . . ?
O3 U1 O4 100.0(3) . . ?
O3 U1 O9 163.1(2) . . ?
O6 Yb1 O2 73.8(2) . . ?
O6 Yb1 O4 139.8(2) . . ?
O6 Yb1 O9 75.1(2) . . ?
O11 Yb1 O6 96.3(2) 5 . ?
O11 Yb1 O2 84.0(2) 5 . ?
O11 Yb1 O4 94.5(2) 5 . ?
O11 Yb1 O9 146.6(2) 5 . ?
O4 Yb1 O2 69.0(2) . . ?
O4 Yb1 O9 74.7(2) . . ?
O9 Yb1 O2 62.64(18) . . ?
O5 Yb1 O6 107.1(2) . . ?
O5 Yb1 O2 171.6(2) . . ?
O5 Yb1 O11 104.1(2) . 5 ?
O5 Yb1 O4 107.5(2) . . ?
O5 Yb1 O9 109.3(2) . . ?
O6 Yb2 O2 74.2(2) . . ?
O6 Yb2 O8 139.8(2) . . ?
O6 Yb2 O9 74.92(19) . . ?
O8 Yb2 O2 68.2(2) . . ?
O8 Yb2 O9 75.8(2) . . ?
O10 Yb2 O6 100.6(2) . . ?
O10 Yb2 O2 87.4(2) . . ?
O10 Yb2 O8 91.5(2) . . ?
O10 Yb2 O9 150.4(2) . . ?
O9 Yb2 O2 63.15(18) . . ?
O7 Yb2 O6 108.5(3) . . ?
O7 Yb2 O2 170.3(2) . . ?
O7 Yb2 O8 106.5(3) . . ?
O7 Yb2 O10 101.1(3) . . ?
O7 Yb2 O9 108.1(2) . . ?
Yb1 O6 Yb2 102.4(2) . . ?
C13 O6 Yb1 128.8(5) . . ?
C13 O6 Yb2 128.7(5) . . ?
U1 O2 Yb1 100.4(2) . . ?
U1 O2 Yb2 101.2(2) . . ?
Yb2 O2 Yb1 89.82(18) . . ?
C29 O11 Yb1 151.5(6) . 9 ?
U1 O8 Yb2 94.3(2) . . ?
C21 O8 U1 132.2(6) . . ?
C21 O8 Yb2 133.4(6) . . ?
C29 O10 Yb2 153.1(6) . . ?
U1 O4 Yb1 94.3(2) . . ?
C5 O4 U1 133.9(6) . . ?
C5 O4 Yb1 131.5(5) . . ?
Yb1 O9 U1 88.58(18) . . ?
Yb2 O9 U1 88.43(18) . . ?
Yb2 O9 Yb1 92.82(18) . . ?
C25 O9 U1 129.3(5) . . ?
C25 O9 Yb1 121.1(5) . . ?
C25 O9 Yb2 125.5(5) . . ?
C17 O7 Yb2 167.4(6) . . ?
C9 O5 Yb1 170.5(6) . . ?
C1 O3 U1 165.4(7) . . ?
O9 C25 C27 107.3(7) . . ?
O9 C25 C26 109.0(7) . . ?
O9 C25 C28 107.5(7) . . ?
C27 C25 C28 110.4(8) . . ?
C26 C25 C27 111.9(8) . . ?
C26 C25 C28 110.5(8) . . ?
O11 C29 O10 122.4(9) . . ?
O11 C29 C30 119.1(8) . . ?
O10 C29 C30 118.4(9) . . ?
O6 C13 C16 108.4(7) . . ?
O6 C13 C14 109.9(7) . . ?
O6 C13 C15 108.5(7) . . ?
C14 C13 C16 108.7(8) . . ?
C15 C13 C16 111.3(8) . . ?
C15 C13 C14 110.0(8) . . ?
O8 C21 C23 109.8(8) . . ?
O8 C21 C22 107.3(8) . . ?
O8 C21 C24 108.8(9) . . ?
C22 C21 C23 110.6(10) . . ?
C22 C21 C24 110.6(12) . . ?
C24 C21 C23 109.7(11) . . ?
O4 C5 C8 108.8(8) . . ?
O4 C5 C6 109.9(9) . . ?
O4 C5 C7 108.5(9) . . ?
C8 C5 C6 108.5(10) . . ?
C7 C5 C8 110.2(10) . . ?
C7 C5 C6 110.9(11) . . ?
O5 C9 C12 110.6(9) . . ?
O5 C9 C11 106.8(9) . . ?
O5 C9 C10 107.2(10) . . ?
C12 C9 C11 109.2(10) . . ?
C12 C9 C10 110.5(13) . . ?
C10 C9 C11 112.5(14) . . ?
O7 C17 C18 107.7(9) . . ?
O7 C17 C19 109.0(9) . . ?
O7 C17 C20 110.3(10) . . ?
C18 C17 C19 108.7(12) . . ?
C20 C17 C18 108.2(14) . . ?
C20 C17 C19 112.8(13) . . ?
O3 C1 C4 107.9(10) . . ?
O3 C1 C3 108.7(11) . . ?
O3 C1 C2 108.1(12) . . ?
C4 C1 C3 112.1(14) . . ?
C4 C1 C2 110.3(13) . . ?
C3 C1 C2 109.6(14) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 1 1.188
0 0 2 1.372
1 0 2 1.534
1 1 2 1.680
7 1 13 10.203

_platon_squeeze_details          
;
TITL mo_dg089neP a -33a     R = 0.04
CELL   29.6894   29.6894   29.6894     90.00     90.00     90.00
SPGR Pa-3
# Solvent Accessible Volume =      4009
# Electrons Found in S.A.V. =       591
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.898 0.455 0.278 !       3.36 eA-3
Q102 0.809 0.491 0.229 !       3.28 eA-3
Q103 0.082 0.033 0.282 !       2.53 eA-3
C104 0.469 0.497 0.032 !       2.36 eA-3
Q105 0.514 0.765 0.217 !       2.30 eA-3
Q106 0.029 0.270 0.118 !       1.88 eA-3
Q107 0.872 0.432 0.282 !       1.81 eA-3
C108 0.456 0.017 0.490 !       1.50 eA-3
C109 0.455 0.545 0.045 !       1.45 eA-3
Q110 0.429 0.191 0.306 !       1.44 eA-3
C111 0.190 0.217 0.259 !       1.40 eA-3
C112 0.287 0.712 0.222 !       1.11 eA-3
Q113 0.350 0.666 0.661 !       1.02 eA-3
Q114 0.756 0.370 0.210 !       1.00 eA-3
C115 0.765 0.758 0.778 !       0.99 eA-3
Q116 0.743 0.722 0.237 !       0.98 eA-3
C117 0.490 0.564 0.052 !       0.98 eA-3
Q118 0.342 0.601 0.057 !       0.98 eA-3
Q119 0.927 0.697 0.276 !       0.97 eA-3
Q120 0.740 0.680 0.657 !       0.97 eA-3
C121 0.732 0.188 0.260 !       0.94 eA-3
Q122 0.225 0.111 0.261 !       0.94 eA-3
Q123 0.796 0.590 0.271 !       0.94 eA-3
Q124 0.258 0.701 0.367 !       0.92 eA-3
Q125 0.452 0.552 0.943 !       0.92 eA-3
Q126 0.761 0.303 0.165 !       0.91 eA-3
Q127 0.336 0.905 0.706 !       0.91 eA-3
Q128 0.445 0.623 0.131 !       0.91 eA-3
Q129 0.131 0.829 0.406 !       0.91 eA-3
Q130 0.585 0.582 0.024 !       0.89 eA-3
Q131 0.562 0.404 0.001 !       0.88 eA-3
Q132 0.651 0.624 0.074 !       0.88 eA-3
Q133 0.883 0.323 0.937 !       0.87 eA-3
Q134 0.086 0.051 0.932 !       0.87 eA-3
Q135 0.347 0.382 0.076 !       0.87 eA-3
Q136 0.660 0.251 0.642 !       0.85 eA-3
Q137 0.750 0.789 0.582 !       0.85 eA-3
Q138 0.805 0.812 0.149 !       0.85 eA-3
Q139 0.140 0.292 0.159 !       0.84 eA-3
C140 0.486 0.438 0.937 !       0.84 eA-3
Q141 0.341 0.476 0.009 !       0.83 eA-3
Q142 0.206 0.802 0.253 !       0.82 eA-3
Q143 0.494 0.492 0.279 !       0.82 eA-3
Q144 0.811 0.783 0.296 !       0.81 eA-3
Q145 0.774 0.688 0.764 !       0.81 eA-3
Q146 0.430 0.101 0.458 !       0.80 eA-3
Q147 0.920 0.427 0.439 !       0.80 eA-3
Q148 0.420 0.789 0.680 !       0.80 eA-3
Q149 1.001 0.507 0.421 !       0.80 eA-3
Q150 0.571 0.172 0.995 !       0.79 eA-3
Q151 0.712 0.281 0.337 !       0.79 eA-3
Q152 0.286 0.827 0.194 !       0.78 eA-3
Q153 0.917 0.462 0.430 !       0.78 eA-3
Q154 0.226 0.733 0.200 !       0.78 eA-3
Q155 0.338 0.696 0.095 !       0.77 eA-3
Q156 0.054 0.415 0.562 !       0.77 eA-3
Q157 0.781 0.264 0.168 !       0.77 eA-3
Q158 0.477 0.502 0.409 !       0.77 eA-3
Q159 0.783 0.369 0.009 !       0.76 eA-3
Q160 0.268 0.315 0.209 !       0.76 eA-3
Q161 0.913 0.898 0.489 !       0.76 eA-3
Q162 0.273 0.202 0.238 !       0.76 eA-3
Q163 0.022 0.073 0.963 !       0.75 eA-3
Q164 0.304 0.253 0.133 !       0.75 eA-3
Q165 0.985 0.403 0.876 !       0.75 eA-3
Q166 0.361 0.967 0.481 !       0.74 eA-3
Q167 0.401 0.673 0.735 !       0.74 eA-3
Q168 0.067 0.392 0.434 !       0.74 eA-3
Q169 0.210 0.600 0.660 !       0.74 eA-3
Q170 0.710 0.603 0.847 !       0.73 eA-3
Q171 0.398 0.633 0.738 !       0.73 eA-3
Q172 0.693 0.178 0.177 !       0.73 eA-3
Q173 0.990 0.094 0.079 !       0.73 eA-3
Q174 0.460 0.436 0.975 !       0.73 eA-3
Q175 0.128 0.897 0.048 !       0.73 eA-3
Q176 0.047 0.892 0.929 !       0.73 eA-3
Q177 0.797 0.654 0.250 !       0.73 eA-3
Q178 0.883 0.513 0.366 !       0.72 eA-3
Q179 0.502 0.144 0.016 !       0.72 eA-3
Q180 0.873 0.246 0.194 !       0.72 eA-3
Q181 0.673 0.830 0.288 !       0.72 eA-3
C182 0.474 0.963 0.578 !       0.72 eA-3
Q183 0.546 0.920 0.460 !       0.72 eA-3
Q184 0.762 0.547 0.134 !       0.71 eA-3
Q185 0.381 0.542 0.311 !       0.71 eA-3
Q186 0.648 0.900 0.273 !       0.71 eA-3
Q187 0.348 0.758 0.744 !       0.70 eA-3
Q188 0.070 0.531 0.053 !       0.70 eA-3
Q189 0.736 0.729 0.154 !       0.70 eA-3
Q190 0.763 0.235 0.348 !       0.70 eA-3
Q191 0.172 0.218 0.350 !       0.70 eA-3
Q192 0.968 0.460 0.369 !       0.70 eA-3
Q193 0.530 0.749 0.078 !       0.70 eA-3
Q194 0.408 0.445 0.027 !       0.70 eA-3
Q195 0.096 0.453 0.458 !       0.70 eA-3
Q196 0.604 0.490 0.329 !       0.69 eA-3
Q197 0.157 0.624 0.130 !       0.69 eA-3
Q198 0.395 0.008 0.435 !       0.69 eA-3
Q199 0.563 0.604 0.995 !       0.69 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 224 88 ' '
2 0.500 0.000 0.000 31 4 ' '
3 0.431 0.056 0.186 67 -4 ' '
4 0.931 0.056 0.314 68 -4 ' '
5 0.500 0.000 0.500 224 88 ' '
6 1.000 0.000 0.500 31 4 ' '
7 0.069 -0.056 0.686 68 -4 ' '
8 0.569 -0.056 0.814 68 -4 ' '
9 0.686 0.069 -0.056 68 -4 ' '
10 0.186 0.069 0.556 68 -4 ' '
11 0.920 0.080 0.580 10 0 ' '
12 0.420 0.080 0.920 10 0 ' '
13 0.838 0.162 0.662 27 3 ' '
14 0.337 0.162 0.838 27 3 ' '
15 0.556 0.186 0.069 68 -4 ' '
16 0.220 0.220 0.220 134 24 ' '
17 0.720 0.220 0.280 135 24 ' '
18 1.056 0.186 0.431 67 -4 ' '
19 0.220 0.280 0.720 134 24 ' '
20 0.720 0.280 0.780 134 25 ' '
21 0.556 0.314 0.569 68 -4 ' '
22 0.056 0.314 0.931 68 -4 ' '
23 0.838 0.337 0.162 27 3 ' '
24 0.338 0.337 0.338 28 4 ' '
25 0.431 0.444 0.686 67 -4 ' '
26 0.931 0.444 0.814 68 -4 ' '
27 0.186 0.431 0.056 67 -4 ' '
28 0.686 0.431 0.444 67 -4 ' '
29 0.500 0.500 0.000 224 88 ' '
30 0.920 0.420 0.080 10 0 ' '
31 0.420 0.420 0.420 10 0 ' '
32 0.000 0.500 0.500 224 88 ' '
33 0.069 0.556 0.186 68 -4 ' '
34 0.569 0.556 0.314 68 -4 ' '
35 0.500 0.500 0.500 31 4 ' '
36 1.000 0.500 1.000 31 4 ' '
37 0.814 0.569 -0.056 68 -4 ' '
38 0.314 0.569 0.556 68 -4 ' '
39 0.580 0.580 0.580 10 0 ' '
40 0.080 0.580 0.920 10 0 ' '
41 0.662 0.662 0.662 26 3 ' '
42 0.162 0.662 0.837 27 3 ' '
43 0.944 0.686 0.069 68 -4 ' '
44 0.280 0.720 0.220 134 24 ' '
45 0.780 0.720 0.280 134 25 ' '
46 0.444 0.686 0.431 67 -4 ' '
47 0.280 0.780 0.720 134 25 ' '
48 0.780 0.780 0.780 134 25 ' '
49 0.944 0.814 0.569 68 -4 ' '
50 0.444 0.814 0.931 68 -4 ' '
51 0.662 0.837 0.162 27 3 ' '
52 0.162 0.837 0.338 27 3 ' '
53 0.314 0.931 0.056 68 -4 ' '
54 0.814 0.931 0.444 68 -4 ' '
55 0.580 0.920 0.080 10 0 ' '
56 0.080 0.920 0.420 10 0 ' '

_platon_squeeze_void_probe_radius 1.20


_olex2_submission_special_instructions 'No special instructions were received'






####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dg059_a_210512_2
_database_code_depnum_ccdc_archive 'CCDC 2110473'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H80 Gd2 O11 U'
_chemical_formula_sum            'C36 H80 Gd2 O11 U'
_chemical_formula_weight         1241.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Gd Gd -0.1653 3.9035 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.5453(16)
_cell_length_b                   16.8302(17)
_cell_length_c                   19.905(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.193(4)
_cell_angle_gamma                90
_cell_volume                     4865.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.061
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1568 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.4792.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1695
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.049
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5551
_reflns_number_total             8902
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.511
_refine_diff_density_min         -2.042
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     454
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+49.6391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O1)
Uanis(C10) = Uanis(C9)
Uanis(C5) = Uanis(C1)
Uanis(C7) = Uanis(C2)
Uanis(C6) = Uanis(C3)
Uanis(C33) = Uanis(C36)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.18662(4) 0.63726(3) 0.21863(3) 0.01199(14) Uani 1 1 d . . . . .
Gd1 Gd 0.21844(5) 0.51226(4) 0.35225(4) 0.01177(17) Uani 1 1 d . . . . .
Gd2 Gd 0.35244(5) 0.48930(4) 0.20172(4) 0.01328(18) Uani 1 1 d . . . . .
O1 O 0.1983(7) 0.7431(5) 0.2185(5) 0.0186(15) Uani 1 1 d . . . . .
O2 O 0.1847(7) 0.5265(5) 0.2257(5) 0.0186(15) Uani 1 1 d . . . . .
O3 O 0.0663(7) 0.6376(6) 0.1541(5) 0.025(2) Uani 1 1 d . . . . .
O4 O 0.1239(6) 0.6228(6) 0.3214(5) 0.017(2) Uani 1 1 d . . . . .
O5 O 0.2964(7) 0.6106(6) 0.1484(5) 0.019(2) Uani 1 1 d . . . . .
O6 O 0.3131(7) 0.6002(5) 0.2955(5) 0.017(2) Uani 1 1 d . . . . .
O7 O 0.2493(6) 0.5072(6) 0.4548(5) 0.020(2) Uani 1 1 d . . . . .
O8 O 0.3110(7) 0.4244(6) 0.3012(5) 0.016(2) Uani 1 1 d . . . . .
O9 O 0.4974(6) 0.4947(6) 0.2112(5) 0.015(2) Uani 1 1 d . . . . .
O10 O 0.3207(7) 0.4078(6) 0.1249(5) 0.023(2) Uani 1 1 d . . . . .
O11 O 0.0805(7) 0.4326(6) 0.3452(5) 0.023(2) Uani 1 1 d . . . . .
C1 C -0.0019(11) 0.5990(10) 0.1121(9) 0.030(2) Uani 1 1 d . . . . .
C2 C -0.0904(13) 0.5953(13) 0.1489(11) 0.063(4) Uani 1 1 d . . . . .
H2A H -0.081850 0.560133 0.187952 0.095 Uiso 1 1 calc R U . . .
H2B H -0.140120 0.574757 0.118471 0.095 Uiso 1 1 calc R U . . .
H2C H -0.106422 0.648745 0.163955 0.095 Uiso 1 1 calc R U . . .
C3 C -0.0144(14) 0.6478(12) 0.0480(9) 0.051(3) Uani 1 1 d . . . . .
H3A H -0.035465 0.701338 0.058980 0.076 Uiso 1 1 calc R U . . .
H3B H -0.060187 0.622254 0.017141 0.076 Uiso 1 1 calc R U . . .
H3C H 0.044478 0.651385 0.026484 0.076 Uiso 1 1 calc R U . . .
C4 C 0.0307(12) 0.5161(10) 0.0941(8) 0.034(4) Uani 1 1 d . . . . .
H4A H 0.081324 0.520384 0.063759 0.051 Uiso 1 1 calc R U . . .
H4B H -0.020355 0.486609 0.071662 0.051 Uiso 1 1 calc R U . . .
H4C H 0.052178 0.488049 0.135129 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0561(11) 0.6680(10) 0.3559(9) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.0949(14) 0.7429(11) 0.3793(10) 0.051(3) Uani 1 1 d . . . . .
H6A H 0.145952 0.732838 0.412441 0.076 Uiso 1 1 calc R U . . .
H6B H 0.047405 0.774232 0.400106 0.076 Uiso 1 1 calc R U . . .
H6C H 0.117746 0.772308 0.341102 0.076 Uiso 1 1 calc R U . . .
C7 C 0.0380(14) 0.6272(13) 0.4188(11) 0.063(4) Uani 1 1 d . . . . .
H7A H 0.020030 0.572083 0.409122 0.095 Uiso 1 1 calc R U . . .
H7B H -0.011956 0.654392 0.440622 0.095 Uiso 1 1 calc R U . . .
H7C H 0.093731 0.627872 0.448828 0.095 Uiso 1 1 calc R U . . .
C8 C -0.0221(16) 0.6770(19) 0.3157(12) 0.122(11) Uani 1 1 d . . . . .
H8A H -0.006013 0.694250 0.270838 0.183 Uiso 1 1 calc R U . . .
H8B H -0.061685 0.716956 0.335247 0.183 Uiso 1 1 calc R U . . .
H8C H -0.054963 0.626164 0.312140 0.183 Uiso 1 1 calc R U . . .
C9 C 0.3295(12) 0.6478(10) 0.0882(7) 0.027(3) Uani 1 1 d . . . . .
C10 C 0.3606(12) 0.7297(9) 0.1024(8) 0.027(3) Uani 1 1 d . . . . .
H10A H 0.309399 0.760940 0.118541 0.041 Uiso 1 1 calc R U . . .
H10B H 0.381752 0.753791 0.061147 0.041 Uiso 1 1 calc R U . . .
H10C H 0.411334 0.728967 0.136900 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2537(12) 0.6466(11) 0.0348(8) 0.041(4) Uani 1 1 d . . . . .
H11A H 0.241771 0.591661 0.020470 0.061 Uiso 1 1 calc R U . . .
H11B H 0.271648 0.678100 -0.003753 0.061 Uiso 1 1 calc R U . . .
H11C H 0.197896 0.669175 0.052504 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4095(13) 0.5977(10) 0.0664(9) 0.042(5) Uani 1 1 d . . . . .
H12A H 0.455449 0.592347 0.104014 0.063 Uiso 1 1 calc R U . . .
H12B H 0.437673 0.623606 0.028476 0.063 Uiso 1 1 calc R U . . .
H12C H 0.387042 0.545005 0.052540 0.063 Uiso 1 1 calc R U . . .
C13 C 0.3793(11) 0.6480(8) 0.3284(8) 0.023(3) Uani 1 1 d . . . . .
C14 C 0.3405(12) 0.7006(9) 0.3810(8) 0.029(4) Uani 1 1 d . . . . .
H14A H 0.294396 0.736283 0.359617 0.044 Uiso 1 1 calc R U . . .
H14B H 0.390285 0.732043 0.402973 0.044 Uiso 1 1 calc R U . . .
H14C H 0.311722 0.667698 0.414555 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4315(11) 0.6986(9) 0.2783(8) 0.028(4) Uani 1 1 d . . . . .
H15A H 0.466570 0.663610 0.249797 0.043 Uiso 1 1 calc R U . . .
H15B H 0.473829 0.734700 0.303223 0.043 Uiso 1 1 calc R U . . .
H15C H 0.387338 0.729564 0.250075 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4518(10) 0.5912(9) 0.3640(8) 0.022(3) Uani 1 1 d . . . . .
H16A H 0.421514 0.557840 0.396544 0.033 Uiso 1 1 calc R U . . .
H16B H 0.500184 0.622831 0.387509 0.033 Uiso 1 1 calc R U . . .
H16C H 0.479119 0.557429 0.330351 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2757(10) 0.5039(10) 0.5250(7) 0.026(3) Uani 1 1 d . . . . .
C18 C 0.3751(13) 0.5268(16) 0.5338(10) 0.069(7) Uani 1 1 d . . . . .
H18A H 0.411908 0.491553 0.506801 0.104 Uiso 1 1 calc R U . . .
H18B H 0.395714 0.522112 0.581354 0.104 Uiso 1 1 calc R U . . .
H18C H 0.382741 0.581870 0.519008 0.104 Uiso 1 1 calc R U . . .
C19 C 0.2238(16) 0.5672(15) 0.5591(10) 0.077(8) Uani 1 1 d . . . . .
H19A H 0.231161 0.617807 0.535622 0.115 Uiso 1 1 calc R U . . .
H19B H 0.247812 0.572356 0.605867 0.115 Uiso 1 1 calc R U . . .
H19C H 0.158430 0.553036 0.558134 0.115 Uiso 1 1 calc R U . . .
C20 C 0.2597(19) 0.4255(14) 0.5513(11) 0.086(8) Uani 1 1 d . . . . .
H20A H 0.199713 0.424212 0.571427 0.129 Uiso 1 1 calc R U . . .
H20B H 0.308224 0.412430 0.585681 0.129 Uiso 1 1 calc R U . . .
H20C H 0.260252 0.386567 0.514731 0.129 Uiso 1 1 calc R U . . .
C21 C 0.3371(11) 0.3486(9) 0.3270(9) 0.027(3) Uani 1 1 d . . . . .
C22 C 0.4236(14) 0.3670(13) 0.3764(10) 0.062(6) Uani 1 1 d . . . . .
H22A H 0.473033 0.389499 0.350860 0.092 Uiso 1 1 calc R U . . .
H22B H 0.445097 0.317725 0.398360 0.092 Uiso 1 1 calc R U . . .
H22C H 0.406232 0.405166 0.410696 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3770(14) 0.3053(10) 0.2720(10) 0.050(5) Uani 1 1 d . . . . .
H23A H 0.328657 0.293177 0.237195 0.075 Uiso 1 1 calc R U . . .
H23B H 0.404514 0.255659 0.289217 0.075 Uiso 1 1 calc R U . . .
H23C H 0.424552 0.338007 0.252586 0.075 Uiso 1 1 calc R U . . .
C24 C 0.2660(12) 0.3086(10) 0.3608(10) 0.049(6) Uani 1 1 d . . . . .
H24A H 0.242378 0.343775 0.395121 0.073 Uiso 1 1 calc R U . . .
H24B H 0.291107 0.260297 0.382338 0.073 Uiso 1 1 calc R U . . .
H24C H 0.215789 0.294367 0.328141 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5920(10) 0.4870(10) 0.2012(7) 0.021(3) Uani 1 1 d . . . . .
C26 C 0.6370(10) 0.5688(10) 0.2012(8) 0.028(4) Uani 1 1 d . . . . .
H26A H 0.607422 0.601276 0.165256 0.042 Uiso 1 1 calc R U . . .
H26B H 0.702632 0.563083 0.193537 0.042 Uiso 1 1 calc R U . . .
H26C H 0.629780 0.594597 0.244690 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6005(11) 0.4426(10) 0.1354(8) 0.030(4) Uani 1 1 d . . . . .
H27A H 0.572894 0.389725 0.138829 0.046 Uiso 1 1 calc R U . . .
H27B H 0.665704 0.437165 0.126183 0.046 Uiso 1 1 calc R U . . .
H27C H 0.568439 0.472189 0.098751 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6354(11) 0.4353(11) 0.2571(9) 0.034(4) Uani 1 1 d . . . . .
H28A H 0.622982 0.458477 0.300816 0.051 Uiso 1 1 calc R U . . .
H28B H 0.702058 0.432455 0.252544 0.051 Uiso 1 1 calc R U . . .
H28C H 0.609088 0.381764 0.253838 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2948(10) 0.3488(10) 0.0742(8) 0.025(3) Uani 1 1 d . . . . .
C30 C 0.2129(11) 0.3074(11) 0.0915(9) 0.036(4) Uani 1 1 d . . . . .
H30A H 0.223189 0.282579 0.135776 0.054 Uiso 1 1 calc R U . . .
H30B H 0.197889 0.266317 0.057713 0.054 Uiso 1 1 calc R U . . .
H30C H 0.161651 0.345125 0.092635 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2840(12) 0.3958(9) 0.0069(8) 0.032(4) Uani 1 1 d . . . . .
H31A H 0.240221 0.439436 0.011578 0.048 Uiso 1 1 calc R U . . .
H31B H 0.261094 0.360122 -0.029224 0.048 Uiso 1 1 calc R U . . .
H31C H 0.343865 0.417426 -0.004189 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3799(11) 0.2948(9) 0.0703(9) 0.029(4) Uani 1 1 d . . . . .
H32A H 0.431479 0.325875 0.054640 0.044 Uiso 1 1 calc R U . . .
H32B H 0.365693 0.251213 0.038741 0.044 Uiso 1 1 calc R U . . .
H32C H 0.396502 0.272980 0.114962 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0375(11) 0.3892(9) 0.3983(8) 0.026(3) Uani 1 1 d . . . . .
H33A H 0.011576 0.426225 0.430986 0.031 Uiso 1 1 calc R U . . .
H33B H 0.082489 0.353843 0.422574 0.031 Uiso 1 1 calc R U . . .
C34 C -0.0379(12) 0.3414(10) 0.3621(8) 0.032(4) Uani 1 1 d . . . . .
H34A H -0.089904 0.331817 0.391103 0.039 Uiso 1 1 calc R U . . .
H34B H -0.014557 0.289914 0.346144 0.039 Uiso 1 1 calc R U . . .
C35 C -0.0656(11) 0.3959(10) 0.3039(9) 0.031(4) Uani 1 1 d . . . . .
H35A H -0.098253 0.366111 0.266916 0.037 Uiso 1 1 calc R U . . .
H35B H -0.105759 0.439348 0.318511 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0252(11) 0.4281(10) 0.2821(8) 0.026(3) Uani 1 1 d . . . . .
H36A H 0.053273 0.391754 0.249917 0.031 Uiso 1 1 calc R U . . .
H36B H 0.017342 0.481213 0.261158 0.031 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
U1 O1 1.790(9) . ?
U1 O2 1.870(9) . ?
U1 O3 2.113(11) . ?
U1 O4 2.299(9) . ?
U1 O5 2.226(9) . ?
U1 O6 2.408(10) . ?
Gd1 O2 2.550(10) . ?
Gd1 O4 2.375(9) . ?
Gd1 O6 2.353(9) . ?
Gd1 O7 2.068(10) . ?
Gd1 O8 2.276(9) . ?
Gd1 O11 2.411(10) . ?
Gd2 O2 2.588(10) . ?
Gd2 O5 2.421(10) . ?
Gd2 O6 2.724(9) . ?
Gd2 O8 2.369(9) . ?
Gd2 O9 2.108(9) . ?
Gd2 O10 2.087(11) . ?
O3 C1 1.418(19) . ?
O4 C5 1.447(17) . ?
O5 C9 1.457(16) . ?
O6 C13 1.389(17) . ?
O7 C17 1.430(17) . ?
O8 C21 1.420(17) . ?
O9 C25 1.408(15) . ?
O10 C29 1.450(18) . ?
O11 C33 1.455(16) . ?
O11 C36 1.456(19) . ?
C1 C2 1.52(2) . ?
C1 C3 1.52(2) . ?
C1 C4 1.52(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.45(2) . ?
C5 C7 1.47(2) . ?
C5 C8 1.36(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.47(2) . ?
C9 C11 1.49(2) . ?
C9 C12 1.52(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 C14 1.50(2) . ?
C13 C15 1.543(19) . ?
C13 C16 1.56(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.50(2) . ?
C17 C19 1.49(2) . ?
C17 C20 1.44(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.58(2) . ?
C21 C23 1.46(2) . ?
C21 C24 1.43(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 1.52(2) . ?
C25 C27 1.52(2) . ?
C25 C28 1.52(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.438(19) . ?
C29 C31 1.56(2) . ?
C29 C32 1.54(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.51(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.51(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.51(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 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
O1 U1 O2 173.9(5) . . ?
O1 U1 O3 94.2(4) . . ?
O1 U1 O4 98.5(4) . . ?
O1 U1 O5 97.4(4) . . ?
O1 U1 O6 100.9(4) . . ?
O2 U1 O3 91.9(4) . . ?
O2 U1 O4 79.6(4) . . ?
O2 U1 O5 82.0(4) . . ?
O2 U1 O6 73.0(4) . . ?
O3 U1 O4 100.7(4) . . ?
O3 U1 O5 102.6(4) . . ?
O3 U1 O6 164.7(4) . . ?
O4 U1 O6 74.6(3) . . ?
O5 U1 O4 150.7(3) . . ?
O5 U1 O6 78.3(3) . . ?
O4 Gd1 O2 66.1(3) . . ?
O4 Gd1 O11 87.3(3) . . ?
O6 Gd1 O2 63.4(3) . . ?
O6 Gd1 O4 74.3(3) . . ?
O6 Gd1 O11 146.0(4) . . ?
O7 Gd1 O2 176.7(3) . . ?
O7 Gd1 O4 112.2(3) . . ?
O7 Gd1 O6 113.6(4) . . ?
O7 Gd1 O8 108.2(4) . . ?
O7 Gd1 O11 99.7(4) . . ?
O8 Gd1 O2 72.9(3) . . ?
O8 Gd1 O4 137.9(3) . . ?
O8 Gd1 O6 79.5(3) . . ?
O8 Gd1 O11 97.1(3) . . ?
O11 Gd1 O2 83.2(3) . . ?
O2 Gd2 O6 58.1(3) . . ?
O5 Gd2 O2 65.1(3) . . ?
O5 Gd2 O6 69.2(3) . . ?
O8 Gd2 O2 70.8(3) . . ?
O8 Gd2 O5 131.3(3) . . ?
O8 Gd2 O6 70.7(3) . . ?
O9 Gd2 O2 157.1(3) . . ?
O9 Gd2 O5 108.3(3) . . ?
O9 Gd2 O6 99.0(3) . . ?
O9 Gd2 O8 104.2(3) . . ?
O10 Gd2 O2 97.0(3) . . ?
O10 Gd2 O5 100.2(4) . . ?
O10 Gd2 O6 155.0(3) . . ?
O10 Gd2 O8 104.7(4) . . ?
O10 Gd2 O9 105.9(4) . . ?
U1 O2 Gd1 99.5(4) . . ?
U1 O2 Gd2 102.1(4) . . ?
Gd1 O2 Gd2 91.6(3) . . ?
C1 O3 U1 152.3(10) . . ?
U1 O4 Gd1 93.4(3) . . ?
C5 O4 U1 132.9(9) . . ?
C5 O4 Gd1 133.5(9) . . ?
U1 O5 Gd2 97.5(3) . . ?
C9 O5 U1 135.3(9) . . ?
C9 O5 Gd2 127.2(8) . . ?
U1 O6 Gd2 85.6(3) . . ?
Gd1 O6 U1 91.2(3) . . ?
Gd1 O6 Gd2 92.8(3) . . ?
C13 O6 U1 129.4(9) . . ?
C13 O6 Gd1 123.1(9) . . ?
C13 O6 Gd2 123.5(8) . . ?
C17 O7 Gd1 176.9(9) . . ?
Gd1 O8 Gd2 105.0(4) . . ?
C21 O8 Gd1 125.1(8) . . ?
C21 O8 Gd2 129.9(8) . . ?
C25 O9 Gd2 164.6(9) . . ?
C29 O10 Gd2 176.5(9) . . ?
C33 O11 Gd1 128.9(9) . . ?
C33 O11 C36 111.2(11) . . ?
C36 O11 Gd1 119.8(8) . . ?
O3 C1 C2 108.6(15) . . ?
O3 C1 C3 107.0(14) . . ?
O3 C1 C4 110.0(14) . . ?
C2 C1 C3 111.2(16) . . ?
C2 C1 C4 111.2(15) . . ?
C3 C1 C4 108.7(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 110.3(14) . . ?
O4 C5 C7 108.7(14) . . ?
C6 C5 C7 102.6(16) . . ?
C8 C5 O4 110.4(15) . . ?
C8 C5 C6 113(2) . . ?
C8 C5 C7 112(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C10 110.9(12) . . ?
O5 C9 C11 108.4(13) . . ?
O5 C9 C12 106.9(12) . . ?
C10 C9 C11 110.9(14) . . ?
C10 C9 C12 110.0(15) . . ?
C11 C9 C12 109.7(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 C14 113.1(13) . . ?
O6 C13 C15 111.6(13) . . ?
O6 C13 C16 107.0(11) . . ?
C14 C13 C15 110.0(12) . . ?
C14 C13 C16 108.3(13) . . ?
C15 C13 C16 106.6(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 C18 108.1(13) . . ?
O7 C17 C19 107.6(13) . . ?
O7 C17 C20 110.4(15) . . ?
C19 C17 C18 105.8(18) . . ?
C20 C17 C18 111.6(18) . . ?
C20 C17 C19 113.1(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C22 103.6(13) . . ?
O8 C21 C23 106.6(13) . . ?
O8 C21 C24 114.0(13) . . ?
C23 C21 C22 103.2(15) . . ?
C24 C21 C22 111.7(16) . . ?
C24 C21 C23 116.4(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 C26 109.8(12) . . ?
O9 C25 C27 107.1(12) . . ?
O9 C25 C28 108.6(12) . . ?
C27 C25 C26 112.9(13) . . ?
C27 C25 C28 107.4(13) . . ?
C28 C25 C26 110.8(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C29 C31 105.1(12) . . ?
O10 C29 C32 105.2(12) . . ?
C30 C29 O10 110.6(13) . . ?
C30 C29 C31 113.9(14) . . ?
C30 C29 C32 113.9(14) . . ?
C32 C29 C31 107.4(12) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C33 H33A 110.9 . . ?
O11 C33 H33B 110.9 . . ?
O11 C33 C34 104.5(13) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C33 C34 H34A 111.5 . . ?
C33 C34 H34B 111.5 . . ?
C33 C34 C35 101.4(13) . . ?
H34A C34 H34B 109.3 . . ?
C35 C34 H34A 111.5 . . ?
C35 C34 H34B 111.5 . . ?
C34 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C36 C35 C34 103.7(14) . . ?
C36 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
O11 C36 C35 102.7(12) . . ?
O11 C36 H36A 111.2 . . ?
O11 C36 H36B 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C1 C2 106(2) . . . . ?
U1 O3 C1 C3 -133.9(18) . . . . ?
U1 O3 C1 C4 -16(3) . . . . ?
U1 O4 C5 C6 -72.3(18) . . . . ?
U1 O4 C5 C7 176.0(12) . . . . ?
U1 O4 C5 C8 53(2) . . . . ?
U1 O5 C9 C10 58.9(19) . . . . ?
U1 O5 C9 C11 -63.1(18) . . . . ?
U1 O5 C9 C12 178.8(11) . . . . ?
U1 O6 C13 C14 68.5(15) . . . . ?
U1 O6 C13 C15 -56.1(16) . . . . ?
U1 O6 C13 C16 -172.4(8) . . . . ?
Gd1 O4 C5 C6 102.8(16) . . . . ?
Gd1 O4 C5 C7 -9(2) . . . . ?
Gd1 O4 C5 C8 -131.7(19) . . . . ?
Gd1 O6 C13 C14 -56.1(16) . . . . ?
Gd1 O6 C13 C15 179.3(9) . . . . ?
Gd1 O6 C13 C16 63.0(14) . . . . ?
Gd1 O8 C21 C22 -84.9(13) . . . . ?
Gd1 O8 C21 C23 166.6(11) . . . . ?
Gd1 O8 C21 C24 37(2) . . . . ?
Gd1 O11 C33 C34 -172.0(9) . . . . ?
Gd1 O11 C36 C35 -163.1(9) . . . . ?
Gd2 O5 C9 C10 -122.2(12) . . . . ?
Gd2 O5 C9 C11 115.7(13) . . . . ?
Gd2 O5 C9 C12 -2.4(19) . . . . ?
Gd2 O6 C13 C14 -176.3(9) . . . . ?
Gd2 O6 C13 C15 59.1(15) . . . . ?
Gd2 O6 C13 C16 -57.2(14) . . . . ?
Gd2 O8 C21 C22 93.7(15) . . . . ?
Gd2 O8 C21 C23 -14.8(19) . . . . ?
Gd2 O8 C21 C24 -144.7(13) . . . . ?
Gd2 O9 C25 C26 124(3) . . . . ?
Gd2 O9 C25 C27 1(4) . . . . ?
Gd2 O9 C25 C28 -115(3) . . . . ?
O3 U1 O2 Gd1 -135.5(4) . . . . ?
O3 U1 O2 Gd2 130.8(4) . . . . ?
O4 U1 O2 Gd1 -35.0(3) . . . . ?
O4 U1 O2 Gd2 -128.7(4) . . . . ?
O5 U1 O2 Gd1 122.1(4) . . . . ?
O5 U1 O2 Gd2 28.4(4) . . . . ?
O6 U1 O2 Gd1 41.9(3) . . . . ?
O6 U1 O2 Gd2 -51.8(3) . . . . ?
O11 C33 C34 C35 -32.2(16) . . . . ?
C33 O11 C36 C35 13.1(16) . . . . ?
C33 C34 C35 C36 40.6(17) . . . . ?
C34 C35 C36 O11 -33.3(16) . . . . ?
C36 O11 C33 C34 12.2(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT342_mo_dg059_a_210512_2 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02333 Ang.  
RESPONSE: This is due to the high thermal motion 
despite global igid bond restraints.
;
_vrf_PLAT973_mo_dg059_a_210512_2 
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       1.78 eA-3  
RESPONSE: This is a heavy atom effect which cannot be modelled.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dg054plate_tw_monoc
_database_code_depnum_ccdc_archive 'CCDC 2110477'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H120 Ho4 O24 U2'
_chemical_formula_sum            'C58 H120 Ho4 O24 U2'
_chemical_formula_weight         2337.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ho Ho -0.2175 4.6783 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.351(2)
_cell_length_b                   17.629(2)
_cell_length_c                   16.5056(19)
_cell_angle_alpha                90
_cell_angle_beta                 124.648(4)
_cell_angle_gamma                90
_cell_volume                     4632.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.709
_cell_measurement_theta_min      2.559
_shelx_estimated_absorpt_T_max   0.428
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    6.914
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1595 before and 0.0856 after correction. The Ratio of minimum to maximum transmission is 0.6399. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.148
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            124112
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5107
_reflns_number_total             5680
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.195
_refine_diff_density_min         -2.609
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²+255.9823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1420
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19A) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C12) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(O8)=1-FVAR(1)
 Sof(O8A)=FVAR(1)
 Fixed Sof: Ho2(0.5) Ho1(0.5) O4(0.5) O6(0.5) O3(0.5) O5(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C13(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C20(0.66667) H20A(0.66667) H20B(0.66667) H20C(0.66667)
 C17(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C5(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C19(0.5) C21(0.66667) H21A(0.66667) H21B(0.66667) H21C(0.66667)
 C22(0.66667) H22A(0.66667) H22B(0.66667) H22C(0.66667) C2(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) C9(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C17A(0.5) C18A(0.5)
 H18D(0.5) H18E(0.5) H18F(0.5) C19A(0.5) C20A(0.33333) H20D(0.33333)
 H20E(0.33333) H20F(0.33333) C21A(0.33333) H21D(0.33333) H21E(0.33333)
 H21F(0.33333) C22A(0.33333) H22D(0.33333) H22E(0.33333) H22F(0.33333)
4.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C)
4.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C6(H6A,H6B,H6C), C7(H7A,H7B,
 H7C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C2(H2A,H2B,
 H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C18A(H18D,H18E,
 H18F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.64351(3) 0.500000 0.33178(3) 0.02192(13) Uani 1 2 d S T P A .
Ho2 Ho 0.60298(5) 0.35504(4) 0.17310(5) 0.01920(17) Uani 0.5 1 d . . . A .
Ho1 Ho 0.71280(5) 0.48012(4) 0.18416(5) 0.02017(19) Uani 0.5 1 d . . . A -1
O1 O 0.7067(6) 0.500000 0.4636(6) 0.034(2) Uani 1 2 d S T P A .
O2 O 0.5914(5) 0.500000 0.1953(6) 0.0210(17) Uani 1 2 d S T P A .
O4 O 0.5505(9) 0.4327(8) 0.3274(9) 0.030(3) Uani 0.5 1 d . . . A .
O6 O 0.6420(9) 0.2458(7) 0.1843(11) 0.032(3) Uani 0.5 1 d . . . A .
O7 O 0.6439(5) 0.4033(7) 0.0843(6) 0.061(3) Uani 1 1 d . . . . .
O9 O 0.7269(4) 0.4188(4) 0.3067(5) 0.0330(16) Uani 1 1 d . . . . .
O8 O 0.7077(14) 0.3449(13) 0.0234(16) 0.016(6) Uani 0.240(17) 1 d . U . A 1
O3 O 0.5846(8) 0.6175(7) 0.2967(9) 0.024(3) Uani 0.5 1 d . . . A -1
O5 O 0.8256(8) 0.4752(8) 0.2005(10) 0.033(3) Uani 0.5 1 d . . . A -1
O8A O 0.5409(6) 0.3459(5) -0.0639(6) 0.031(3) Uani 0.760(17) 1 d . . . A 2
C11 C 0.8957(15) 0.500000 0.125(2) 0.107(11) Uani 1 2 d S T P . .
H11A H 0.842430 0.490172 0.061261 0.161 Uiso 0.5 1 calc GR . . B -1
H11B H 0.942427 0.482846 0.121738 0.161 Uiso 0.5 1 calc GR . . B -1
H11C H 0.901277 0.554512 0.138656 0.161 Uiso 0.5 1 calc GR . . B -1
C12 C 0.9743(16) 0.500000 0.299(2) 0.107(10) Uani 1 2 d S TU P . .
H12A H 0.957736 0.551181 0.304497 0.161 Uiso 0.5 1 calc GR . . C -1
H12B H 1.022770 0.503156 0.294595 0.161 Uiso 0.5 1 calc GR . . C -1
H12C H 0.989462 0.470133 0.356802 0.161 Uiso 0.5 1 calc GR . . C -1
C13 C 0.6576(15) 0.1652(11) 0.1839(17) 0.037(5) Uani 0.5 1 d . . . . .
C14 C 0.685(2) 0.1456(18) 0.123(2) 0.069(8) Uani 0.5 1 d . U . A .
H14A H 0.637045 0.143212 0.053980 0.103 Uiso 0.5 1 calc GR . . . .
H14B H 0.713448 0.096152 0.142910 0.103 Uiso 0.5 1 calc GR . . . .
H14C H 0.724972 0.184190 0.129724 0.103 Uiso 0.5 1 calc GR . . . .
C15 C 0.5848(14) 0.1234(14) 0.1481(15) 0.044(6) Uani 0.5 1 d . . . A .
H15A H 0.576354 0.116007 0.200741 0.067 Uiso 0.5 1 calc GR . . . .
H15B H 0.589904 0.073976 0.124835 0.067 Uiso 0.5 1 calc GR . . . .
H15C H 0.536648 0.150877 0.093362 0.067 Uiso 0.5 1 calc GR . . . .
C16 C 0.719(2) 0.121(3) 0.290(2) 0.089(10) Uani 0.5 1 d . U . A .
H16A H 0.774772 0.143818 0.326702 0.134 Uiso 0.5 1 calc R . . . .
H16B H 0.694708 0.125636 0.328663 0.134 Uiso 0.5 1 calc R . . . .
H16C H 0.722729 0.067234 0.278207 0.134 Uiso 0.5 1 calc R . . . .
C20 C 0.8721(12) 0.4394(13) 0.4411(17) 0.061(6) Uani 0.6667 1 d . . . . .
H20A H 0.880823 0.476368 0.403305 0.091 Uiso 0.6667 1 calc GR . . A .
H20B H 0.925180 0.413434 0.488118 0.091 Uiso 0.6667 1 calc GR . . . .
H20C H 0.852619 0.465773 0.476879 0.091 Uiso 0.6667 1 calc GR . . . .
C17 C 0.6362(14) 0.3910(13) 0.0027(15) 0.038(5) Uani 0.5 1 d . . . A 1
C18 C 0.6267(12) 0.4652(10) -0.0579(13) 0.026(4) Uani 0.5 1 d . . . A 1
H18A H 0.577971 0.494507 -0.072005 0.039 Uiso 0.5 1 calc GR . . A 1
H18B H 0.618801 0.450554 -0.119932 0.039 Uiso 0.5 1 calc GR . . A 1
H18C H 0.677512 0.496287 -0.019087 0.039 Uiso 0.5 1 calc GR . . A 1
C5 C 0.5163(14) 0.3955(12) 0.3748(15) 0.034(4) Uani 0.5 1 d . . . A -2
C6 C 0.4805(17) 0.3173(15) 0.3235(19) 0.049(6) Uani 0.5 1 d . U . A -2
H6A H 0.442256 0.297765 0.339647 0.074 Uiso 0.5 1 calc GR . . A -2
H6B H 0.526813 0.281413 0.346561 0.074 Uiso 0.5 1 calc GR . . A -2
H6C H 0.449823 0.323441 0.251979 0.074 Uiso 0.5 1 calc GR . . A -2
C7 C 0.4413(15) 0.4404(16) 0.3551(17) 0.046(6) Uani 0.5 1 d . . . A -2
H7A H 0.460511 0.489092 0.389784 0.069 Uiso 0.5 1 calc GR . . A -2
H7B H 0.412594 0.411667 0.378502 0.069 Uiso 0.5 1 calc GR . . A -2
H7C H 0.402438 0.449529 0.284157 0.069 Uiso 0.5 1 calc GR . . A -2
C8 C 0.5834(15) 0.3864(14) 0.4828(17) 0.041(5) Uani 0.5 1 d . U . A -2
H8A H 0.607301 0.436098 0.511835 0.061 Uiso 0.5 1 calc GR . . A -2
H8B H 0.627756 0.353088 0.491546 0.061 Uiso 0.5 1 calc GR . . A -2
H8C H 0.558939 0.363918 0.515404 0.061 Uiso 0.5 1 calc GR . . A -2
C19 C 0.8054(11) 0.3805(11) 0.3699(13) 0.027(4) Uani 0.5 1 d . U . A -2
C21 C 0.7916(13) 0.3312(12) 0.4329(17) 0.063(6) Uani 0.6667 1 d . . . A -2
H21A H 0.787385 0.362746 0.478770 0.095 Uiso 0.6667 1 calc GR . . A -2
H21B H 0.838817 0.295947 0.470042 0.095 Uiso 0.6667 1 calc GR . . A -2
H21C H 0.739405 0.302372 0.391102 0.095 Uiso 0.6667 1 calc GR . . A -2
C22 C 0.8361(13) 0.3416(12) 0.3163(17) 0.061(6) Uani 0.6667 1 d . . . A -2
H22A H 0.795351 0.303038 0.272404 0.092 Uiso 0.6667 1 calc GR . . A -2
H22B H 0.890263 0.317392 0.363705 0.092 Uiso 0.6667 1 calc GR . . A -2
H22C H 0.843086 0.378845 0.277285 0.092 Uiso 0.6667 1 calc GR . . A -2
C1 C 0.5391(9) 0.6619(6) 0.3265(9) 0.046(3) Uani 1 1 d . . . A -1
C2 C 0.5495(16) 0.7439(11) 0.3143(16) 0.039(5) Uani 0.5 1 d . . . A -1
H2A H 0.527325 0.754190 0.245218 0.059 Uiso 0.5 1 calc GR . . A -1
H2B H 0.609239 0.757189 0.355932 0.059 Uiso 0.5 1 calc GR . . A -1
H2C H 0.518747 0.774321 0.333680 0.059 Uiso 0.5 1 calc GR . . A -1
C3 C 0.5810(14) 0.6458(14) 0.4387(14) 0.035(5) Uani 0.5 1 d . . . A -1
H3A H 0.557415 0.680166 0.463704 0.052 Uiso 0.5 1 calc GR . . A -1
H3B H 0.641786 0.654070 0.475192 0.052 Uiso 0.5 1 calc GR . . A -1
H3C H 0.570154 0.593171 0.447371 0.052 Uiso 0.5 1 calc GR . . A -1
C4 C 0.4468(14) 0.6371(13) 0.2666(15) 0.036(5) Uani 0.5 1 d . . . A -1
H4A H 0.420883 0.647427 0.196665 0.054 Uiso 0.5 1 calc GR . . A -1
H4B H 0.416877 0.665356 0.288964 0.054 Uiso 0.5 1 calc GR . . A -1
H4C H 0.443500 0.582653 0.276071 0.054 Uiso 0.5 1 calc GR . . A -1
C9 C 0.8971(13) 0.4597(12) 0.2010(15) 0.033(4) Uani 0.5 1 d . . . A -1
C10 C 0.893(2) 0.3787(18) 0.169(3) 0.082(12) Uani 0.5 1 d . . . A -1
H10A H 0.894035 0.344415 0.216803 0.123 Uiso 0.5 1 calc GR . . A -1
H10B H 0.940655 0.368002 0.165752 0.123 Uiso 0.5 1 calc GR . . A -1
H10C H 0.840319 0.370869 0.104069 0.123 Uiso 0.5 1 calc GR . . A -1
C17A C 0.6106(11) 0.3410(9) 0.0060(12) 0.019(3) Uani 0.5 1 d . . . A 2
C18A C 0.6698(17) 0.2855(19) 0.0113(18) 0.061(8) Uani 0.5 1 d . . . A 2
H18D H 0.690111 0.303644 -0.027697 0.091 Uiso 0.5 1 calc GR . . A 2
H18E H 0.641269 0.236648 -0.014849 0.091 Uiso 0.5 1 calc GR . . A 2
H18F H 0.717430 0.279102 0.080063 0.091 Uiso 0.5 1 calc GR . . A 2
C19A C 0.7610(9) 0.3386(9) 0.3545(11) 0.015(3) Uani 0.5 1 d . U . A -1
C20A C 0.863(3) 0.363(2) 0.439(3) 0.060(10) Uani 0.3333 1 d . U . A -1
H20D H 0.896537 0.316843 0.471074 0.090 Uiso 0.3333 1 calc GR . . A -1
H20E H 0.866992 0.396103 0.489094 0.090 Uiso 0.3333 1 calc GR . . A -1
H20F H 0.885425 0.389362 0.406339 0.090 Uiso 0.3333 1 calc GR . . A -1
C21A C 0.732(3) 0.311(3) 0.410(4) 0.061(11) Uani 0.3333 1 d . U . A -1
H21D H 0.735580 0.351693 0.453281 0.091 Uiso 0.3333 1 calc GR . . A -1
H21E H 0.766567 0.268180 0.450454 0.091 Uiso 0.3333 1 calc GR . . A -1
H21F H 0.673353 0.294863 0.365822 0.091 Uiso 0.3333 1 calc GR . . A -1
C22A C 0.768(2) 0.2953(17) 0.290(2) 0.036(7) Uani 0.3333 1 d . U . A -1
H22D H 0.716238 0.266207 0.247178 0.053 Uiso 0.3333 1 calc GR . . A -1
H22E H 0.815561 0.260296 0.326964 0.053 Uiso 0.3333 1 calc GR . . A -1
H22F H 0.777341 0.328579 0.249306 0.053 Uiso 0.3333 1 calc GR . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.789(9) . ?
U1 O2 1.873(8) . ?
U1 O4 2.123(14) 6_565 ?
U1 O4 2.123(14) . ?
U1 O9 2.363(7) 6_565 ?
U1 O9 2.363(7) . ?
U1 O3 2.275(12) . ?
Ho2 Ho1 3.5431(11) 6_565 ?
Ho2 O2 2.6094(19) . ?
Ho2 O6 2.038(13) . ?
Ho2 O7 2.195(8) . ?
Ho2 O9 2.422(7) . ?
Ho2 O8A 2.306(9) 2_655 ?
Ho1 O2 2.483(8) . ?
Ho1 O7 1.956(11) . ?
Ho1 O9 2.169(8) . ?
Ho1 O5 2.043(13) . ?
Ho1 C17 2.930(17) . ?
O4 C5 1.44(2) . ?
O4 C1 1.681(17) 6_565 ?
O6 C13 1.45(2) . ?
O7 C17 1.287(19) . ?
O7 C17A 1.532(18) . ?
O9 C19 1.431(19) . ?
O9 C19A 1.571(16) . ?
O8 C17 1.47(3) . ?
O3 C1 1.457(17) . ?
O5 C9 1.41(2) . ?
O8A C17A 1.178(19) . ?
C11 C9 1.43(3) . ?
C12 C9 1.61(3) . ?
C13 C14 1.43(3) . ?
C13 C15 1.39(3) . ?
C13 C16 1.65(4) . ?
C20 C19 1.55(3) . ?
C17 C18 1.59(3) . ?
C5 C6 1.56(3) . ?
C5 C7 1.52(3) . ?
C5 C8 1.50(3) . ?
C19 C21 1.49(3) . ?
C19 C22 1.49(3) . ?
C1 C2 1.49(2) . ?
C1 C3 1.57(2) . ?
C1 C4 1.53(3) . ?
C9 C10 1.51(3) . ?
C17A C18A 1.47(3) . ?
C19A C20A 1.71(4) . ?
C19A C21A 1.41(4) . ?
C19A C22A 1.38(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
O1 U1 O2 172.1(4) . . ?
O1 U1 O4 91.2(4) . . ?
O1 U1 O4 91.2(4) . 6_565 ?
O1 U1 O9 98.6(3) . 6_565 ?
O1 U1 O9 98.6(3) . . ?
O1 U1 O3 101.9(3) . . ?
O2 U1 O4 95.3(4) . . ?
O2 U1 O4 95.3(4) . 6_565 ?
O2 U1 O9 75.1(3) . . ?
O2 U1 O9 75.1(3) . 6_565 ?
O2 U1 O3 81.1(3) . . ?
O4 U1 O4 68.0(8) 6_565 . ?
O4 U1 O9 169.4(4) . 6_565 ?
O4 U1 O9 107.8(4) 6_565 6_565 ?
O4 U1 O9 169.4(4) 6_565 . ?
O4 U1 O9 107.8(4) . . ?
O4 U1 O3 102.0(5) . . ?
O4 U1 O3 35.9(5) 6_565 . ?
O9 U1 O9 74.5(4) . 6_565 ?
O3 U1 O9 72.4(4) . 6_565 ?
O3 U1 O9 143.1(4) . . ?
O2 Ho2 Ho1 44.46(18) . 6_565 ?
O6 Ho2 Ho1 126.1(4) . 6_565 ?
O6 Ho2 O2 165.8(4) . . ?
O6 Ho2 O7 99.8(5) . . ?
O6 Ho2 O9 103.4(4) . . ?
O6 Ho2 O8A 103.0(5) . 2_655 ?
O7 Ho2 Ho1 44.2(3) . 6_565 ?
O7 Ho2 O2 78.8(4) . . ?
O7 Ho2 O9 83.2(3) . . ?
O7 Ho2 O8A 103.8(3) . 2_655 ?
O9 Ho2 Ho1 46.98(18) . 6_565 ?
O9 Ho2 O2 62.4(2) . . ?
O8A Ho2 O2 90.9(3) 2_655 . ?
O8A Ho2 O9 151.0(3) 2_655 . ?
O2 Ho1 C17 101.6(4) . . ?
O7 Ho1 O2 86.5(3) . . ?
O7 Ho1 O9 96.0(3) . . ?
O7 Ho1 O5 104.3(4) . . ?
O7 Ho1 C17 20.2(4) . . ?
O9 Ho1 O2 67.9(2) . . ?
O9 Ho1 C17 114.1(5) . . ?
O5 Ho1 O2 168.7(4) . . ?
O5 Ho1 O9 107.3(4) . . ?
O5 Ho1 C17 89.7(6) . . ?
U1 O2 Ho2 97.97(18) . . ?
U1 O2 Ho2 97.97(18) . 6_565 ?
U1 O2 Ho1 101.8(3) . 6_565 ?
U1 O2 Ho1 101.8(3) . . ?
Ho2 O2 Ho2 156.7(4) . 6_565 ?
Ho1 O2 Ho2 72.00(16) 6_565 6_565 ?
Ho1 O2 Ho2 72.00(16) . . ?
Ho1 O2 Ho2 88.1(2) 6_565 . ?
Ho1 O2 Ho2 88.1(2) . 6_565 ?
Ho1 O2 Ho1 16.23(6) 6_565 . ?
C5 O4 U1 151.6(12) . . ?
C1 O4 U1 131.2(9) 6_565 . ?
C13 O6 Ho2 172.1(13) . . ?
Ho2 O7 Ho1 98.0(4) . 6_565 ?
Ho1 O7 Ho2 92.2(3) . . ?
Ho1 O7 Ho1 11.71(10) . 6_565 ?
C17 O7 Ho2 139.7(12) . . ?
C17 O7 Ho1 128.0(11) . . ?
C17 O7 Ho1 122.0(11) . 6_565 ?
C17A O7 Ho2 98.4(8) . . ?
U1 O9 Ho2 91.1(2) . . ?
U1 O9 Ho1 86.6(2) . 6_565 ?
Ho2 O9 Ho1 89.9(2) . 6_565 ?
Ho1 O9 U1 97.2(3) . . ?
Ho1 O9 Ho2 81.2(2) . . ?
Ho1 O9 Ho1 13.57(6) . 6_565 ?
C19 O9 U1 134.8(9) . . ?
C19 O9 Ho2 122.4(9) . . ?
C19A O9 U1 126.2(7) . . ?
C19A O9 Ho2 87.4(6) . . ?
C19A O9 Ho1 135.3(7) . . ?
C19A O9 Ho1 147.1(7) . 6_565 ?
C1 O3 U1 135.6(9) . . ?
C9 O5 Ho1 169.4(12) . . ?
O6 C13 C16 119(2) . . ?
C14 C13 O6 114(2) . . ?
C14 C13 C16 108(2) . . ?
C15 C13 O6 111(2) . . ?
C15 C13 C14 106(2) . . ?
C15 C13 C16 98(2) . . ?
O7 C17 Ho1 31.7(7) . . ?
O7 C17 O8 109(2) . . ?
O7 C17 C18 115.0(17) . . ?
O8 C17 Ho1 101.4(13) . . ?
O8 C17 C18 110.9(16) . . ?
C18 C17 Ho1 90.7(10) . . ?
O4 C5 C6 107.9(17) . . ?
O4 C5 C7 109.0(17) . . ?
O4 C5 C8 109.8(18) . . ?
C7 C5 C6 105.6(19) . . ?
C8 C5 C6 111.5(19) . . ?
C8 C5 C7 112.8(18) . . ?
O9 C19 C20 108.6(15) . . ?
O9 C19 C21 104.3(14) . . ?
O9 C19 C22 113.7(15) . . ?
C21 C19 C20 105.4(17) . . ?
C22 C19 C20 108.5(17) . . ?
C22 C19 C21 115.9(18) . . ?
O3 C1 C2 108.8(13) . . ?
O3 C1 C3 107.2(13) . . ?
O3 C1 C4 109.6(12) . . ?
C2 C1 C3 108.4(14) . . ?
C2 C1 C4 112.8(16) . . ?
C4 C1 C3 109.9(13) . . ?
C1 C3 C1 84.5(9) . 6_565 ?
O5 C9 C11 111.9(18) . . ?
O5 C9 C12 105.6(16) . . ?
O5 C9 C10 108.8(18) . . ?
C11 C9 C12 101.9(18) . . ?
C11 C9 C10 101.2(19) . . ?
C10 C9 C12 127(2) . . ?
O8A C17A O7 118.1(14) . . ?
O8A C17A C18A 121.8(17) . . ?
C18A C17A O7 119.1(16) . . ?
O9 C19A C20A 98.4(15) . . ?
C21A C19A O9 115(2) . . ?
C21A C19A C20A 105(3) . . ?
C22A C19A O9 107.9(15) . . ?
C22A C19A C20A 101(2) . . ?
C22A C19A C21A 125(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_dg054plate_tw_monoc 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.3 Ratio 
RESPONSE: All atoms have been assigned correctly. 
The alert may be due to the fact 
that the crystal was heavily twinned.
;
_vrf_PLAT234_dg054plate_tw_monoc 
;
PROBLEM: Large Hirshfeld Difference C9       --C11      .       0.26 Ang.  
RESPONSE: This alert is caused by the twinning of the crystal.
;
_vrf_PLAT972_dg054plate_tw_monoc 
;
PROBLEM: Check Calcd Resid. Dens.  0.72A   From C1             -2.88 eA-3  
RESPONSE: This alert is caused by the twinning of the crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dg075_full
_database_code_depnum_ccdc_archive 'CCDC 2110472'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H80 O11 Sm2 U'
_chemical_formula_sum            'C36 H80 O11 Sm2 U'
_chemical_formula_weight         1227.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.2945(5)
_cell_length_b                   24.6729(11)
_cell_length_c                   17.6410(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.931(2)
_cell_angle_gamma                90
_cell_volume                     4897.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.423
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    5.710
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0718 after correction.
The Ratio of minimum to maximum transmission is 0.7638.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -1.00 3.00 0.0790
-3.00 1.00 -1.00 0.1170
3.00 -1.00 1.00 0.0930
2.00 -1.00 -2.00 0.0910
-2.00 1.00 2.00 0.0890
-1.00 3.00 -4.00 0.1570
1.00 -3.00 4.00 0.0580
-2.00 3.00 -1.00 0.1410
-1.00 1.00 1.00 0.1020
3.00 -4.00 -3.00 0.1010
0.00 -3.00 4.00 0.0440
-1.00 4.00 0.00 0.1540
0.00 4.00 -3.00 0.1930
0.00 -1.00 0.00 0.1130
0.00 1.00 0.00 0.1580
-1.00 -4.00 4.00 0.0380
0.00 -2.00 -1.00 0.1360
1.00 4.00 0.00 0.1450
0.00 3.00 4.00 0.1220
1.00 4.00 1.00 0.1210
-1.00 -2.00 -4.00 0.1010
-3.00 -4.00 0.00 0.0860

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            227112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9772
_reflns_number_total             11236
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         5.795
_refine_diff_density_min         -2.587
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         11236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+26.3890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.77780(2) 0.31333(2) 0.17864(2) 0.02104(5) Uani 1 1 d . . . . .
Sm1 Sm 0.79453(2) 0.45368(2) 0.21906(2) 0.02046(6) Uani 1 1 d . . . . .
Sm2 Sm 0.64053(2) 0.35304(2) 0.33490(2) 0.02328(6) Uani 1 1 d . . . . .
O1 O 0.7169(3) 0.27579(14) 0.0974(2) 0.0328(8) Uani 1 1 d . . . . .
O2 O 0.8260(3) 0.35580(12) 0.26389(17) 0.0205(6) Uani 1 1 d . . . . .
O3 O 0.9389(3) 0.26980(13) 0.1863(2) 0.0290(7) Uani 1 1 d . . . . .
O4 O 0.8310(3) 0.38860(13) 0.11941(18) 0.0256(7) Uani 1 1 d . . . . .
O5 O 0.6812(3) 0.27073(13) 0.2701(2) 0.0298(8) Uani 1 1 d . . . . .
O6 O 0.6166(3) 0.37097(14) 0.19880(18) 0.0255(7) Uani 1 1 d . . . . .
O7 O 0.7288(3) 0.52381(13) 0.1615(2) 0.0300(8) Uani 1 1 d . . . . .
O8 O 0.5075(3) 0.33392(14) 0.40595(18) 0.0252(7) Uani 1 1 d . . . . .
O9 O 0.9650(3) 0.47614(14) 0.2645(2) 0.0323(8) Uani 1 1 d . . . . .
O10 O 0.6843(3) 0.44346(13) 0.32768(19) 0.0262(7) Uani 1 1 d . . . . .
O11 O 0.8035(3) 0.34486(16) 0.4309(2) 0.0385(9) Uani 1 1 d . . . . .
C1 C 1.0509(5) 0.2651(2) 0.2292(3) 0.0353(12) Uani 1 1 d . . . . .
C2 C 1.1052(5) 0.3211(2) 0.2408(4) 0.0454(15) Uani 1 1 d . . . . .
H2A H 1.113909 0.337843 0.191225 0.068 Uiso 1 1 calc R U . . .
H2B H 1.183479 0.317943 0.269118 0.068 Uiso 1 1 calc R U . . .
H2C H 1.053432 0.343621 0.269604 0.068 Uiso 1 1 calc R U . . .
C3 C 1.1302(5) 0.2292(3) 0.1850(4) 0.0537(17) Uani 1 1 d . . . . .
H3A H 1.092923 0.193613 0.176756 0.081 Uiso 1 1 calc R U . . .
H3B H 1.207612 0.224916 0.214065 0.081 Uiso 1 1 calc R U . . .
H3C H 1.141325 0.246017 0.135780 0.081 Uiso 1 1 calc R U . . .
C4 C 1.0307(6) 0.2397(3) 0.3057(4) 0.0502(16) Uani 1 1 d . . . . .
H4A H 0.978266 0.263018 0.332806 0.075 Uiso 1 1 calc R U . . .
H4B H 1.107061 0.235655 0.335961 0.075 Uiso 1 1 calc R U . . .
H4C H 0.993767 0.203984 0.297400 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8726(5) 0.4017(2) 0.0467(3) 0.0366(12) Uani 1 1 d . . . . .
C6 C 0.9219(6) 0.3502(2) 0.0121(3) 0.0446(14) Uani 1 1 d . . . . .
H6A H 0.986876 0.335656 0.046639 0.067 Uiso 1 1 calc R U . . .
H6B H 0.951678 0.358864 -0.036979 0.067 Uiso 1 1 calc R U . . .
H6C H 0.858546 0.323037 0.004687 0.067 Uiso 1 1 calc R U . . .
C7 C 0.9723(7) 0.4431(3) 0.0621(4) 0.059(2) Uani 1 1 d . . . . .
H7A H 0.941526 0.475080 0.086786 0.088 Uiso 1 1 calc R U . . .
H7B H 1.002755 0.453741 0.013911 0.088 Uiso 1 1 calc R U . . .
H7C H 1.036721 0.426957 0.095509 0.088 Uiso 1 1 calc R U . . .
C8 C 0.7694(7) 0.4241(3) -0.0043(4) 0.063(2) Uani 1 1 d . . . . .
H8A H 0.706650 0.396682 -0.011155 0.094 Uiso 1 1 calc R U . . .
H8B H 0.796627 0.433591 -0.053855 0.094 Uiso 1 1 calc R U . . .
H8C H 0.738288 0.456518 0.019200 0.094 Uiso 1 1 calc R U . . .
C9 C 0.6363(5) 0.2165(2) 0.2800(3) 0.0326(11) Uani 1 1 d . . . . .
C10 C 0.6620(6) 0.2026(2) 0.3643(4) 0.0476(15) Uani 1 1 d . . . . .
H10A H 0.747586 0.205569 0.378550 0.071 Uiso 1 1 calc R U . . .
H10B H 0.635887 0.165426 0.373278 0.071 Uiso 1 1 calc R U . . .
H10C H 0.619159 0.227762 0.395043 0.071 Uiso 1 1 calc R U . . .
C11 C 0.6990(6) 0.1775(2) 0.2305(4) 0.0508(16) Uani 1 1 d . . . . .
H11A H 0.682360 0.187634 0.176963 0.076 Uiso 1 1 calc R U . . .
H11B H 0.670278 0.140610 0.238303 0.076 Uiso 1 1 calc R U . . .
H11C H 0.784833 0.179048 0.244350 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5041(5) 0.2156(3) 0.2567(4) 0.0440(14) Uani 1 1 d . . . . .
H12A H 0.463502 0.241069 0.288341 0.066 Uiso 1 1 calc R U . . .
H12B H 0.473206 0.178970 0.263421 0.066 Uiso 1 1 calc R U . . .
H12C H 0.489923 0.226218 0.203111 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4992(4) 0.3802(2) 0.1604(3) 0.0290(10) Uani 1 1 d . . . . .
C14 C 0.4938(5) 0.4382(2) 0.1297(3) 0.0364(12) Uani 1 1 d . . . . .
H14A H 0.506234 0.463819 0.172109 0.055 Uiso 1 1 calc R U . . .
H14B H 0.415718 0.444724 0.102454 0.055 Uiso 1 1 calc R U . . .
H14C H 0.555848 0.443318 0.094803 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4735(5) 0.3405(2) 0.0958(3) 0.0412(13) Uani 1 1 d . . . . .
H15A H 0.533569 0.344468 0.059228 0.062 Uiso 1 1 calc R U . . .
H15B H 0.394620 0.347847 0.070332 0.062 Uiso 1 1 calc R U . . .
H15C H 0.475841 0.303446 0.115899 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4101(5) 0.3741(3) 0.2194(3) 0.0408(13) Uani 1 1 d . . . . .
H16A H 0.415599 0.337438 0.240887 0.061 Uiso 1 1 calc R U . . .
H16B H 0.329712 0.380143 0.195407 0.061 Uiso 1 1 calc R U . . .
H16C H 0.427468 0.400702 0.260070 0.061 Uiso 1 1 calc R U . . .
C17 C 0.7015(5) 0.5757(2) 0.1298(3) 0.0325(11) Uani 1 1 d . . . . .
C18 C 0.5707(5) 0.5778(3) 0.1023(4) 0.0476(15) Uani 1 1 d . . . . .
H18A H 0.552310 0.548857 0.065181 0.071 Uiso 1 1 calc R U . . .
H18B H 0.552234 0.613029 0.078377 0.071 Uiso 1 1 calc R U . . .
H18C H 0.522890 0.572999 0.145643 0.071 Uiso 1 1 calc R U . . .
C19 C 0.7773(6) 0.5851(3) 0.0637(4) 0.0516(17) Uani 1 1 d . . . . .
H19A H 0.861335 0.580187 0.081204 0.077 Uiso 1 1 calc R U . . .
H19B H 0.764666 0.622099 0.044400 0.077 Uiso 1 1 calc R U . . .
H19C H 0.754704 0.559132 0.023027 0.077 Uiso 1 1 calc R U . . .
C20 C 0.7315(7) 0.6187(2) 0.1902(4) 0.0536(17) Uani 1 1 d . . . . .
H20A H 0.685128 0.612116 0.233779 0.080 Uiso 1 1 calc R U . . .
H20B H 0.712221 0.654596 0.168931 0.080 Uiso 1 1 calc R U . . .
H20C H 0.816450 0.616937 0.206842 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4138(4) 0.3267(2) 0.4534(3) 0.0279(10) Uani 1 1 d . . . . .
C22 C 0.3561(5) 0.2713(2) 0.4365(4) 0.0407(13) Uani 1 1 d . . . . .
H22A H 0.327660 0.269273 0.382545 0.061 Uiso 1 1 calc R U . . .
H22B H 0.288988 0.266616 0.467636 0.061 Uiso 1 1 calc R U . . .
H22C H 0.414748 0.242657 0.448640 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4638(5) 0.3289(3) 0.5364(3) 0.0424(14) Uani 1 1 d . . . . .
H23A H 0.519505 0.298869 0.546847 0.064 Uiso 1 1 calc R U . . .
H23B H 0.398689 0.325971 0.569414 0.064 Uiso 1 1 calc R U . . .
H23C H 0.505466 0.363414 0.546167 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3222(5) 0.3714(2) 0.4364(3) 0.0366(12) Uani 1 1 d . . . . .
H24A H 0.358405 0.406608 0.449508 0.055 Uiso 1 1 calc R U . . .
H24B H 0.254570 0.365419 0.466688 0.055 Uiso 1 1 calc R U . . .
H24C H 0.294836 0.370744 0.382218 0.055 Uiso 1 1 calc R U . . .
C25 C 1.0728(4) 0.5033(2) 0.2878(4) 0.0378(13) Uani 1 1 d . . . . .
C26 C 1.1692(6) 0.4833(3) 0.2401(6) 0.079(3) Uani 1 1 d . . . . .
H26A H 1.175760 0.443781 0.244588 0.119 Uiso 1 1 calc R U . . .
H26B H 1.245184 0.499953 0.258223 0.119 Uiso 1 1 calc R U . . .
H26C H 1.149035 0.493132 0.186772 0.119 Uiso 1 1 calc R U . . .
C27 C 1.0535(6) 0.5639(2) 0.2770(5) 0.060(2) Uani 1 1 d . . . . .
H27A H 1.033594 0.571669 0.222916 0.090 Uiso 1 1 calc R U . . .
H27B H 1.126227 0.583320 0.294891 0.090 Uiso 1 1 calc R U . . .
H27C H 0.988133 0.575707 0.306185 0.090 Uiso 1 1 calc R U . . .
C28 C 1.1067(6) 0.4908(3) 0.3718(5) 0.070(2) Uani 1 1 d . . . . .
H28A H 1.044725 0.504416 0.402448 0.105 Uiso 1 1 calc R U . . .
H28B H 1.182440 0.508405 0.388079 0.105 Uiso 1 1 calc R U . . .
H28C H 1.114729 0.451508 0.378734 0.105 Uiso 1 1 calc R U . . .
C29 C 0.6534(5) 0.4877(2) 0.3760(3) 0.0303(11) Uani 1 1 d . . . . .
C30 C 0.6405(6) 0.4652(2) 0.4557(3) 0.0403(13) Uani 1 1 d . . . . .
H30A H 0.582302 0.435707 0.452494 0.061 Uiso 1 1 calc R U . . .
H30B H 0.613575 0.494122 0.488226 0.061 Uiso 1 1 calc R U . . .
H30C H 0.717520 0.451468 0.477377 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5377(6) 0.5128(3) 0.3431(4) 0.0464(15) Uani 1 1 d . . . . .
H31A H 0.547365 0.526567 0.291873 0.070 Uiso 1 1 calc R U . . .
H31B H 0.516087 0.542813 0.375681 0.070 Uiso 1 1 calc R U . . .
H31C H 0.474737 0.485392 0.340478 0.070 Uiso 1 1 calc R U . . .
C32 C 0.7535(5) 0.5292(2) 0.3801(3) 0.0390(13) Uani 1 1 d . . . . .
H32A H 0.827946 0.511783 0.399667 0.059 Uiso 1 1 calc R U . . .
H32B H 0.734953 0.558817 0.414136 0.059 Uiso 1 1 calc R U . . .
H32C H 0.762084 0.543664 0.329137 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7982(5) 0.3130(3) 0.4972(3) 0.0432(14) Uani 1 1 d . . . . .
H33A H 0.823108 0.275324 0.487836 0.052 Uiso 1 1 calc R U . . .
H33B H 0.716339 0.312493 0.513234 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8808(8) 0.3389(4) 0.5563(4) 0.080(3) Uani 1 1 d . . . . .
H34A H 0.914207 0.311945 0.593890 0.096 Uiso 1 1 calc R U . . .
H34B H 0.840668 0.367893 0.583280 0.096 Uiso 1 1 calc R U . . .
C35 C 0.9752(7) 0.3617(4) 0.5108(4) 0.076(3) Uani 1 1 d . . . . .
H35A H 1.009214 0.395030 0.535022 0.091 Uiso 1 1 calc R U . . .
H35B H 1.039965 0.334974 0.507291 0.091 Uiso 1 1 calc R U . . .
C36 C 0.9183(5) 0.3738(3) 0.4349(3) 0.0416(13) Uani 1 1 d . . . . .
H36A H 0.967675 0.360745 0.394904 0.050 Uiso 1 1 calc R U . . .
H36B H 0.905713 0.413323 0.428402 0.050 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
U1 Sm1 3.5373(3) . ?
U1 Sm2 3.4199(3) . ?
U1 O1 1.794(3) . ?
U1 O2 1.875(3) . ?
U1 O3 2.107(3) . ?
U1 O4 2.238(3) . ?
U1 O5 2.280(3) . ?
U1 O6 2.361(3) . ?
Sm1 Sm2 3.7387(3) . ?
Sm1 O2 2.557(3) . ?
Sm1 O4 2.442(3) . ?
Sm1 O6 2.865(3) . ?
Sm1 O7 2.109(3) . ?
Sm1 O9 2.095(3) . ?
Sm1 O10 2.386(3) . ?
Sm2 O2 2.532(3) . ?
Sm2 O5 2.395(3) . ?
Sm2 O6 2.433(3) . ?
Sm2 O8 2.091(3) . ?
Sm2 O10 2.291(3) . ?
Sm2 O11 2.400(4) . ?
O3 C1 1.422(6) . ?
O4 C5 1.440(6) . ?
O5 C9 1.446(6) . ?
O6 C13 1.455(5) . ?
O7 C17 1.421(6) . ?
O8 C21 1.417(6) . ?
O9 C25 1.420(6) . ?
O10 C29 1.447(6) . ?
O11 C33 1.415(7) . ?
O11 C36 1.477(6) . ?
C1 C2 1.518(8) . ?
C1 C3 1.522(8) . ?
C1 C4 1.523(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.535(8) . ?
C5 C7 1.527(9) . ?
C5 C8 1.514(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.529(8) . ?
C9 C11 1.516(8) . ?
C9 C12 1.515(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 C14 1.531(7) . ?
C13 C15 1.512(7) . ?
C13 C16 1.515(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.516(8) . ?
C17 C19 1.522(8) . ?
C17 C20 1.519(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.533(7) . ?
C21 C23 1.523(7) . ?
C21 C24 1.522(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 1.515(9) . ?
C25 C27 1.519(8) . ?
C25 C28 1.530(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.529(8) . ?
C29 C31 1.517(8) . ?
C29 C32 1.522(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.483(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.499(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.466(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 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
Sm2 U1 Sm1 64.986(6) . . ?
O1 U1 Sm1 132.60(12) . . ?
O1 U1 Sm2 128.55(12) . . ?
O1 U1 O2 174.13(15) . . ?
O1 U1 O3 93.27(15) . . ?
O1 U1 O4 98.92(15) . . ?
O1 U1 O5 98.84(15) . . ?
O1 U1 O6 100.61(14) . . ?
O2 U1 Sm1 44.31(9) . . ?
O2 U1 Sm2 46.67(9) . . ?
O2 U1 O3 92.54(13) . . ?
O2 U1 O4 80.78(12) . . ?
O2 U1 O5 79.27(12) . . ?
O2 U1 O6 73.55(12) . . ?
O3 U1 Sm1 117.08(9) . . ?
O3 U1 Sm2 122.92(10) . . ?
O3 U1 O4 100.81(13) . . ?
O3 U1 O5 100.55(13) . . ?
O3 U1 O6 165.97(12) . . ?
O4 U1 Sm1 43.12(8) . . ?
O4 U1 Sm2 107.29(8) . . ?
O4 U1 O5 151.25(12) . . ?
O4 U1 O6 79.16(12) . . ?
O5 U1 Sm1 109.22(8) . . ?
O5 U1 Sm2 44.30(8) . . ?
O5 U1 O6 75.47(12) . . ?
O6 U1 Sm1 53.73(8) . . ?
O6 U1 Sm2 45.35(8) . . ?
U1 Sm1 Sm2 55.990(6) . . ?
O2 Sm1 U1 30.81(7) . . ?
O2 Sm1 Sm2 42.46(7) . . ?
O2 Sm1 O6 56.14(9) . . ?
O4 Sm1 U1 38.79(7) . . ?
O4 Sm1 Sm2 94.12(8) . . ?
O4 Sm1 O2 64.79(10) . . ?
O4 Sm1 O6 66.52(10) . . ?
O6 Sm1 U1 41.64(6) . . ?
O6 Sm1 Sm2 40.60(7) . . ?
O7 Sm1 U1 134.07(10) . . ?
O7 Sm1 Sm2 130.32(10) . . ?
O7 Sm1 O2 163.30(12) . . ?
O7 Sm1 O4 105.48(12) . . ?
O7 Sm1 O6 108.07(12) . . ?
O7 Sm1 O10 106.68(12) . . ?
O9 Sm1 U1 111.56(9) . . ?
O9 Sm1 Sm2 114.96(10) . . ?
O9 Sm1 O2 91.89(12) . . ?
O9 Sm1 O4 104.06(13) . . ?
O9 Sm1 O6 147.96(12) . . ?
O9 Sm1 O7 103.96(14) . . ?
O9 Sm1 O10 104.27(13) . . ?
O10 Sm1 U1 92.05(8) . . ?
O10 Sm1 Sm2 36.06(8) . . ?
O10 Sm1 O2 73.74(10) . . ?
O10 Sm1 O4 129.83(11) . . ?
O10 Sm1 O6 67.43(10) . . ?
U1 Sm2 Sm1 59.024(6) . . ?
O2 Sm2 U1 32.59(7) . . ?
O2 Sm2 Sm1 42.97(7) . . ?
O5 Sm2 U1 41.69(8) . . ?
O5 Sm2 Sm1 100.65(8) . . ?
O5 Sm2 O2 65.53(10) . . ?
O5 Sm2 O6 72.09(12) . . ?
O5 Sm2 O11 95.66(14) . . ?
O6 Sm2 U1 43.64(7) . . ?
O6 Sm2 Sm1 50.01(8) . . ?
O6 Sm2 O2 62.18(10) . . ?
O8 Sm2 U1 144.80(9) . . ?
O8 Sm2 Sm1 150.37(9) . . ?
O8 Sm2 O2 165.89(11) . . ?
O8 Sm2 O5 105.79(12) . . ?
O8 Sm2 O6 127.44(12) . . ?
O8 Sm2 O10 114.99(12) . . ?
O8 Sm2 O11 96.03(13) . . ?
O10 Sm2 U1 96.85(8) . . ?
O10 Sm2 Sm1 37.82(8) . . ?
O10 Sm2 O2 75.80(11) . . ?
O10 Sm2 O5 138.43(11) . . ?
O10 Sm2 O6 76.96(11) . . ?
O10 Sm2 O11 87.99(13) . . ?
O11 Sm2 U1 99.86(10) . . ?
O11 Sm2 Sm1 94.40(9) . . ?
O11 Sm2 O2 74.59(12) . . ?
O11 Sm2 O6 136.44(12) . . ?
U1 O2 Sm1 104.88(13) . . ?
U1 O2 Sm2 100.74(12) . . ?
Sm2 O2 Sm1 94.57(10) . . ?
C1 O3 U1 143.0(3) . . ?
U1 O4 Sm1 98.09(12) . . ?
C5 O4 U1 136.3(3) . . ?
C5 O4 Sm1 125.6(3) . . ?
U1 O5 Sm2 94.01(11) . . ?
C9 O5 U1 134.9(3) . . ?
C9 O5 Sm2 130.0(3) . . ?
U1 O6 Sm1 84.63(9) . . ?
U1 O6 Sm2 91.01(11) . . ?
Sm2 O6 Sm1 89.39(10) . . ?
C13 O6 U1 135.1(3) . . ?
C13 O6 Sm1 123.3(3) . . ?
C13 O6 Sm2 120.4(3) . . ?
C17 O7 Sm1 169.9(3) . . ?
C21 O8 Sm2 174.0(3) . . ?
C25 O9 Sm1 166.6(3) . . ?
Sm2 O10 Sm1 106.11(12) . . ?
C29 O10 Sm1 124.2(3) . . ?
C29 O10 Sm2 129.7(3) . . ?
C33 O11 Sm2 123.1(3) . . ?
C33 O11 C36 109.2(4) . . ?
C36 O11 Sm2 127.6(3) . . ?
O3 C1 C2 109.2(4) . . ?
O3 C1 C3 108.1(5) . . ?
O3 C1 C4 108.1(4) . . ?
C2 C1 C3 110.5(5) . . ?
C2 C1 C4 110.2(5) . . ?
C3 C1 C4 110.7(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 109.0(4) . . ?
O4 C5 C7 106.5(5) . . ?
O4 C5 C8 108.5(5) . . ?
C7 C5 C6 109.7(5) . . ?
C8 C5 C6 110.7(5) . . ?
C8 C5 C7 112.3(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C10 106.7(4) . . ?
O5 C9 C11 109.4(4) . . ?
O5 C9 C12 109.2(4) . . ?
C11 C9 C10 110.9(5) . . ?
C12 C9 C10 111.2(5) . . ?
C12 C9 C11 109.4(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 C14 108.5(4) . . ?
O6 C13 C15 111.0(4) . . ?
O6 C13 C16 107.3(4) . . ?
C15 C13 C14 109.8(4) . . ?
C15 C13 C16 111.0(5) . . ?
C16 C13 C14 109.1(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 C18 109.2(4) . . ?
O7 C17 C19 108.7(4) . . ?
O7 C17 C20 109.0(4) . . ?
C18 C17 C19 110.3(5) . . ?
C18 C17 C20 110.7(5) . . ?
C20 C17 C19 109.0(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C22 108.9(4) . . ?
O8 C21 C23 109.2(4) . . ?
O8 C21 C24 108.8(4) . . ?
C23 C21 C22 109.6(5) . . ?
C24 C21 C22 109.7(4) . . ?
C24 C21 C23 110.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 C26 108.9(5) . . ?
O9 C25 C27 108.5(4) . . ?
O9 C25 C28 108.8(5) . . ?
C26 C25 C27 110.7(6) . . ?
C26 C25 C28 109.8(6) . . ?
C27 C25 C28 110.0(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C29 C30 108.3(4) . . ?
O10 C29 C31 109.0(4) . . ?
O10 C29 C32 108.6(4) . . ?
C31 C29 C30 110.7(5) . . ?
C31 C29 C32 110.8(5) . . ?
C32 C29 C30 109.2(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C33 H33A 110.5 . . ?
O11 C33 H33B 110.5 . . ?
O11 C33 C34 105.9(5) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
C33 C34 H34A 111.3 . . ?
C33 C34 H34B 111.3 . . ?
C33 C34 C35 102.6(6) . . ?
H34A C34 H34B 109.2 . . ?
C35 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C34 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 C34 106.9(6) . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
O11 C36 H36A 110.7 . . ?
O11 C36 H36B 110.7 . . ?
C35 C36 O11 105.0(5) . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C1 C2 -47.9(7) . . . . ?
U1 O3 C1 C3 -168.1(4) . . . . ?
U1 O3 C1 C4 72.1(7) . . . . ?
U1 O4 C5 C6 -19.4(7) . . . . ?
U1 O4 C5 C7 -137.7(4) . . . . ?
U1 O4 C5 C8 101.2(5) . . . . ?
U1 O5 C9 C10 140.9(4) . . . . ?
U1 O5 C9 C11 20.8(7) . . . . ?
U1 O5 C9 C12 -98.8(5) . . . . ?
U1 O6 C13 C14 -116.0(4) . . . . ?
U1 O6 C13 C15 4.8(6) . . . . ?
U1 O6 C13 C16 126.3(4) . . . . ?
Sm1 U1 O2 Sm2 97.72(14) . . . . ?
Sm1 O4 C5 C6 161.8(4) . . . . ?
Sm1 O4 C5 C7 43.5(6) . . . . ?
Sm1 O4 C5 C8 -77.5(6) . . . . ?
Sm1 O6 C13 C14 4.1(5) . . . . ?
Sm1 O6 C13 C15 124.8(4) . . . . ?
Sm1 O6 C13 C16 -113.7(4) . . . . ?
Sm1 O7 C17 C18 -156.7(17) . . . . ?
Sm1 O7 C17 C19 83(2) . . . . ?
Sm1 O7 C17 C20 -36(2) . . . . ?
Sm1 O9 C25 C26 -107.6(15) . . . . ?
Sm1 O9 C25 C27 13.1(19) . . . . ?
Sm1 O9 C25 C28 132.7(15) . . . . ?
Sm1 O10 C29 C30 -152.6(3) . . . . ?
Sm1 O10 C29 C31 86.9(5) . . . . ?
Sm1 O10 C29 C32 -34.0(5) . . . . ?
Sm2 U1 O2 Sm1 -97.72(14) . . . . ?
Sm2 O5 C9 C10 -54.2(6) . . . . ?
Sm2 O5 C9 C11 -174.3(4) . . . . ?
Sm2 O5 C9 C12 66.1(6) . . . . ?
Sm2 O6 C13 C14 115.8(4) . . . . ?
Sm2 O6 C13 C15 -123.4(4) . . . . ?
Sm2 O6 C13 C16 -2.0(5) . . . . ?
Sm2 O10 C29 C30 28.3(6) . . . . ?
Sm2 O10 C29 C31 -92.2(5) . . . . ?
Sm2 O10 C29 C32 146.9(4) . . . . ?
Sm2 O11 C33 C34 -151.5(5) . . . . ?
Sm2 O11 C36 C35 169.8(5) . . . . ?
O3 U1 O2 Sm1 127.37(13) . . . . ?
O3 U1 O2 Sm2 -134.91(13) . . . . ?
O4 U1 O2 Sm1 26.82(12) . . . . ?
O4 U1 O2 Sm2 124.54(13) . . . . ?
O5 U1 O2 Sm1 -132.37(14) . . . . ?
O5 U1 O2 Sm2 -34.66(12) . . . . ?
O6 U1 O2 Sm1 -54.51(12) . . . . ?
O6 U1 O2 Sm2 43.21(11) . . . . ?
O11 C33 C34 C35 -32.2(9) . . . . ?
C33 O11 C36 C35 -5.7(8) . . . . ?
C33 C34 C35 C36 28.9(10) . . . . ?
C34 C35 C36 O11 -14.9(9) . . . . ?
C36 O11 C33 C34 24.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_mo_dg075_full       
;
PROBLEM: Check Calcd Resid. Dens.  0.81A From Sm2 6.06 eA-3  
RESPONSE: This is a heavy atom effect and does 
not affect the structural model.
;
_vrf_PLAT972_mo_dg075_full       
;
PROBLEM: Check Calcd Resid. Dens.  0.81A From Sm2 6.06 eA-3  
RESPONSE: This is a heavy atom effect and does 
not affect the structural model.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_sq
_database_code_depnum_ccdc_archive 'CCDC 2110479'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H264 O44 Sm8 U4'
_chemical_formula_sum            'C120 H264 O44 Sm8 U4'
_chemical_formula_weight         4566.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   24.442(2)
_cell_length_b                   29.447(3)
_cell_length_c                   12.7021(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9142.2(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    200
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    6.112
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1397
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            149356
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.078
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Stadi-P
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                12859
_reflns_number_total             16179
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         16179
_refine_ls_number_restraints     772
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+12.2442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.979(7)
 0.021(7)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.48525(2) 0.26495(2) 0.02879(5) 0.03405(15) Uani 1 1 d . U . . .
U2 U 0.24092(3) 0.51002(2) 0.24814(5) 0.03729(16) Uani 1 1 d . U . . .
Sm1 Sm 0.56285(3) 0.32509(3) -0.15107(6) 0.03165(19) Uani 1 1 d . U . . .
Sm2 Sm 0.41321(3) 0.32681(3) -0.15732(6) 0.02749(18) Uani 1 1 d . U . . .
Sm3 Sm 0.20984(3) 0.44406(2) 0.03015(7) 0.03256(19) Uani 1 1 d . U . . .
Sm4 Sm 0.77625(3) 0.43211(3) 0.01276(6) 0.03136(19) Uani 1 1 d . U . . .
O1 O 0.4850(5) 0.2059(4) 0.0503(8) 0.045(3) Uani 1 1 d . U . . .
O2 O 0.4877(4) 0.3257(3) -0.0115(7) 0.029(2) Uani 1 1 d . U . . .
O3 O 0.4817(5) 0.2815(4) 0.1883(8) 0.049(3) Uani 1 1 d . U . . .
O4 O 0.3960(4) 0.2746(4) -0.0177(7) 0.033(2) Uani 1 1 d . U . . .
O5 O 0.5740(4) 0.2708(4) -0.0121(8) 0.043(3) Uani 1 1 d . U . . .
O6 O 0.4862(4) 0.2682(3) -0.1636(8) 0.029(2) Uani 1 1 d . U . . .
O7 O 0.4891(4) 0.3651(3) -0.2172(7) 0.033(2) Uani 1 1 d . U . . .
O8 O 0.3622(4) 0.3198(3) -0.2869(8) 0.032(2) Uani 1 1 d . U . . .
O9 O 0.6137(4) 0.3149(4) -0.2794(8) 0.038(3) Uani 1 1 d . U . . .
O10 O 0.3673(5) 0.3819(4) -0.0681(9) 0.049(3) Uani 1 1 d . U . . .
O11 O 0.6081(5) 0.3800(4) -0.0614(10) 0.058(3) Uani 1 1 d . U . . .
O12 O 0.2909(5) 0.4062(3) 0.0009(8) 0.040(3) Uani 1 1 d . U . . .
O13 O 0.6885(5) 0.4059(4) -0.0260(8) 0.043(3) Uani 1 1 d . U . . .
O14 O 0.2023(6) 0.5161(4) 0.3667(9) 0.065(4) Uani 1 1 d . U . . .
O15 O 0.2717(4) 0.5038(3) 0.1143(8) 0.029(2) Uani 1 1 d . U . . .
O16 O 0.3174(5) 0.5068(4) 0.3227(9) 0.050(3) Uani 1 1 d . U . . .
O17 O 0.2205(4) 0.4355(3) 0.2172(8) 0.039(3) Uani 1 1 d . U . . .
O18 O 0.1675(4) 0.5132(3) 0.1148(9) 0.035(2) Uani 1 1 d . U . . .
O19 O 0.2220(5) 0.5025(3) -0.0881(9) 0.041(3) Uani 1 1 d . U . . .
O20 O 0.1490(5) 0.4017(4) -0.0269(9) 0.044(3) Uani 1 1 d . U . . .
O21 O 0.7615(5) 0.4157(3) 0.1960(8) 0.039(3) Uani 1 1 d . U . . .
O22 O 0.8307(4) 0.3853(4) -0.0539(8) 0.041(3) Uani 1 1 d . U . . .
C1 C 0.4886(8) 0.3086(7) 0.2811(13) 0.049(4) Uani 1 1 d . U . . .
C2 C 0.4288(9) 0.3205(10) 0.315(2) 0.111(10) Uani 1 1 d . U . . .
H2A H 0.410294 0.336181 0.256547 0.166 Uiso 1 1 calc GR . . . .
H2B H 0.429560 0.340238 0.376591 0.166 Uiso 1 1 calc GR . . . .
H2C H 0.408973 0.292474 0.331384 0.166 Uiso 1 1 calc GR . . . .
C3 C 0.5084(11) 0.2792(10) 0.364(2) 0.100(8) Uani 1 1 d . U . . .
H3A H 0.492967 0.248758 0.354682 0.151 Uiso 1 1 calc GR . . . .
H3B H 0.497189 0.291414 0.432325 0.151 Uiso 1 1 calc GR . . . .
H3C H 0.548394 0.277572 0.360665 0.151 Uiso 1 1 calc GR . . . .
C4 C 0.5207(12) 0.3489(9) 0.252(2) 0.118(10) Uani 1 1 d . U . . .
H4A H 0.558826 0.340162 0.239890 0.176 Uiso 1 1 calc GR . . . .
H4B H 0.519053 0.371204 0.309442 0.176 Uiso 1 1 calc GR . . . .
H4C H 0.505534 0.362376 0.187878 0.176 Uiso 1 1 calc GR . . . .
C5 C 0.3439(6) 0.2570(5) 0.0192(12) 0.035(3) Uani 1 1 d . U . . .
C6 C 0.3032(7) 0.2657(7) -0.0637(14) 0.057(5) Uani 1 1 d . U . . .
H6A H 0.297626 0.298496 -0.070944 0.085 Uiso 1 1 calc GR . . . .
H6B H 0.268512 0.251150 -0.044726 0.085 Uiso 1 1 calc GR . . . .
H6C H 0.316373 0.253218 -0.130565 0.085 Uiso 1 1 calc GR . . . .
C7 C 0.3299(9) 0.2832(8) 0.1200(14) 0.072(7) Uani 1 1 d . U . . .
H7A H 0.359501 0.279309 0.171308 0.108 Uiso 1 1 calc GR . . . .
H7B H 0.295704 0.271474 0.149568 0.108 Uiso 1 1 calc GR . . . .
H7C H 0.325698 0.315498 0.103458 0.108 Uiso 1 1 calc GR . . . .
C8 C 0.3489(7) 0.2068(6) 0.0414(18) 0.064(5) Uani 1 1 d . U . . .
H8A H 0.360927 0.191061 -0.022518 0.096 Uiso 1 1 calc GR . . . .
H8B H 0.313336 0.194853 0.063561 0.096 Uiso 1 1 calc GR . . . .
H8C H 0.375797 0.201981 0.097540 0.096 Uiso 1 1 calc GR . . . .
C9 C 0.6252(7) 0.2499(6) 0.0266(15) 0.052(4) Uani 1 1 d . U . . .
C10 C 0.6247(10) 0.1994(8) 0.003(2) 0.119(11) Uani 1 1 d . U . . .
H10A H 0.589513 0.186419 0.024235 0.179 Uiso 1 1 calc GR . . . .
H10B H 0.654319 0.184438 0.041588 0.179 Uiso 1 1 calc GR . . . .
H10C H 0.629981 0.194675 -0.072941 0.179 Uiso 1 1 calc GR . . . .
C11 C 0.6245(10) 0.2560(7) 0.1448(14) 0.073(6) Uani 1 1 d . U . . .
H11A H 0.592071 0.273474 0.165135 0.110 Uiso 1 1 calc GR . . . .
H11B H 0.657524 0.272332 0.166901 0.110 Uiso 1 1 calc GR . . . .
H11C H 0.623520 0.226181 0.178956 0.110 Uiso 1 1 calc GR . . . .
C12 C 0.6713(10) 0.2703(11) -0.024(2) 0.132(12) Uani 1 1 d . U . . .
H12A H 0.670853 0.262664 -0.099089 0.198 Uiso 1 1 calc GR . . . .
H12B H 0.705069 0.258919 0.007976 0.198 Uiso 1 1 calc GR . . . .
H12C H 0.669451 0.303367 -0.015649 0.198 Uiso 1 1 calc GR . . . .
C13 C 0.4854(6) 0.2322(5) -0.2401(11) 0.031(3) Uani 1 1 d . U . . .
C14 C 0.4871(6) 0.2540(6) -0.3487(11) 0.031(4) Uani 1 1 d . U . . .
H14A H 0.452781 0.270318 -0.361542 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.491860 0.230414 -0.402300 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.517789 0.275410 -0.352268 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.5370(7) 0.2028(6) -0.2266(12) 0.045(4) Uani 1 1 d . U . . .
H15A H 0.569679 0.221791 -0.234164 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.537408 0.178912 -0.280381 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.536834 0.188806 -0.156501 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.4347(7) 0.2038(5) -0.2243(12) 0.038(4) Uani 1 1 d . U . . .
H16A H 0.432676 0.193905 -0.150805 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.436202 0.177206 -0.270508 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.402263 0.221961 -0.241460 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.4905(7) 0.4021(5) -0.2905(13) 0.038(3) Uani 1 1 d . U . . .
C18 C 0.4417(7) 0.4327(5) -0.2695(15) 0.048(4) Uani 1 1 d . U . . .
H18A H 0.407960 0.414846 -0.273226 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.440569 0.456906 -0.322506 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.445139 0.446216 -0.199291 0.071 Uiso 1 1 calc GR . . . .
C19 C 0.4879(7) 0.3833(6) -0.4006(14) 0.051(4) Uani 1 1 d . U . . .
H19A H 0.518848 0.362750 -0.412199 0.077 Uiso 1 1 calc GR . . . .
H19B H 0.489517 0.408307 -0.451359 0.077 Uiso 1 1 calc GR . . . .
H19C H 0.453547 0.366574 -0.409857 0.077 Uiso 1 1 calc GR . . . .
C20 C 0.5440(7) 0.4291(6) -0.2733(17) 0.059(5) Uani 1 1 d . U . . .
H20A H 0.545338 0.440123 -0.200527 0.088 Uiso 1 1 calc GR . . . .
H20B H 0.544962 0.455010 -0.321695 0.088 Uiso 1 1 calc GR . . . .
H20C H 0.575458 0.409350 -0.286693 0.088 Uiso 1 1 calc GR . . . .
C21 C 0.3201(7) 0.3228(5) -0.3609(13) 0.041(4) Uani 1 1 d . U . . .
C22 C 0.2643(8) 0.3216(8) -0.3075(17) 0.076(6) Uani 1 1 d . U . . .
H22A H 0.258441 0.291557 -0.276160 0.114 Uiso 1 1 calc GR . . . .
H22B H 0.235692 0.327601 -0.359679 0.114 Uiso 1 1 calc GR . . . .
H22C H 0.262958 0.344788 -0.252287 0.114 Uiso 1 1 calc GR . . . .
C23 C 0.3262(10) 0.2862(6) -0.4395(16) 0.073(6) Uani 1 1 d . U . . .
H23A H 0.363349 0.286806 -0.468303 0.110 Uiso 1 1 calc GR . . . .
H23B H 0.299715 0.290764 -0.496510 0.110 Uiso 1 1 calc GR . . . .
H23C H 0.319476 0.256785 -0.405833 0.110 Uiso 1 1 calc GR . . . .
C24 C 0.3226(9) 0.3680(6) -0.4195(17) 0.072(6) Uani 1 1 d . U . . .
H24A H 0.322744 0.392997 -0.368532 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.290717 0.370856 -0.465696 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.356130 0.369211 -0.461834 0.109 Uiso 1 1 calc GR . . . .
C25 C 0.6560(7) 0.3132(6) -0.3557(12) 0.043(4) Uani 1 1 d . U . . .
C26 C 0.6875(9) 0.2722(7) -0.3384(17) 0.071(6) Uani 1 1 d . U . . .
H26A H 0.703649 0.272897 -0.267810 0.107 Uiso 1 1 calc GR . . . .
H26B H 0.716729 0.270164 -0.391097 0.107 Uiso 1 1 calc GR . . . .
H26C H 0.663500 0.245647 -0.344711 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.6924(8) 0.3536(7) -0.3384(17) 0.071(6) Uani 1 1 d . U . . .
H27A H 0.671471 0.381486 -0.350238 0.106 Uiso 1 1 calc GR . . . .
H27B H 0.723188 0.352351 -0.387757 0.106 Uiso 1 1 calc GR . . . .
H27C H 0.706262 0.353178 -0.266065 0.106 Uiso 1 1 calc GR . . . .
C28 C 0.6317(8) 0.3116(8) -0.4612(15) 0.076(6) Uani 1 1 d . U . . .
H28A H 0.604589 0.287186 -0.464240 0.114 Uiso 1 1 calc GR . . . .
H28B H 0.660483 0.305952 -0.513360 0.114 Uiso 1 1 calc GR . . . .
H28C H 0.613944 0.340715 -0.476497 0.114 Uiso 1 1 calc GR . . . .
C29 C 0.3411(7) 0.4025(5) 0.0026(12) 0.037(3) Uani 1 1 d . U . . .
C30 C 0.3755(9) 0.4251(7) 0.0884(17) 0.069(6) Uani 1 1 d . U . . .
H30A H 0.394062 0.451772 0.059207 0.104 Uiso 1 1 calc GR . . . .
H30B H 0.402787 0.403499 0.114599 0.104 Uiso 1 1 calc GR . . . .
H30C H 0.351650 0.434529 0.146472 0.104 Uiso 1 1 calc GR . . . .
C31 C 0.6370(7) 0.4081(7) -0.0171(14) 0.050(4) Uani 1 1 d . U . . .
C32 C 0.6089(10) 0.4424(11) 0.045(3) 0.153(16) Uani 1 1 d . U . . .
H32A H 0.609806 0.471538 0.008005 0.230 Uiso 1 1 calc GR . . . .
H32B H 0.627216 0.445639 0.113580 0.230 Uiso 1 1 calc GR . . . .
H32C H 0.570821 0.433198 0.056439 0.230 Uiso 1 1 calc GR . . . .
C33 C 0.3585(9) 0.5055(7) 0.4041(15) 0.060(5) Uani 1 1 d . U . . .
C34 C 0.3281(13) 0.5018(11) 0.5065(19) 0.146(13) Uani 1 1 d . U . . .
H34A H 0.330935 0.530554 0.544891 0.219 Uiso 1 1 calc GR . . . .
H34B H 0.344121 0.477348 0.548847 0.219 Uiso 1 1 calc GR . . . .
H34C H 0.289560 0.495009 0.492504 0.219 Uiso 1 1 calc GR . . . .
C35 C 0.3942(12) 0.5460(9) 0.394(2) 0.132(12) Uani 1 1 d . U . . .
H35A H 0.405395 0.549712 0.320637 0.198 Uiso 1 1 calc GR . . . .
H35B H 0.426753 0.542045 0.438401 0.198 Uiso 1 1 calc GR . . . .
H35C H 0.374164 0.573100 0.417189 0.198 Uiso 1 1 calc GR . . . .
C36 C 0.3930(11) 0.4635(9) 0.386(2) 0.110(10) Uani 1 1 d . U . . .
H36A H 0.371054 0.440352 0.349796 0.164 Uiso 1 1 calc GR . . . .
H36B H 0.405686 0.451539 0.453525 0.164 Uiso 1 1 calc GR . . . .
H36C H 0.424684 0.471348 0.342045 0.164 Uiso 1 1 calc GR . . . .
C37 C 0.2146(8) 0.3954(6) 0.2829(14) 0.051(4) Uani 1 1 d . U . . .
C38 C 0.2011(10) 0.4079(8) 0.3935(15) 0.077(6) Uani 1 1 d . U . . .
H38A H 0.229302 0.428317 0.421090 0.115 Uiso 1 1 calc GR . . . .
H38B H 0.199686 0.380319 0.436719 0.115 Uiso 1 1 calc GR . . . .
H38C H 0.165501 0.423121 0.395481 0.115 Uiso 1 1 calc GR . . . .
C39 C 0.2720(10) 0.3724(8) 0.2849(19) 0.099(9) Uani 1 1 d . U . . .
H39A H 0.284760 0.367602 0.212574 0.148 Uiso 1 1 calc GR . . . .
H39B H 0.269475 0.343086 0.321101 0.148 Uiso 1 1 calc GR . . . .
H39C H 0.297948 0.392022 0.322230 0.148 Uiso 1 1 calc GR . . . .
C40 C 0.1780(14) 0.3641(9) 0.232(2) 0.142(13) Uani 1 1 d . U . . .
H40A H 0.144776 0.380070 0.210234 0.213 Uiso 1 1 calc GR . . . .
H40B H 0.168332 0.339747 0.281511 0.213 Uiso 1 1 calc GR . . . .
H40C H 0.196013 0.350942 0.170325 0.213 Uiso 1 1 calc GR . . . .
C41 C 0.1093(7) 0.5182(7) 0.1301(16) 0.051(4) Uani 1 1 d . U . . .
C42 C 0.1007(8) 0.5636(7) 0.1889(17) 0.070(6) Uani 1 1 d . U . . .
H42A H 0.112632 0.560345 0.262143 0.104 Uiso 1 1 calc GR . . . .
H42B H 0.061843 0.571763 0.187168 0.104 Uiso 1 1 calc GR . . . .
H42C H 0.122179 0.587495 0.154558 0.104 Uiso 1 1 calc GR . . . .
C43 C 0.0914(8) 0.4782(7) 0.1941(17) 0.068(6) Uani 1 1 d . U . . .
H43A H 0.102353 0.450081 0.158433 0.102 Uiso 1 1 calc GR . . . .
H43B H 0.051494 0.478706 0.201929 0.102 Uiso 1 1 calc GR . . . .
H43C H 0.108540 0.479472 0.263738 0.102 Uiso 1 1 calc GR . . . .
C44 C 0.0833(7) 0.5187(6) 0.0215(18) 0.059(4) Uani 1 1 d . U . . .
H44A H 0.101840 0.541283 -0.022615 0.088 Uiso 1 1 calc GR . . . .
H44B H 0.044508 0.526582 0.027792 0.088 Uiso 1 1 calc GR . . . .
H44C H 0.086877 0.488624 -0.010719 0.088 Uiso 1 1 calc GR . . . .
C45 C 0.2222(13) 0.5007(6) -0.1972(18) 0.084(7) Uani 1 1 d . U . . .
C46 C 0.2386(12) 0.5439(6) -0.2477(18) 0.096(8) Uani 1 1 d . U . . .
H46A H 0.216364 0.568759 -0.219613 0.144 Uiso 1 1 calc GR . . . .
H46B H 0.233098 0.541654 -0.323959 0.144 Uiso 1 1 calc GR . . . .
H46C H 0.277346 0.549847 -0.233059 0.144 Uiso 1 1 calc GR . . . .
C47 C 0.1575(16) 0.5008(10) -0.242(3) 0.153(12) Uani 1 1 d . U . . .
H47A H 0.139478 0.472369 -0.221744 0.229 Uiso 1 1 calc GR . . . .
H47B H 0.157701 0.503546 -0.318800 0.229 Uiso 1 1 calc GR . . . .
H47C H 0.137669 0.526509 -0.211310 0.229 Uiso 1 1 calc GR . . . .
C48 C 0.2350(15) 0.4565(7) -0.2415(19) 0.126(11) Uani 1 1 d . U . . .
H48A H 0.274432 0.454299 -0.254114 0.188 Uiso 1 1 calc GR . . . .
H48B H 0.215340 0.452656 -0.308234 0.188 Uiso 1 1 calc GR . . . .
H48C H 0.223723 0.432643 -0.192214 0.188 Uiso 1 1 calc GR . . . .
C49 C 0.1131(8) 0.3683(7) -0.0732(15) 0.059(5) Uani 1 1 d . U . . .
C50 C 0.0566(12) 0.3776(12) -0.034(3) 0.164(12) Uani 1 1 d . U . . .
H50A H 0.058272 0.387239 0.039976 0.246 Uiso 1 1 calc GR . . . .
H50B H 0.034495 0.349864 -0.039223 0.246 Uiso 1 1 calc GR . . . .
H50C H 0.039829 0.401626 -0.076220 0.246 Uiso 1 1 calc GR . . . .
C51 C 0.1282(17) 0.3243(9) -0.034(3) 0.204(18) Uani 1 1 d . U . . .
H51A H 0.138320 0.304609 -0.092824 0.307 Uiso 1 1 calc GR . . . .
H51B H 0.097164 0.311015 0.004030 0.307 Uiso 1 1 calc GR . . . .
H51C H 0.159373 0.327392 0.014146 0.307 Uiso 1 1 calc GR . . . .
C52 C 0.1106(14) 0.3727(11) -0.1858(19) 0.133(12) Uani 1 1 d . U . . .
H52A H 0.094991 0.402336 -0.204129 0.200 Uiso 1 1 calc GR . . . .
H52B H 0.087639 0.348533 -0.214911 0.200 Uiso 1 1 calc GR . . . .
H52C H 0.147608 0.370346 -0.215186 0.200 Uiso 1 1 calc GR . . . .
C53 C 0.7512(8) 0.3721(5) 0.2477(15) 0.049(4) Uani 1 1 d . U . . .
C54 C 0.6920(9) 0.3651(6) 0.2475(19) 0.071(5) Uani 1 1 d . U . . .
H54A H 0.674058 0.390830 0.282379 0.107 Uiso 1 1 calc GR . . . .
H54B H 0.683262 0.337038 0.285358 0.107 Uiso 1 1 calc GR . . . .
H54C H 0.678921 0.362840 0.174789 0.107 Uiso 1 1 calc GR . . . .
C55 C 0.7733(11) 0.3746(9) 0.3599(17) 0.102(9) Uani 1 1 d . U . . .
H55A H 0.813254 0.376992 0.358062 0.153 Uiso 1 1 calc GR . . . .
H55B H 0.762742 0.347110 0.398398 0.153 Uiso 1 1 calc GR . . . .
H55C H 0.758001 0.401299 0.395394 0.153 Uiso 1 1 calc GR . . . .
C56 C 0.7807(11) 0.3354(6) 0.1841(19) 0.091(8) Uani 1 1 d . U . . .
H56A H 0.768244 0.336485 0.110757 0.137 Uiso 1 1 calc GR . . . .
H56B H 0.772436 0.305509 0.213964 0.137 Uiso 1 1 calc GR . . . .
H56C H 0.820230 0.340745 0.186711 0.137 Uiso 1 1 calc GR . . . .
C57 C 0.8621(7) 0.3508(6) -0.1042(13) 0.042(4) Uani 1 1 d . U . . .
C58 C 0.9005(8) 0.3314(6) -0.0226(15) 0.058(5) Uani 1 1 d . U . . .
H58A H 0.926929 0.354721 -0.001510 0.087 Uiso 1 1 calc GR . . . .
H58B H 0.919985 0.305336 -0.052378 0.087 Uiso 1 1 calc GR . . . .
H58C H 0.879447 0.321643 0.039053 0.087 Uiso 1 1 calc GR . . . .
C59 C 0.8933(8) 0.3698(7) -0.1960(14) 0.059(5) Uani 1 1 d . U . . .
H59A H 0.867574 0.379181 -0.251047 0.088 Uiso 1 1 calc GR . . . .
H59B H 0.917962 0.346501 -0.223982 0.088 Uiso 1 1 calc GR . . . .
H59C H 0.914703 0.396103 -0.172879 0.088 Uiso 1 1 calc GR . . . .
C60 C 0.8215(8) 0.3135(6) -0.1395(16) 0.061(5) Uani 1 1 d . U . . .
H60A H 0.802305 0.301460 -0.077892 0.091 Uiso 1 1 calc GR . . . .
H60B H 0.841646 0.288979 -0.174357 0.091 Uiso 1 1 calc GR . . . .
H60C H 0.794936 0.326553 -0.188744 0.091 Uiso 1 1 calc GR . . . .


_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
U1 O1 1.759(11) . ?
U1 O2 1.860(10) . ?
U1 O3 2.085(11) . ?
U1 O4 2.278(10) . ?
U1 O5 2.237(11) . ?
U1 O6 2.445(10) . ?
U2 Sm4 3.4667(10) 2_665 ?
U2 O14 1.786(12) . ?
U2 O15 1.868(10) . ?
U2 O16 2.097(13) . ?
U2 O17 2.283(10) . ?
U2 O18 2.470(11) . ?
U2 O21 2.285(10) 2_665 ?
Sm1 O2 2.553(10) . ?
Sm1 O5 2.397(11) . ?
Sm1 O6 2.518(10) . ?
Sm1 O7 2.312(10) . ?
Sm1 O9 2.071(10) . ?
Sm1 O11 2.266(11) . ?
Sm2 O2 2.597(10) . ?
Sm2 O4 2.385(9) . ?
Sm2 O6 2.484(10) . ?
Sm2 O7 2.300(10) . ?
Sm2 O8 2.076(10) . ?
Sm2 O10 2.275(11) . ?
Sm3 Sm4 3.6688(11) 2_665 ?
Sm3 O12 2.304(10) . ?
Sm3 O15 2.553(10) . ?
Sm3 O17 2.403(10) . ?
Sm3 O18 2.524(10) . ?
Sm3 O19 2.303(10) . ?
Sm3 O20 2.071(11) . ?
Sm4 O13 2.333(11) . ?
Sm4 O15 2.570(9) 2_665 ?
Sm4 O18 2.483(10) 2_665 ?
Sm4 O19 2.314(10) 2_665 ?
Sm4 O21 2.404(10) . ?
Sm4 O22 2.095(11) . ?
O3 C1 1.43(2) . ?
O4 C5 1.453(17) . ?
O5 C9 1.479(18) . ?
O6 C13 1.437(17) . ?
O7 C17 1.433(18) . ?
O8 C21 1.397(18) . ?
O9 C25 1.419(18) . ?
O10 C29 1.258(18) . ?
O11 C31 1.225(19) . ?
O12 C29 1.233(18) . ?
O13 C31 1.27(2) . ?
O16 C33 1.44(2) . ?
O17 C37 1.453(18) . ?
O18 C41 1.443(19) . ?
O19 C45 1.39(2) . ?
O20 C49 1.44(2) . ?
O21 C53 1.464(18) . ?
O22 C57 1.424(19) . ?
C1 C2 1.56(3) . ?
C1 C3 1.44(3) . ?
C1 C4 1.47(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.47(2) . ?
C5 C7 1.53(2) . ?
C5 C8 1.51(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.52(3) . ?
C9 C11 1.51(3) . ?
C9 C12 1.43(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 C14 1.52(2) . ?
C13 C15 1.54(2) . ?
C13 C16 1.51(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.52(2) . ?
C17 C19 1.50(2) . ?
C17 C20 1.54(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.52(3) . ?
C21 C23 1.48(2) . ?
C21 C24 1.53(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 1.45(3) . ?
C25 C27 1.50(3) . ?
C25 C28 1.47(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.53(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.46(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.50(3) . ?
C33 C35 1.48(3) . ?
C33 C36 1.52(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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 C38 1.49(3) . ?
C37 C39 1.56(3) . ?
C37 C40 1.44(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.55(3) . ?
C41 C43 1.50(3) . ?
C41 C44 1.52(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.48(3) . ?
C45 C47 1.68(4) . ?
C45 C48 1.45(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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 1.50(3) . ?
C49 C51 1.44(3) . ?
C49 C52 1.44(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.46(3) . ?
C53 C55 1.53(3) . ?
C53 C56 1.53(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.51(2) . ?
C57 C59 1.50(2) . ?
C57 C60 1.54(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 172.8(5) . . ?
O1 U1 O3 94.6(5) . . ?
O1 U1 O4 99.2(4) . . ?
O1 U1 O5 96.6(5) . . ?
O1 U1 O6 101.2(4) . . ?
O2 U1 O3 92.6(4) . . ?
O2 U1 O4 80.8(4) . . ?
O2 U1 O5 80.3(4) . . ?
O2 U1 O6 71.8(4) . . ?
O3 U1 O4 100.5(4) . . ?
O3 U1 O5 104.4(4) . . ?
O3 U1 O6 164.2(4) . . ?
O4 U1 O6 75.2(3) . . ?
O5 U1 O4 149.2(4) . . ?
O5 U1 O6 75.9(3) . . ?
O14 U2 Sm4 127.9(4) . 2_665 ?
O14 U2 O15 171.9(6) . . ?
O14 U2 O16 95.4(6) . . ?
O14 U2 O17 97.3(5) . . ?
O14 U2 O18 101.0(5) . . ?
O14 U2 O21 97.7(5) . 2_665 ?
O15 U2 Sm4 46.6(3) . 2_665 ?
O15 U2 O16 92.7(4) . . ?
O15 U2 O17 80.6(4) . . ?
O15 U2 O18 70.9(4) . . ?
O15 U2 O21 80.9(4) . 2_665 ?
O16 U2 Sm4 121.3(3) . 2_665 ?
O16 U2 O17 103.2(4) . . ?
O16 U2 O18 163.5(4) . . ?
O16 U2 O21 101.4(4) . 2_665 ?
O17 U2 Sm4 107.3(3) . 2_665 ?
O17 U2 O18 76.1(4) . . ?
O17 U2 O21 149.7(4) . 2_665 ?
O18 U2 Sm4 45.7(2) . 2_665 ?
O21 U2 Sm4 43.7(3) 2_665 2_665 ?
O21 U2 O18 75.3(4) 2_665 . ?
O5 Sm1 O2 64.8(3) . . ?
O5 Sm1 O6 71.8(3) . . ?
O6 Sm1 O2 60.8(3) . . ?
O7 Sm1 O2 71.8(3) . . ?
O7 Sm1 O5 134.1(4) . . ?
O7 Sm1 O6 74.7(3) . . ?
O9 Sm1 O2 168.2(4) . . ?
O9 Sm1 O5 114.5(4) . . ?
O9 Sm1 O6 107.4(4) . . ?
O9 Sm1 O7 104.8(4) . . ?
O9 Sm1 O11 102.0(4) . . ?
O11 Sm1 O2 89.8(4) . . ?
O11 Sm1 O5 92.9(4) . . ?
O11 Sm1 O6 150.4(4) . . ?
O11 Sm1 O7 101.5(4) . . ?
O4 Sm2 O2 65.5(3) . . ?
O4 Sm2 O6 72.7(3) . . ?
O6 Sm2 O2 60.7(3) . . ?
O7 Sm2 O2 71.2(3) . . ?
O7 Sm2 O4 134.8(3) . . ?
O7 Sm2 O6 75.6(3) . . ?
O8 Sm2 O2 170.2(4) . . ?
O8 Sm2 O4 114.8(4) . . ?
O8 Sm2 O6 109.7(4) . . ?
O8 Sm2 O7 105.7(4) . . ?
O8 Sm2 O10 99.8(4) . . ?
O10 Sm2 O2 90.0(4) . . ?
O10 Sm2 O4 90.1(4) . . ?
O10 Sm2 O6 150.0(4) . . ?
O10 Sm2 O7 102.3(4) . . ?
O12 Sm3 Sm4 113.1(3) . 2_665 ?
O12 Sm3 O15 83.8(3) . . ?
O12 Sm3 O17 90.9(4) . . ?
O12 Sm3 O18 144.3(4) . . ?
O15 Sm3 Sm4 44.4(2) . 2_665 ?
O17 Sm3 Sm4 98.8(2) . 2_665 ?
O17 Sm3 O15 66.0(3) . . ?
O17 Sm3 O18 73.0(4) . . ?
O18 Sm3 Sm4 42.4(2) . 2_665 ?
O18 Sm3 O15 60.6(3) . . ?
O19 Sm3 Sm4 37.5(3) . 2_665 ?
O19 Sm3 O12 98.4(4) . . ?
O19 Sm3 O15 71.5(4) . . ?
O19 Sm3 O17 135.1(4) . . ?
O19 Sm3 O18 74.3(4) . . ?
O20 Sm3 Sm4 130.1(3) . 2_665 ?
O20 Sm3 O12 105.6(4) . . ?
O20 Sm3 O15 170.4(4) . . ?
O20 Sm3 O17 111.2(4) . . ?
O20 Sm3 O18 109.9(4) . . ?
O20 Sm3 O19 108.3(4) . . ?
U2 Sm4 Sm3 58.05(2) 2_665 2_665 ?
O13 Sm4 U2 103.5(3) . 2_665 ?
O13 Sm4 Sm3 115.3(3) . 2_665 ?
O13 Sm4 O15 86.0(4) . 2_665 ?
O13 Sm4 O18 146.5(4) . 2_665 ?
O13 Sm4 O21 90.0(4) . . ?
O15 Sm4 U2 31.9(2) 2_665 2_665 ?
O15 Sm4 Sm3 44.1(2) 2_665 2_665 ?
O18 Sm4 U2 45.4(3) 2_665 2_665 ?
O18 Sm4 Sm3 43.3(2) 2_665 2_665 ?
O18 Sm4 O15 60.9(3) 2_665 2_665 ?
O19 Sm4 U2 94.0(3) 2_665 2_665 ?
O19 Sm4 Sm3 37.3(3) 2_665 2_665 ?
O19 Sm4 O13 100.1(4) 2_665 . ?
O19 Sm4 O15 71.0(4) 2_665 2_665 ?
O19 Sm4 O18 74.9(4) 2_665 2_665 ?
O19 Sm4 O21 134.9(4) 2_665 . ?
O21 Sm4 U2 41.0(2) . 2_665 ?
O21 Sm4 Sm3 98.9(2) . 2_665 ?
O21 Sm4 O15 66.0(3) . 2_665 ?
O21 Sm4 O18 73.0(4) . 2_665 ?
O22 Sm4 U2 138.5(3) . 2_665 ?
O22 Sm4 Sm3 128.3(3) . 2_665 ?
O22 Sm4 O13 106.4(4) . . ?
O22 Sm4 O15 167.4(4) . 2_665 ?
O22 Sm4 O18 106.6(4) . 2_665 ?
O22 Sm4 O19 108.2(4) . 2_665 ?
O22 Sm4 O21 110.8(4) . . ?
U1 O2 Sm1 102.0(4) . . ?
U1 O2 Sm2 100.8(4) . . ?
Sm1 O2 Sm2 90.5(3) . . ?
C1 O3 U1 157.4(11) . . ?
U1 O4 Sm2 96.0(4) . . ?
C5 O4 U1 135.4(9) . . ?
C5 O4 Sm2 128.7(9) . . ?
U1 O5 Sm1 96.4(4) . . ?
C9 O5 U1 135.4(11) . . ?
C9 O5 Sm1 128.2(10) . . ?
U1 O6 Sm1 88.3(3) . . ?
U1 O6 Sm2 89.3(3) . . ?
Sm2 O6 Sm1 94.0(3) . . ?
C13 O6 U1 130.3(8) . . ?
C13 O6 Sm1 122.9(8) . . ?
C13 O6 Sm2 121.6(8) . . ?
Sm2 O7 Sm1 105.0(4) . . ?
C17 O7 Sm1 127.2(9) . . ?
C17 O7 Sm2 127.4(9) . . ?
C21 O8 Sm2 166.0(10) . . ?
C25 O9 Sm1 168.5(10) . . ?
C29 O10 Sm2 161.9(11) . . ?
C31 O11 Sm1 173.9(13) . . ?
C29 O12 Sm3 153.6(10) . . ?
C31 O13 Sm4 151.5(11) . . ?
U2 O15 Sm3 102.2(4) . . ?
U2 O15 Sm4 101.6(4) . 2_665 ?
Sm3 O15 Sm4 91.5(3) . 2_665 ?
C33 O16 U2 161.0(12) . . ?
U2 O17 Sm3 95.4(3) . . ?
C37 O17 U2 134.7(10) . . ?
C37 O17 Sm3 129.9(9) . . ?
U2 O18 Sm3 87.9(3) . . ?
U2 O18 Sm4 88.8(3) . 2_665 ?
Sm4 O18 Sm3 94.2(3) 2_665 . ?
C41 O18 U2 128.9(10) . . ?
C41 O18 Sm3 123.0(10) . . ?
C41 O18 Sm4 123.4(10) . 2_665 ?
Sm3 O19 Sm4 105.2(4) . 2_665 ?
C45 O19 Sm3 128.6(11) . . ?
C45 O19 Sm4 125.8(10) . 2_665 ?
C49 O20 Sm3 171.6(12) . . ?
U2 O21 Sm4 95.3(4) 2_665 . ?
C53 O21 U2 134.8(10) . 2_665 ?
C53 O21 Sm4 129.5(9) . . ?
C57 O22 Sm4 173.1(10) . . ?
O3 C1 C2 103.7(15) . . ?
O3 C1 C3 107.7(18) . . ?
O3 C1 C4 107.9(17) . . ?
C3 C1 C2 104(2) . . ?
C3 C1 C4 119(2) . . ?
C4 C1 C2 113(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 107.4(12) . . ?
O4 C5 C7 106.6(12) . . ?
O4 C5 C8 109.7(13) . . ?
C6 C5 C7 111.1(16) . . ?
C6 C5 C8 111.1(15) . . ?
C8 C5 C7 110.8(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C10 109.5(14) . . ?
O5 C9 C11 105.7(15) . . ?
C11 C9 C10 108.3(19) . . ?
C12 C9 O5 110.0(16) . . ?
C12 C9 C10 109(2) . . ?
C12 C9 C11 114(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 C14 107.6(12) . . ?
O6 C13 C15 109.2(12) . . ?
O6 C13 C16 109.3(12) . . ?
C14 C13 C15 108.4(12) . . ?
C16 C13 C14 112.1(12) . . ?
C16 C13 C15 110.2(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 C18 108.5(13) . . ?
O7 C17 C19 108.9(13) . . ?
O7 C17 C20 108.7(13) . . ?
C18 C17 C20 109.4(14) . . ?
C19 C17 C18 110.3(15) . . ?
C19 C17 C20 111.0(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C22 111.0(14) . . ?
O8 C21 C23 109.5(15) . . ?
O8 C21 C24 110.6(13) . . ?
C22 C21 C24 105.9(16) . . ?
C23 C21 C22 112.0(16) . . ?
C23 C21 C24 107.6(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 C26 108.2(15) . . ?
O9 C25 C27 107.8(14) . . ?
O9 C25 C28 109.3(14) . . ?
C26 C25 C27 108.9(17) . . ?
C26 C25 C28 109.1(17) . . ?
C28 C25 C27 113.5(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C29 C30 116.1(16) . . ?
O12 C29 O10 122.4(15) . . ?
O12 C29 C30 121.4(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 C31 O13 119.9(17) . . ?
O11 C31 C32 116.6(18) . . ?
O13 C31 C32 123.6(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O16 C33 C34 106.2(19) . . ?
O16 C33 C35 109.2(16) . . ?
O16 C33 C36 107.4(16) . . ?
C34 C33 C36 110(2) . . ?
C35 C33 C34 115(2) . . ?
C35 C33 C36 108(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O17 C37 C38 111.4(15) . . ?
O17 C37 C39 105.8(15) . . ?
C38 C37 C39 106.9(17) . . ?
C40 C37 O17 109.1(15) . . ?
C40 C37 C38 116(2) . . ?
C40 C37 C39 107(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O18 C41 C42 106.7(14) . . ?
O18 C41 C43 106.3(15) . . ?
O18 C41 C44 106.9(14) . . ?
C43 C41 C42 112.3(17) . . ?
C43 C41 C44 112.2(16) . . ?
C44 C41 C42 111.9(16) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O19 C45 C46 113.7(18) . . ?
O19 C45 C47 110(2) . . ?
O19 C45 C48 115.0(19) . . ?
C46 C45 C47 96(2) . . ?
C48 C45 C46 123(2) . . ?
C48 C45 C47 94(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O20 C49 C50 107.6(18) . . ?
C51 C49 O20 108.4(18) . . ?
C51 C49 C50 107(3) . . ?
C51 C49 C52 116(3) . . ?
C52 C49 O20 111.7(16) . . ?
C52 C49 C50 106(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O21 C53 C55 108.4(16) . . ?
O21 C53 C56 107.6(15) . . ?
C54 C53 O21 107.0(14) . . ?
C54 C53 C55 111.0(19) . . ?
C54 C53 C56 111.5(18) . . ?
C55 C53 C56 111.2(18) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O22 C57 C58 107.2(13) . . ?
O22 C57 C59 110.8(14) . . ?
O22 C57 C60 107.0(14) . . ?
C58 C57 C60 109.3(15) . . ?
C59 C57 C58 111.0(16) . . ?
C59 C57 C60 111.4(15) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C1 C2 112(3) . . . . ?
U1 O3 C1 C3 -138(3) . . . . ?
U1 O3 C1 C4 -8(4) . . . . ?
U1 O4 C5 C6 -163.2(11) . . . . ?
U1 O4 C5 C7 77.7(17) . . . . ?
U1 O4 C5 C8 -42.3(18) . . . . ?
U1 O5 C9 C10 65(2) . . . . ?
U1 O5 C9 C11 -51(2) . . . . ?
U1 O5 C9 C12 -174.5(17) . . . . ?
U1 O6 C13 C14 -179.5(9) . . . . ?
U1 O6 C13 C15 -62.0(16) . . . . ?
U1 O6 C13 C16 58.6(15) . . . . ?
U2 O16 C33 C34 8(4) . . . . ?
U2 O16 C33 C35 -117(3) . . . . ?
U2 O16 C33 C36 126(3) . . . . ?
U2 O17 C37 C38 24(2) . . . . ?
U2 O17 C37 C39 -92.3(18) . . . . ?
U2 O17 C37 C40 153.3(19) . . . . ?
U2 O18 C41 C42 59.3(18) . . . . ?
U2 O18 C41 C43 -60.7(19) . . . . ?
U2 O18 C41 C44 179.2(9) . . . . ?
U2 O21 C53 C54 81.8(19) 2_665 . . . ?
U2 O21 C53 C55 -38(2) 2_665 . . . ?
U2 O21 C53 C56 -158.3(14) 2_665 . . . ?
Sm1 O5 C9 C10 -113.8(18) . . . . ?
Sm1 O5 C9 C11 129.7(14) . . . . ?
Sm1 O5 C9 C12 6(2) . . . . ?
Sm1 O6 C13 C14 -59.4(13) . . . . ?
Sm1 O6 C13 C15 58.1(15) . . . . ?
Sm1 O6 C13 C16 178.7(9) . . . . ?
Sm1 O7 C17 C18 -150.8(10) . . . . ?
Sm1 O7 C17 C19 89.1(14) . . . . ?
Sm1 O7 C17 C20 -31.9(18) . . . . ?
Sm1 O9 C25 C26 94(5) . . . . ?
Sm1 O9 C25 C27 -23(6) . . . . ?
Sm1 O9 C25 C28 -147(5) . . . . ?
Sm2 O4 C5 C6 17.0(17) . . . . ?
Sm2 O4 C5 C7 -102.2(15) . . . . ?
Sm2 O4 C5 C8 137.9(12) . . . . ?
Sm2 O6 C13 C14 60.3(13) . . . . ?
Sm2 O6 C13 C15 177.8(9) . . . . ?
Sm2 O6 C13 C16 -61.6(14) . . . . ?
Sm2 O7 C17 C18 38.1(17) . . . . ?
Sm2 O7 C17 C19 -82.0(15) . . . . ?
Sm2 O7 C17 C20 157.0(11) . . . . ?
Sm2 O8 C21 C22 -45(5) . . . . ?
Sm2 O8 C21 C23 -169(3) . . . . ?
Sm2 O8 C21 C24 73(4) . . . . ?
Sm2 O10 C29 O12 -98(4) . . . . ?
Sm2 O10 C29 C30 85(4) . . . . ?
Sm3 O12 C29 O10 -144.7(17) . . . . ?
Sm3 O12 C29 C30 32(3) . . . . ?
Sm3 O17 C37 C38 -155.4(13) . . . . ?
Sm3 O17 C37 C39 88.8(17) . . . . ?
Sm3 O17 C37 C40 -26(3) . . . . ?
Sm3 O18 C41 C42 177.2(11) . . . . ?
Sm3 O18 C41 C43 57.1(18) . . . . ?
Sm3 O18 C41 C44 -62.9(16) . . . . ?
Sm3 O19 C45 C46 -172.2(15) . . . . ?
Sm3 O19 C45 C47 82(2) . . . . ?
Sm3 O19 C45 C48 -23(4) . . . . ?
Sm4 U2 O15 Sm3 -94.1(4) 2_665 . . . ?
Sm4 O13 C31 O11 -178.0(14) . . . . ?
Sm4 O13 C31 C32 1(4) . . . . ?
Sm4 O18 C41 C42 -60.6(18) 2_665 . . . ?
Sm4 O18 C41 C43 179.3(11) 2_665 . . . ?
Sm4 O18 C41 C44 59.2(16) 2_665 . . . ?
Sm4 O19 C45 C46 16(3) 2_665 . . . ?
Sm4 O19 C45 C47 -91(2) 2_665 . . . ?
Sm4 O19 C45 C48 165.0(19) 2_665 . . . ?
Sm4 O21 C53 C54 -89.2(17) . . . . ?
Sm4 O21 C53 C55 151.1(14) . . . . ?
Sm4 O21 C53 C56 31(2) . . . . ?
O3 U1 O2 Sm1 135.5(4) . . . . ?
O3 U1 O2 Sm2 -131.6(4) . . . . ?
O4 U1 O2 Sm1 -124.2(4) . . . . ?
O4 U1 O2 Sm2 -31.4(3) . . . . ?
O5 U1 O2 Sm1 31.3(3) . . . . ?
O5 U1 O2 Sm2 124.2(4) . . . . ?
O6 U1 O2 Sm1 -46.9(3) . . . . ?
O6 U1 O2 Sm2 46.0(3) . . . . ?
O16 U2 O15 Sm3 133.8(4) . . . . ?
O16 U2 O15 Sm4 -132.1(4) . . . 2_665 ?
O17 U2 O15 Sm3 30.8(4) . . . . ?
O17 U2 O15 Sm4 124.9(4) . . . 2_665 ?
O18 U2 O15 Sm3 -47.6(3) . . . . ?
O18 U2 O15 Sm4 46.5(3) . . . 2_665 ?
O21 U2 O15 Sm3 -125.1(4) 2_665 . . . ?
O21 U2 O15 Sm4 -31.1(4) 2_665 . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.979(7)
2 0.021(7)

# start Validation Reply Form
_vrf_PLAT220_shelx_sq            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE: All atoms have been assigned correctly.
;
_vrf_PLAT242_shelx_sq            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C49 Check 
RESPONSE: This is a false alarm due to the tert-butyl moieties.
;
_vrf_PLAT342_shelx_sq            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02841 Ang.  
RESPONSE: This is due to the high thermal motion, 
despite a global rigid bond restraint.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dg122_full
_database_code_depnum_ccdc_archive 'CCDC 2110481'
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H81 Ho2 Li O11 U'
_chemical_formula_sum            'C36 H81 Ho2 Li O11 U'
_chemical_formula_weight         1264.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5390(6)
_cell_length_b                   10.9635(6)
_cell_length_c                   21.2841(13)
_cell_angle_alpha                85.160(2)
_cell_angle_beta                 88.706(2)
_cell_angle_gamma                79.534(2)
_cell_volume                     2409.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.256
_shelx_estimated_absorpt_T_min   0.153
_exptl_absorpt_coefficient_mu    6.650
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0735 after correction.
The Ratio of minimum to maximum transmission is 0.4742.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.282
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            122129
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9869
_reflns_number_total             11046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.591
_refine_diff_density_min         -3.356
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         11046
_refine_ls_number_restraints     476
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+13.7030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.42491(2) 0.33594(2) 0.23817(2) 0.01373(5) Uani 1 1 d . . . . .
Ho1 Ho 0.67608(2) 0.26875(2) 0.34259(2) 0.01317(5) Uani 1 1 d . . . . .
Ho2 Ho 0.71174(2) 0.18223(2) 0.18183(2) 0.01171(5) Uani 1 1 d . . . . .
O1 O 0.2689(3) 0.2929(4) 0.24553(17) 0.0233(8) Uani 1 1 d . . . . .
O2 O 0.5975(3) 0.3625(3) 0.23618(14) 0.0124(6) Uani 1 1 d . . . . .
O3 O 0.3547(3) 0.5175(3) 0.20196(17) 0.0229(8) Uani 1 1 d . . . . .
O4 O 0.4975(3) 0.2463(3) 0.14808(15) 0.0157(7) Uani 1 1 d . . . . .
O5 O 0.7832(3) 0.0370(3) 0.12947(16) 0.0181(7) Uani 1 1 d . . . . .
O6 O 0.7996(3) 0.3426(3) 0.15170(16) 0.0185(7) Uani 1 1 d . . . . .
O7 O 0.5590(3) 0.1473(3) 0.27319(15) 0.0164(7) Uani 1 1 d . . . . .
O8 O 0.8191(3) 0.1650(3) 0.27485(15) 0.0169(7) Uani 1 1 d . . . . .
O9 O 0.7172(4) 0.2015(4) 0.43371(16) 0.0231(8) Uani 1 1 d . . . . .
O10 O 0.7648(3) 0.4304(3) 0.31963(17) 0.0212(7) Uani 1 1 d . . . . .
O11 O 0.4549(3) 0.3557(3) 0.34200(15) 0.0197(7) Uani 1 1 d . . . . .
C4 C 0.3454(5) 0.6423(5) 0.1762(3) 0.0261(11) Uani 1 1 d . . . . .
C5 C 0.2932(7) 0.6512(6) 0.1096(3) 0.0366(14) Uani 1 1 d . . . . .
H5A H 0.353290 0.596938 0.083758 0.055 Uiso 1 1 calc R U . . .
H5B H 0.283680 0.737400 0.091273 0.055 Uiso 1 1 calc R U . . .
H5C H 0.209009 0.625065 0.110902 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2558(8) 0.7265(6) 0.2167(3) 0.052(2) Uani 1 1 d . . . . .
H6A H 0.171446 0.700718 0.219392 0.078 Uiso 1 1 calc R U . . .
H6B H 0.245854 0.812482 0.198100 0.078 Uiso 1 1 calc R U . . .
H6C H 0.291965 0.721001 0.259132 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4806(7) 0.6727(8) 0.1746(4) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.516334 0.659264 0.217235 0.086 Uiso 1 1 calc R U . . .
H7B H 0.476897 0.759808 0.158784 0.086 Uiso 1 1 calc R U . . .
H7C H 0.535683 0.618510 0.146704 0.086 Uiso 1 1 calc R U . . .
C8 C 0.4345(5) 0.2221(5) 0.0919(2) 0.0200(10) Uani 1 1 d . . . . .
C9 C 0.4462(6) 0.0823(5) 0.0905(3) 0.0359(14) Uani 1 1 d . . . . .
H9A H 0.536713 0.042361 0.095888 0.054 Uiso 1 1 calc R U . . .
H9B H 0.415088 0.063613 0.049995 0.054 Uiso 1 1 calc R U . . .
H9C H 0.394187 0.050740 0.124802 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5057(6) 0.2736(7) 0.0358(3) 0.0357(14) Uani 1 1 d . . . . .
H10A H 0.500139 0.363441 0.037800 0.054 Uiso 1 1 calc R U . . .
H10B H 0.466436 0.258036 -0.003313 0.054 Uiso 1 1 calc R U . . .
H10C H 0.596468 0.232691 0.036867 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2945(5) 0.2851(5) 0.0918(3) 0.0246(11) Uani 1 1 d . . . . .
H11A H 0.248920 0.248212 0.127006 0.037 Uiso 1 1 calc R U . . .
H11B H 0.254802 0.273871 0.051949 0.037 Uiso 1 1 calc R U . . .
H11C H 0.288929 0.374192 0.096225 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8360(5) -0.0634(5) 0.0928(3) 0.0241(11) Uani 1 1 d . . . . .
C13 C 0.9780(6) -0.1045(7) 0.1077(3) 0.0424(16) Uani 1 1 d . . . . .
H13A H 1.022590 -0.033649 0.099552 0.064 Uiso 1 1 calc R U . . .
H13B H 1.015530 -0.170763 0.081103 0.064 Uiso 1 1 calc R U . . .
H13C H 0.987833 -0.135705 0.152212 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7639(7) -0.1705(6) 0.1067(3) 0.0420(16) Uani 1 1 d . . . . .
H14A H 0.777970 -0.203806 0.150706 0.063 Uiso 1 1 calc R U . . .
H14B H 0.795661 -0.236061 0.078732 0.063 Uiso 1 1 calc R U . . .
H14C H 0.671471 -0.140719 0.099743 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8223(6) -0.0181(6) 0.0230(3) 0.0322(13) Uani 1 1 d . . . . .
H15A H 0.730803 0.010472 0.013069 0.048 Uiso 1 1 calc R U . . .
H15B H 0.857962 -0.086524 -0.002668 0.048 Uiso 1 1 calc R U . . .
H15C H 0.869232 0.050816 0.013847 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8658(5) 0.3955(5) 0.1003(2) 0.0202(10) Uani 1 1 d . . . . .
C17 C 0.9631(5) 0.4660(5) 0.1259(3) 0.0262(11) Uani 1 1 d . . . . .
H17A H 0.917738 0.532202 0.150591 0.039 Uiso 1 1 calc R U . . .
H17B H 1.008974 0.502530 0.090613 0.039 Uiso 1 1 calc R U . . .
H17C H 1.025174 0.408353 0.152769 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7684(6) 0.4850(6) 0.0591(3) 0.0327(13) Uani 1 1 d . . . . .
H18A H 0.704275 0.440066 0.043868 0.049 Uiso 1 1 calc R U . . .
H18B H 0.813086 0.520185 0.022997 0.049 Uiso 1 1 calc R U . . .
H18C H 0.724992 0.552182 0.083750 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9344(6) 0.2934(5) 0.0612(3) 0.0302(12) Uani 1 1 d . . . . .
H19A H 0.995970 0.234410 0.087764 0.045 Uiso 1 1 calc R U . . .
H19B H 0.980660 0.330191 0.026208 0.045 Uiso 1 1 calc R U . . .
H19C H 0.870913 0.249687 0.044514 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5358(5) 0.0237(5) 0.2930(2) 0.0206(10) Uani 1 1 d . . . . .
C21 C 0.6130(6) -0.0672(5) 0.2503(3) 0.0256(11) Uani 1 1 d . . . . .
H21A H 0.588284 -0.041859 0.206323 0.038 Uiso 1 1 calc R U . . .
H21B H 0.595147 -0.150932 0.261745 0.038 Uiso 1 1 calc R U . . .
H21C H 0.705253 -0.067437 0.255143 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5839(5) -0.0087(5) 0.3605(3) 0.0246(11) Uani 1 1 d . . . . .
H22A H 0.676256 -0.006075 0.361857 0.037 Uiso 1 1 calc R U . . .
H22B H 0.569868 -0.092519 0.375043 0.037 Uiso 1 1 calc R U . . .
H22C H 0.536561 0.051514 0.388030 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3944(5) 0.0176(5) 0.2899(3) 0.0301(12) Uani 1 1 d . . . . .
H23A H 0.345681 0.074828 0.318452 0.045 Uiso 1 1 calc R U . . .
H23B H 0.381766 -0.067440 0.302486 0.045 Uiso 1 1 calc R U . . .
H23C H 0.363874 0.041436 0.246664 0.045 Uiso 1 1 calc R U . . .
C24 C 0.9519(5) 0.1087(5) 0.2851(2) 0.0166(9) Uani 1 1 d . . . . .
C25 C 1.0302(5) 0.1239(5) 0.2247(2) 0.0230(11) Uani 1 1 d . . . . .
H25A H 0.993617 0.086134 0.190817 0.035 Uiso 1 1 calc R U . . .
H25B H 1.119879 0.082734 0.231779 0.035 Uiso 1 1 calc R U . . .
H25C H 1.027314 0.212640 0.212659 0.035 Uiso 1 1 calc R U . . .
C26 C 0.9595(6) -0.0302(5) 0.3041(3) 0.0309(13) Uani 1 1 d . . . . .
H26A H 0.909252 -0.040781 0.342901 0.046 Uiso 1 1 calc R U . . .
H26B H 1.049706 -0.069504 0.311407 0.046 Uiso 1 1 calc R U . . .
H26C H 0.924328 -0.069296 0.270331 0.046 Uiso 1 1 calc R U . . .
C27 C 1.0073(5) 0.1713(6) 0.3367(3) 0.0270(12) Uani 1 1 d . . . . .
H27A H 1.002267 0.259983 0.323747 0.040 Uiso 1 1 calc R U . . .
H27B H 1.097668 0.132298 0.343881 0.040 Uiso 1 1 calc R U . . .
H27C H 0.957684 0.161978 0.375785 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7542(6) 0.1444(6) 0.4944(2) 0.0293(12) Uani 1 1 d . . . . .
C29 C 0.8146(8) 0.0085(7) 0.4884(3) 0.0533(19) Uani 1 1 d . . . . .
H29A H 0.751793 -0.034023 0.470146 0.080 Uiso 1 1 calc R U . . .
H29B H 0.839745 -0.032008 0.530234 0.080 Uiso 1 1 calc R U . . .
H29C H 0.891033 0.004036 0.461034 0.080 Uiso 1 1 calc R U . . .
C30 C 0.8492(8) 0.2101(7) 0.5222(3) 0.053(2) Uani 1 1 d . . . . .
H30A H 0.928406 0.200530 0.496649 0.080 Uiso 1 1 calc R U . . .
H30B H 0.869359 0.174258 0.565346 0.080 Uiso 1 1 calc R U . . .
H30C H 0.812239 0.298751 0.522853 0.080 Uiso 1 1 calc R U . . .
C31 C 0.6329(8) 0.1510(12) 0.5356(4) 0.091(4) Uani 1 1 d . . . . .
H31A H 0.598502 0.238038 0.542736 0.137 Uiso 1 1 calc R U . . .
H31B H 0.654439 0.103318 0.576184 0.137 Uiso 1 1 calc R U . . .
H31C H 0.567895 0.116013 0.514341 0.137 Uiso 1 1 calc R U . . .
C32 C 0.8088(5) 0.5291(5) 0.3458(3) 0.0241(11) Uani 1 1 d . . . . .
C33 C 0.8873(6) 0.4815(6) 0.4049(3) 0.0381(15) Uani 1 1 d . . . . .
H33A H 0.834183 0.441165 0.435650 0.057 Uiso 1 1 calc R U . . .
H33B H 0.914718 0.551462 0.423275 0.057 Uiso 1 1 calc R U . . .
H33C H 0.963441 0.421237 0.393953 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8922(7) 0.5875(6) 0.2970(3) 0.0414(16) Uani 1 1 d . . . . .
H34A H 0.964470 0.524074 0.284730 0.062 Uiso 1 1 calc R U . . .
H34B H 0.925527 0.654683 0.314904 0.062 Uiso 1 1 calc R U . . .
H34C H 0.840217 0.621223 0.259751 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6937(7) 0.6263(6) 0.3638(3) 0.0395(15) Uani 1 1 d . . . . .
H35A H 0.635986 0.649963 0.327656 0.059 Uiso 1 1 calc R U . . .
H35B H 0.724390 0.699943 0.376216 0.059 Uiso 1 1 calc R U . . .
H35C H 0.646825 0.591398 0.399212 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3611(5) 0.3894(5) 0.3917(2) 0.0232(11) Uani 1 1 d . . . . .
C37 C 0.3129(8) 0.2754(7) 0.4190(4) 0.0502(19) Uani 1 1 d . . . . .
H37A H 0.273464 0.238728 0.385666 0.075 Uiso 1 1 calc R U . . .
H37B H 0.248524 0.298262 0.451939 0.075 Uiso 1 1 calc R U . . .
H37C H 0.385241 0.214695 0.437286 0.075 Uiso 1 1 calc R U . . .
C38 C 0.4296(6) 0.4453(7) 0.4413(3) 0.0361(15) Uani 1 1 d . . . . .
H38A H 0.506279 0.385796 0.455842 0.054 Uiso 1 1 calc R U . . .
H38B H 0.371067 0.463910 0.477071 0.054 Uiso 1 1 calc R U . . .
H38C H 0.455447 0.522149 0.422956 0.054 Uiso 1 1 calc R U . . .
C39 C 0.2521(6) 0.4883(7) 0.3640(3) 0.0445(17) Uani 1 1 d . . . . .
H39A H 0.287314 0.560352 0.345833 0.067 Uiso 1 1 calc R U . . .
H39B H 0.189759 0.514215 0.397382 0.067 Uiso 1 1 calc R U . . .
H39C H 0.208888 0.454122 0.331094 0.067 Uiso 1 1 calc R U . . .
Li1 Li 0.7683(10) 0.4231(10) 0.2284(5) 0.034(2) 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
U1 O1 1.791(4) . ?
U1 O2 1.892(3) . ?
U1 O3 2.082(4) . ?
U1 O4 2.281(3) . ?
U1 O7 2.357(3) . ?
U1 O11 2.273(3) . ?
Ho1 O2 2.501(3) . ?
Ho1 O7 2.547(3) . ?
Ho1 O8 2.280(3) . ?
Ho1 O9 2.043(3) . ?
Ho1 O10 2.166(3) . ?
Ho1 O11 2.353(3) . ?
Ho2 O2 2.480(3) . ?
Ho2 O4 2.350(3) . ?
Ho2 O5 2.042(3) . ?
Ho2 O6 2.176(3) . ?
Ho2 O7 2.545(3) . ?
Ho2 O8 2.279(3) . ?
O2 Li1 2.028(10) . ?
O3 C4 1.417(6) . ?
O4 C8 1.447(5) . ?
O5 C12 1.425(6) . ?
O6 C16 1.423(6) . ?
O6 Li1 1.916(10) . ?
O7 C20 1.447(6) . ?
O8 C24 1.437(6) . ?
O9 C28 1.418(6) . ?
O10 C32 1.411(6) . ?
O10 Li1 1.948(10) . ?
O11 C36 1.456(6) . ?
C4 C5 1.521(8) . ?
C4 C6 1.507(8) . ?
C4 C7 1.520(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.518(8) . ?
C8 C10 1.518(8) . ?
C8 C11 1.512(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.515(8) . ?
C12 C14 1.516(8) . ?
C12 C15 1.528(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.526(7) . ?
C16 C18 1.522(8) . ?
C16 C19 1.518(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.520(7) . ?
C20 C22 1.526(7) . ?
C20 C23 1.506(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.526(7) . ?
C24 C26 1.531(7) . ?
C24 C27 1.525(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.525(10) . ?
C28 C30 1.494(9) . ?
C28 C31 1.529(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.523(8) . ?
C32 C34 1.521(8) . ?
C32 C35 1.528(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.501(9) . ?
C36 C38 1.521(7) . ?
C36 C39 1.521(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 172.90(15) . . ?
O1 U1 O3 94.47(16) . . ?
O1 U1 O4 100.28(14) . . ?
O1 U1 O7 101.12(14) . . ?
O1 U1 O11 97.52(14) . . ?
O2 U1 O3 92.52(14) . . ?
O2 U1 O4 79.60(12) . . ?
O2 U1 O7 71.93(12) . . ?
O2 U1 O11 79.61(12) . . ?
O3 U1 O4 100.60(13) . . ?
O3 U1 O7 164.33(13) . . ?
O3 U1 O11 103.51(14) . . ?
O4 U1 O7 75.26(12) . . ?
O11 U1 O4 148.65(12) . . ?
O11 U1 O7 76.11(12) . . ?
O2 Ho1 O7 59.99(10) . . ?
O8 Ho1 O2 76.38(11) . . ?
O8 Ho1 O7 70.18(11) . . ?
O8 Ho1 O11 136.26(11) . . ?
O9 Ho1 O2 172.61(13) . . ?
O9 Ho1 O7 119.37(13) . . ?
O9 Ho1 O8 110.62(14) . . ?
O9 Ho1 O10 109.52(14) . . ?
O9 Ho1 O11 105.63(13) . . ?
O10 Ho1 O2 72.36(12) . . ?
O10 Ho1 O7 130.73(12) . . ?
O10 Ho1 O8 87.98(13) . . ?
O10 Ho1 O11 102.35(13) . . ?
O11 Ho1 O2 67.02(11) . . ?
O11 Ho1 O7 71.14(11) . . ?
O2 Ho2 O7 60.28(10) . . ?
O4 Ho2 O2 67.58(10) . . ?
O4 Ho2 O7 70.60(11) . . ?
O5 Ho2 O2 171.97(12) . . ?
O5 Ho2 O4 104.43(12) . . ?
O5 Ho2 O6 110.11(13) . . ?
O5 Ho2 O7 118.86(12) . . ?
O5 Ho2 O8 110.74(13) . . ?
O6 Ho2 O2 71.96(12) . . ?
O6 Ho2 O4 102.71(12) . . ?
O6 Ho2 O7 130.78(12) . . ?
O6 Ho2 O8 88.81(12) . . ?
O8 Ho2 O2 76.82(11) . . ?
O8 Ho2 O4 136.39(11) . . ?
O8 Ho2 O7 70.24(11) . . ?
U1 O2 Ho1 101.80(13) . . ?
U1 O2 Ho2 102.37(13) . . ?
U1 O2 Li1 169.6(4) . . ?
Ho2 O2 Ho1 93.25(10) . . ?
Li1 O2 Ho1 85.1(3) . . ?
Li1 O2 Ho2 84.8(3) . . ?
C4 O3 U1 163.4(3) . . ?
U1 O4 Ho2 95.44(11) . . ?
C8 O4 U1 133.6(3) . . ?
C8 O4 Ho2 130.6(3) . . ?
C12 O5 Ho2 178.6(3) . . ?
C16 O6 Ho2 142.7(3) . . ?
C16 O6 Li1 120.7(4) . . ?
Li1 O6 Ho2 96.6(3) . . ?
U1 O7 Ho1 88.69(11) . . ?
U1 O7 Ho2 88.62(11) . . ?
Ho2 O7 Ho1 90.64(10) . . ?
C20 O7 U1 133.9(3) . . ?
C20 O7 Ho1 122.2(3) . . ?
C20 O7 Ho2 120.8(3) . . ?
Ho2 O8 Ho1 105.13(13) . . ?
C24 O8 Ho1 128.8(3) . . ?
C24 O8 Ho2 125.8(3) . . ?
C28 O9 Ho1 174.1(4) . . ?
C32 O10 Ho1 143.5(3) . . ?
C32 O10 Li1 119.4(4) . . ?
Li1 O10 Ho1 97.0(3) . . ?
U1 O11 Ho1 95.72(12) . . ?
C36 O11 U1 130.2(3) . . ?
C36 O11 Ho1 133.2(3) . . ?
O3 C4 C5 108.1(4) . . ?
O3 C4 C6 109.0(5) . . ?
O3 C4 C7 107.5(5) . . ?
C6 C4 C5 110.6(5) . . ?
C6 C4 C7 111.4(6) . . ?
C7 C4 C5 110.2(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O4 C8 C9 108.4(4) . . ?
O4 C8 C10 107.0(4) . . ?
O4 C8 C11 110.3(4) . . ?
C9 C8 C10 109.9(5) . . ?
C11 C8 C9 110.8(5) . . ?
C11 C8 C10 110.4(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 109.3(4) . . ?
O5 C12 C14 110.0(5) . . ?
O5 C12 C15 108.7(4) . . ?
C13 C12 C14 110.6(5) . . ?
C13 C12 C15 108.8(5) . . ?
C14 C12 C15 109.3(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 C17 109.2(4) . . ?
O6 C16 C18 109.1(4) . . ?
O6 C16 C19 109.8(4) . . ?
C18 C16 C17 109.6(4) . . ?
C19 C16 C17 110.1(5) . . ?
C19 C16 C18 109.0(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 C21 108.3(4) . . ?
O7 C20 C22 107.8(4) . . ?
O7 C20 C23 111.2(4) . . ?
C21 C20 C22 109.2(4) . . ?
C23 C20 C21 110.0(4) . . ?
C23 C20 C22 110.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 C25 110.2(4) . . ?
O8 C24 C26 108.8(4) . . ?
O8 C24 C27 109.6(4) . . ?
C25 C24 C26 109.0(4) . . ?
C27 C24 C25 108.8(4) . . ?
C27 C24 C26 110.4(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C28 C29 108.9(5) . . ?
O9 C28 C30 110.0(5) . . ?
O9 C28 C31 108.0(5) . . ?
C29 C28 C31 109.4(7) . . ?
C30 C28 C29 109.9(6) . . ?
C30 C28 C31 110.6(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 C33 110.5(4) . . ?
O10 C32 C34 108.5(4) . . ?
O10 C32 C35 109.8(5) . . ?
C33 C32 C35 108.4(5) . . ?
C34 C32 C33 109.8(5) . . ?
C34 C32 C35 109.9(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O11 C36 C37 109.4(5) . . ?
O11 C36 C38 107.1(4) . . ?
O11 C36 C39 108.6(4) . . ?
C37 C36 C38 111.2(5) . . ?
C37 C36 C39 111.8(6) . . ?
C38 C36 C39 108.7(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 Li1 O2 88.2(4) . . ?
O6 Li1 O10 155.0(7) . . ?
O10 Li1 O2 88.2(4) . . ?

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
U1 O3 C4 C5 112.6(11) . . . . ?
U1 O3 C4 C6 -127.1(11) . . . . ?
U1 O3 C4 C7 -6.3(14) . . . . ?
U1 O4 C8 C9 -112.6(5) . . . . ?
U1 O4 C8 C10 128.9(4) . . . . ?
U1 O4 C8 C11 8.8(6) . . . . ?
U1 O7 C20 C21 121.2(4) . . . . ?
U1 O7 C20 C22 -120.7(4) . . . . ?
U1 O7 C20 C23 0.2(6) . . . . ?
U1 O11 C36 C37 85.0(6) . . . . ?
U1 O11 C36 C38 -154.5(4) . . . . ?
U1 O11 C36 C39 -37.2(6) . . . . ?
Ho1 O7 C20 C21 -114.1(4) . . . . ?
Ho1 O7 C20 C22 3.9(5) . . . . ?
Ho1 O7 C20 C23 124.8(4) . . . . ?
Ho1 O8 C24 C25 -144.2(3) . . . . ?
Ho1 O8 C24 C26 96.4(4) . . . . ?
Ho1 O8 C24 C27 -24.4(6) . . . . ?
Ho1 O10 C32 C33 45.4(8) . . . . ?
Ho1 O10 C32 C34 165.8(5) . . . . ?
Ho1 O10 C32 C35 -74.1(7) . . . . ?
Ho1 O11 C36 C37 -81.5(6) . . . . ?
Ho1 O11 C36 C38 39.1(6) . . . . ?
Ho1 O11 C36 C39 156.3(4) . . . . ?
Ho2 O4 C8 C9 58.9(6) . . . . ?
Ho2 O4 C8 C10 -59.6(6) . . . . ?
Ho2 O4 C8 C11 -179.7(3) . . . . ?
Ho2 O6 C16 C17 -146.4(4) . . . . ?
Ho2 O6 C16 C18 93.8(6) . . . . ?
Ho2 O6 C16 C19 -25.6(7) . . . . ?
Ho2 O7 C20 C21 -1.1(5) . . . . ?
Ho2 O7 C20 C22 116.9(4) . . . . ?
Ho2 O7 C20 C23 -122.2(4) . . . . ?
Ho2 O8 C24 C25 30.2(5) . . . . ?
Ho2 O8 C24 C26 -89.2(4) . . . . ?
Ho2 O8 C24 C27 150.0(3) . . . . ?
O3 U1 O2 Ho1 133.80(13) . . . . ?
O3 U1 O2 Ho2 -130.17(13) . . . . ?
O3 U1 O2 Li1 2.7(18) . . . . ?
O4 U1 O2 Ho1 -125.88(13) . . . . ?
O4 U1 O2 Ho2 -29.84(12) . . . . ?
O4 U1 O2 Li1 103.0(18) . . . . ?
O7 U1 O2 Ho1 -48.13(11) . . . . ?
O7 U1 O2 Ho2 47.91(11) . . . . ?
O7 U1 O2 Li1 -179.4(19) . . . . ?
O11 U1 O2 Ho1 30.52(12) . . . . ?
O11 U1 O2 Ho2 126.55(14) . . . . ?
O11 U1 O2 Li1 -100.6(18) . . . . ?
Li1 O6 C16 C17 31.5(7) . . . . ?
Li1 O6 C16 C18 -88.3(6) . . . . ?
Li1 O6 C16 C19 152.4(5) . . . . ?
Li1 O10 C32 C33 -139.2(6) . . . . ?
Li1 O10 C32 C34 -18.8(7) . . . . ?
Li1 O10 C32 C35 101.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT972_mo_dg122_full       
;
PROBLEM: Check Calcd Resid. Dens.  1.30A   From O1             -3.63 eA-3  
RESPONSE: This alert is due to poor crystal quality. 
The data was checked for missed 
twinning and higher
metric spacegroup symmetry, 
however, this showed no errors.
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dg120_full2a
_database_code_depnum_ccdc_archive 'CCDC 2110478'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H92 Ho3 O14 U'
_chemical_formula_sum            'C40 H92 Ho3 O14 U'
_chemical_formula_weight         1529.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ho Ho -0.2175 4.6783 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.0962(5)
_cell_length_b                   22.0046(8)
_cell_length_c                   17.7241(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5497.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.297
_cell_measurement_theta_min      2.869
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.259
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0981 before and 0.0836 after correction. The Ratio of minimum to maximum transmission is 0.7120. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            232734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         1.846
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7207
_reflns_number_total             7578
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         7578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+25.2328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H9A(0.5) H9B(0.5) H15A(0.5) H15B(0.5) H15C(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5)
3.a Rotating group:
 O9(H9A,H9B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.43396(2) 0.250000 0.08396(2) 0.01478(4) Uani 1 2 d S T P . .
Ho1 Ho 0.34757(2) 0.32874(2) -0.08603(2) 0.01359(4) Uani 1 1 d . . . . .
Ho2 Ho 0.15880(2) 0.250000 -0.00576(2) 0.01496(5) Uani 1 2 d S T P . .
O1 O 0.3276(2) 0.250000 0.01389(16) 0.0136(5) Uani 1 2 d S T P . .
O2 O 0.5430(2) 0.250000 0.1360(2) 0.0251(7) Uani 1 2 d S T P . .
O3 O 0.37156(16) 0.31869(11) 0.15361(13) 0.0213(5) Uani 1 1 d . . . . .
O4 O 0.47497(15) 0.32580(10) -0.00209(13) 0.0178(4) Uani 1 1 d . . . . .
O5 O 0.35460(16) 0.39672(10) -0.16517(13) 0.0206(4) Uani 1 1 d . . . . .
O6 O 0.2400(2) 0.250000 -0.12050(16) 0.0144(5) Uani 1 2 d S T P . .
O7 O 0.20932(15) 0.34759(10) -0.02236(13) 0.0183(4) Uani 1 1 d . . . . .
O8 O 0.0153(2) 0.250000 -0.01460(19) 0.0246(7) Uani 1 2 d S T P . .
O9 O 0.1749(3) 0.250000 0.1326(2) 0.0402(10) Uani 1 2 d S T P . .
H9A H 0.121582 0.261917 0.153274 0.060 Uiso 0.5 1 d GR . . . .
H9B H 0.216179 0.277602 0.146364 0.060 Uiso 0.5 1 d GR . . . .
O10 O 0.4274(2) 0.250000 -0.13800(18) 0.0166(6) Uani 1 2 d S T P . .
C1 C 0.3796(2) 0.35660(16) 0.21897(18) 0.0222(6) Uani 1 1 d . . . . .
C2 C 0.3788(3) 0.42292(18) 0.1949(2) 0.0344(8) Uani 1 1 d . . . . .
H2A H 0.430357 0.430164 0.158899 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.387549 0.448893 0.239227 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.317894 0.432431 0.170919 0.052 Uiso 1 1 calc GR . . . .
C3 C 0.2949(3) 0.34419(18) 0.2704(2) 0.0292(7) Uani 1 1 d . . . . .
H3A H 0.236149 0.354826 0.243939 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.300559 0.368756 0.316253 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.293688 0.301010 0.283870 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.4721(3) 0.3434(2) 0.2607(2) 0.0379(9) Uani 1 1 d . . . . .
H4A H 0.473995 0.300386 0.275180 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.475730 0.368701 0.306121 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.526036 0.352503 0.227715 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.5573(2) 0.36437(14) -0.01287(19) 0.0192(6) Uani 1 1 d . . . . .
C6 C 0.5239(3) 0.42938(17) -0.0152(2) 0.0296(7) Uani 1 1 d . . . . .
H6A H 0.479586 0.434708 -0.057228 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.578561 0.456368 -0.022112 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.491971 0.439370 0.032337 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.6033(3) 0.34728(18) -0.0876(2) 0.0307(8) Uani 1 1 d . . . . .
H7A H 0.626188 0.305278 -0.085111 0.046 Uiso 1 1 calc GR . . . .
H7B H 0.656752 0.374590 -0.097641 0.046 Uiso 1 1 calc GR . . . .
H7C H 0.556530 0.350974 -0.128295 0.046 Uiso 1 1 calc GR . . . .
C8 C 0.6289(3) 0.35626(19) 0.0511(2) 0.0332(8) Uani 1 1 d . . . . .
H8A H 0.599402 0.367733 0.099067 0.050 Uiso 1 1 calc GR . . . .
H8B H 0.684243 0.382176 0.041812 0.050 Uiso 1 1 calc GR . . . .
H8C H 0.649026 0.313665 0.053360 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.3644(2) 0.44079(15) -0.22229(19) 0.0220(6) Uani 1 1 d . . . . .
C10 C 0.2890(3) 0.43114(18) -0.2827(2) 0.0349(9) Uani 1 1 d . . . . .
H10A H 0.297014 0.390858 -0.305365 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.295493 0.462369 -0.321763 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.225865 0.434005 -0.259746 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.4634(3) 0.43529(19) -0.2569(3) 0.0384(10) Uani 1 1 d . . . . .
H11A H 0.511302 0.442430 -0.217830 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.470599 0.465489 -0.297108 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.471612 0.394434 -0.277876 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.3527(3) 0.50416(16) -0.1884(2) 0.0301(8) Uani 1 1 d . . . . .
H12A H 0.288782 0.508245 -0.167267 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.362122 0.534817 -0.227782 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.399747 0.510083 -0.148320 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.1894(3) 0.250000 -0.1922(2) 0.0182(8) Uani 1 2 d S T P . .
C14 C 0.1274(3) 0.30657(16) -0.19613(19) 0.0239(6) Uani 1 1 d . . . . .
H14A H 0.084339 0.307315 -0.152703 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.090199 0.305903 -0.242857 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.167590 0.342880 -0.195353 0.036 Uiso 1 1 calc GR . . . .
C15 C 0.2611(3) 0.250000 -0.2565(2) 0.0207(9) Uani 1 2 d S T P . .
H15A H 0.302327 0.285685 -0.252065 0.031 Uiso 0.5 1 calc GR . . A -1
H15B H 0.227470 0.251321 -0.304866 0.031 Uiso 0.5 1 calc GR . . A -1
H15C H 0.299655 0.212994 -0.253950 0.031 Uiso 0.5 1 calc GR . . A -1
C16 C 0.1728(2) 0.40590(15) -0.00118(17) 0.0187(6) Uani 1 1 d . . . . .
C17 C 0.1200(3) 0.39972(18) 0.0738(2) 0.0298(8) Uani 1 1 d . . . . .
H17A H 0.068114 0.370437 0.068134 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.094099 0.439316 0.088452 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.164007 0.385452 0.112729 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.1066(3) 0.42938(19) -0.0618(2) 0.0312(8) Uani 1 1 d . . . . .
H18A H 0.140820 0.432060 -0.109824 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.083314 0.469765 -0.047618 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.052762 0.401531 -0.067264 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.2564(3) 0.44942(17) 0.0081(2) 0.0270(7) Uani 1 1 d . . . . .
H19A H 0.301462 0.432519 0.044661 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.233380 0.488802 0.026272 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.288171 0.454831 -0.040624 0.041 Uiso 1 1 calc GR . . . .
C20 C -0.0846(3) 0.250000 -0.0191(3) 0.0269(10) Uani 1 2 d S T P . .
C21 C -0.1181(3) 0.3056(3) -0.0623(4) 0.071(2) Uani 1 1 d . . . . .
H21A H -0.099028 0.342440 -0.035173 0.106 Uiso 1 1 calc GR . . . .
H21B H -0.187309 0.304578 -0.067009 0.106 Uiso 1 1 calc GR . . . .
H21C H -0.089427 0.305710 -0.112729 0.106 Uiso 1 1 calc GR . . . .
C22 C -0.1231(4) 0.250000 0.0585(3) 0.055(2) Uani 1 2 d S T P . .
H22A H -0.191123 0.240946 0.056924 0.082 Uiso 0.5 1 calc GR . . B -1
H22B H -0.113206 0.290035 0.081384 0.082 Uiso 0.5 1 calc GR . . B -1
H22C H -0.090436 0.219019 0.088531 0.082 Uiso 0.5 1 calc GR . . B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.946(3) . ?
U1 O2 1.792(3) . ?
U1 O3 2.141(2) . ?
U1 O3 2.141(2) 8_565 ?
U1 O4 2.333(2) . ?
U1 O4 2.333(2) 8_565 ?
Ho1 O1 2.493(2) . ?
Ho1 O4 2.333(2) . ?
Ho1 O5 2.053(2) . ?
Ho1 O6 2.382(2) . ?
Ho1 O7 2.290(2) . ?
Ho1 O10 2.262(2) . ?
Ho2 Ho2 0.0000(4) 8_565 ?
Ho2 O1 2.405(3) . ?
Ho2 O6 2.333(3) . ?
Ho2 O7 2.281(2) 8_565 ?
Ho2 O7 2.281(2) . ?
Ho2 O8 2.029(3) . ?
Ho2 O9 2.462(4) . ?
O3 C1 1.432(4) . ?
O4 C5 1.451(4) . ?
O5 C9 1.409(4) . ?
O6 C13 1.457(5) . ?
O7 C16 1.433(4) . ?
O8 C20 1.410(5) . ?
C1 C2 1.521(5) . ?
C1 C3 1.526(5) . ?
C1 C4 1.528(5) . ?
C5 C6 1.507(5) . ?
C5 C7 1.522(5) . ?
C5 C8 1.528(5) . ?
C9 C10 1.524(5) . ?
C9 C11 1.528(5) . ?
C9 C12 1.528(5) . ?
C13 C14 1.523(4) . ?
C13 C14 1.523(4) 8_565 ?
C13 C15 1.523(6) . ?
C16 C17 1.528(5) . ?
C16 C18 1.514(5) . ?
C16 C19 1.528(5) . ?
C20 C21 1.519(6) . ?
C20 C21 1.519(6) 8_565 ?
C20 C22 1.479(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O3 92.95(9) . . ?
O1 U1 O3 92.95(9) . 8_565 ?
O1 U1 O4 76.92(8) . 8_565 ?
O1 U1 O4 76.92(8) . . ?
O2 U1 O1 171.35(14) . . ?
O2 U1 O3 93.17(10) . 8_565 ?
O2 U1 O3 93.17(10) . . ?
O2 U1 O4 97.14(10) . 8_565 ?
O2 U1 O4 97.14(10) . . ?
O3 U1 O3 89.83(13) 8_565 . ?
O3 U1 O4 88.51(9) . . ?
O3 U1 O4 169.63(8) . 8_565 ?
O3 U1 O4 88.51(9) 8_565 8_565 ?
O3 U1 O4 169.63(8) 8_565 . ?
O4 U1 O4 91.28(11) 8_565 . ?
O4 Ho1 O1 67.33(8) . . ?
O4 Ho1 O6 129.30(8) . . ?
O5 Ho1 O1 175.56(9) . . ?
O5 Ho1 O4 114.76(9) . . ?
O5 Ho1 O6 112.67(9) . . ?
O5 Ho1 O7 104.23(8) . . ?
O5 Ho1 O10 104.82(9) . . ?
O6 Ho1 O1 66.74(8) . . ?
O7 Ho1 O1 71.33(8) . . ?
O7 Ho1 O4 110.24(8) . . ?
O7 Ho1 O6 73.51(9) . . ?
O10 Ho1 O1 79.23(8) . . ?
O10 Ho1 O4 81.69(10) . . ?
O10 Ho1 O6 69.84(9) . . ?
O10 Ho1 O7 139.71(8) . . ?
Ho2 Ho2 Ho1 0(2) 8_565 8_565 ?
Ho2 Ho2 O1 0(9) 8_565 . ?
Ho2 Ho2 O6 0(10) 8_565 . ?
Ho2 Ho2 O7 0(10) 8_565 . ?
Ho2 Ho2 O7 0(10) 8_565 8_565 ?
Ho2 Ho2 O8 0(10) 8_565 . ?
Ho2 Ho2 O9 0(10) 8_565 . ?
O1 Ho2 Ho1 45.77(5) . 8_565 ?
O1 Ho2 O9 76.40(12) . . ?
O6 Ho2 Ho1 43.00(5) . 8_565 ?
O6 Ho2 O1 68.96(10) . . ?
O6 Ho2 O9 145.36(12) . . ?
O7 Ho2 Ho1 40.52(5) 8_565 8_565 ?
O7 Ho2 Ho1 100.21(5) . 8_565 ?
O7 Ho2 O1 73.13(6) 8_565 . ?
O7 Ho2 O1 73.13(6) . . ?
O7 Ho2 O6 74.60(6) . . ?
O7 Ho2 O6 74.60(6) 8_565 . ?
O7 Ho2 O7 140.52(11) 8_565 . ?
O7 Ho2 O9 95.73(7) . . ?
O7 Ho2 O9 95.73(7) 8_565 . ?
O8 Ho2 Ho1 136.96(7) . 8_565 ?
O8 Ho2 O1 176.11(12) . . ?
O8 Ho2 O6 114.93(12) . . ?
O8 Ho2 O7 107.53(6) . . ?
O8 Ho2 O7 107.53(6) . 8_565 ?
O8 Ho2 O9 99.71(14) . . ?
O9 Ho2 Ho1 109.68(9) . 8_565 ?
U1 O1 Ho1 111.49(9) . 8_565 ?
U1 O1 Ho1 111.49(9) . . ?
U1 O1 Ho2 148.68(15) . 8_565 ?
U1 O1 Ho2 148.68(15) . . ?
Ho1 O1 Ho1 88.03(9) 8_565 . ?
Ho2 O1 Ho1 90.50(8) 8_565 8_565 ?
Ho2 O1 Ho1 90.50(8) . . ?
Ho2 O1 Ho1 90.50(8) . 8_565 ?
Ho2 O1 Ho1 90.50(8) 8_565 . ?
Ho2 O1 Ho2 0.000(9) 8_565 . ?
C1 O3 U1 147.7(2) . . ?
U1 O4 Ho1 104.24(8) . . ?
C5 O4 U1 134.64(19) . . ?
C5 O4 Ho1 121.05(18) . . ?
C9 O5 Ho1 175.8(2) . . ?
Ho1 O6 Ho1 93.31(10) . 8_565 ?
Ho2 O6 Ho1 95.09(8) 8_565 8_565 ?
Ho2 O6 Ho1 95.09(8) . 8_565 ?
Ho2 O6 Ho1 95.09(8) . . ?
Ho2 O6 Ho1 95.09(8) 8_565 . ?
Ho2 O6 Ho2 0.000(8) 8_565 . ?
C13 O6 Ho1 122.34(13) . 8_565 ?
C13 O6 Ho1 122.34(13) . . ?
C13 O6 Ho2 121.4(2) . . ?
C13 O6 Ho2 121.4(2) . 8_565 ?
Ho2 O7 Ho1 99.13(8) . . ?
Ho2 O7 Ho1 99.13(8) 8_565 . ?
Ho2 O7 Ho2 0.000(13) 8_565 . ?
C16 O7 Ho1 126.69(18) . . ?
C16 O7 Ho2 134.17(18) . . ?
C16 O7 Ho2 134.17(18) . 8_565 ?
Ho2 O8 Ho2 0.000(11) 8_565 . ?
C20 O8 Ho2 178.8(3) . 8_565 ?
C20 O8 Ho2 178.8(3) . . ?
Ho2 O9 Ho2 0.000(8) 8_565 . ?
Ho1 O10 Ho1 99.98(12) 8_565 . ?
O3 C1 C2 109.3(3) . . ?
O3 C1 C3 108.5(3) . . ?
O3 C1 C4 110.4(3) . . ?
C2 C1 C3 109.5(3) . . ?
C2 C1 C4 109.0(3) . . ?
C3 C1 C4 110.1(3) . . ?
O4 C5 C6 108.0(3) . . ?
O4 C5 C7 108.1(3) . . ?
O4 C5 C8 111.3(3) . . ?
C6 C5 C7 110.1(3) . . ?
C6 C5 C8 109.7(3) . . ?
C7 C5 C8 109.6(3) . . ?
O5 C9 C10 109.9(3) . . ?
O5 C9 C11 108.9(3) . . ?
O5 C9 C12 109.6(3) . . ?
C10 C9 C11 110.1(3) . . ?
C10 C9 C12 109.2(3) . . ?
C12 C9 C11 109.2(3) . . ?
O6 C13 C14 108.7(2) . 8_565 ?
O6 C13 C14 108.7(2) . . ?
O6 C13 C15 109.2(3) . . ?
C14 C13 C14 109.6(4) . 8_565 ?
C14 C13 C15 110.3(2) 8_565 . ?
C14 C13 C15 110.3(2) . . ?
O7 C16 C17 108.8(3) . . ?
O7 C16 C18 110.0(3) . . ?
O7 C16 C19 108.2(3) . . ?
C17 C16 C19 109.7(3) . . ?
C18 C16 C17 110.3(3) . . ?
C18 C16 C19 109.8(3) . . ?
O8 C20 C21 109.8(3) . . ?
O8 C20 C21 109.8(3) . 8_565 ?
O8 C20 C22 108.3(4) . . ?
C21 C20 C21 107.4(7) 8_565 . ?
C22 C20 C21 110.8(4) . 8_565 ?
C22 C20 C21 110.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_mo_dg120_full2a     
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9A      .     Please Check 
RESPONSE: This is an inherent feature of the 
sterics of this molecule, hence the alert.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dg043_ugd_fa_sq
_database_code_depnum_ccdc_archive 'CCDC 2110475'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H132 Gd4 O22 U2, 2(C6 H6)'
_chemical_formula_sum            'C72 H144 Gd4 O22 U2'
_chemical_formula_weight         2466.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Gd Gd -0.1653 3.9035 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.4891(13)
_cell_length_b                   17.6043(14)
_cell_length_c                   32.610(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.701(3)
_cell_angle_gamma                90
_cell_volume                     9330.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.556
_cell_measurement_theta_min      2.225
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    6.320
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1166 before and 0.0493 after correction. The Ratio of minimum to maximum transmission is 0.7752. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            103999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_min         1.995
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16194
_reflns_number_total             19090
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         8.428
_refine_diff_density_min         -5.743
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         19090
_refine_ls_number_restraints     910
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0911
_refine_ls_restrained_S_all      1.337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+623.0834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C66) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C33) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19) = Uanis(C25)
Uanis(C15) = Uanis(C9)
Uanis(Gd4) = Uanis(C49) = Uanis(C29)
Uanis(C37) = Uanis(C33)
Uanis(C72) = Uanis(C67)
Uanis(C71) = Uanis(C70)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U -0.13306(4) 0.74727(4) 0.30085(2) 0.01708(15) Uani 1 1 d . U . . .
U2 U 0.38906(4) 0.74954(3) 0.44369(2) 0.01499(15) Uani 1 1 d . U . . .
Gd1 Gd 0.05205(5) 0.76798(5) 0.26740(3) 0.01601(18) Uani 1 1 d . U . . .
Gd2 Gd 0.00710(5) 0.59988(5) 0.32311(3) 0.01663(18) Uani 1 1 d . U . . .
Gd3 Gd 0.25005(5) 0.89921(5) 0.42471(3) 0.01758(19) Uani 1 1 d . U . . .
Gd4 Gd 0.20567(5) 0.73012(5) 0.47994(3) 0.01712(18) Uani 1 1 d . U . . .
O1 O -0.2307(8) 0.7429(7) 0.2691(4) 0.024(3) Uani 1 1 d . U . . .
O2 O -0.0243(7) 0.7440(7) 0.3281(4) 0.017(2) Uani 1 1 d . U . . .
O3 O -0.0559(7) 0.6698(7) 0.2595(4) 0.017(2) Uani 1 1 d . U . . .
O4 O 0.0908(8) 0.7752(8) 0.2104(4) 0.029(3) Uani 1 1 d . U . . .
O5 O -0.0743(8) 0.8299(8) 0.2610(4) 0.024(2) Uani 1 1 d . U . . .
O6 O 0.1238(8) 0.8619(7) 0.3038(4) 0.026(3) Uani 1 1 d . U . . .
O7 O 0.0188(8) 0.4881(7) 0.3041(4) 0.025(3) Uani 1 1 d . U . . .
O8 O -0.1297(7) 0.6289(7) 0.3307(4) 0.021(2) Uani 1 1 d . U . . .
O9 O 0.0428(8) 0.5869(8) 0.3931(4) 0.027(3) Uani 1 1 d . U . . .
O10 O -0.1772(8) 0.8110(7) 0.3464(4) 0.021(2) Uani 1 1 d . U . . .
O11 O 0.4907(8) 0.7522(7) 0.4750(4) 0.026(3) Uani 1 1 d . U . . .
O12 O 0.2783(7) 0.7531(6) 0.4181(4) 0.017(2) Uani 1 1 d . U . . .
O13 O 0.3169(7) 0.8291(6) 0.4869(4) 0.016(2) Uani 1 1 d . U . . .
O14 O 0.4293(8) 0.6831(8) 0.3975(4) 0.029(3) Uani 1 1 d . U . . .
O15 O 0.3849(7) 0.8677(7) 0.4139(4) 0.021(2) Uani 1 1 d . U . . .
O16 O 0.2102(8) 0.9139(8) 0.3553(4) 0.026(3) Uani 1 1 d . U . . .
O17 O 0.2432(8) 1.0089(7) 0.4451(4) 0.024(3) Uani 1 1 d . U . . .
O18 O 0.1651(8) 0.7277(8) 0.5367(4) 0.028(3) Uani 1 1 d . U . . .
O19 O 0.3331(7) 0.6639(7) 0.4854(4) 0.021(2) Uani 1 1 d . U . . .
O20 O 0.1329(8) 0.6362(7) 0.4441(4) 0.026(3) Uani 1 1 d . U . . .
O21 O 0.1122(7) 0.6653(7) 0.3016(4) 0.018(2) Uani 1 1 d . U . . .
O22 O 0.1458(7) 0.8350(7) 0.4465(4) 0.021(2) Uani 1 1 d . U . . .
C1 C -0.0872(11) 0.6273(11) 0.2210(6) 0.024(3) Uani 1 1 d . U . . .
C2 C -0.0143(12) 0.5877(12) 0.2073(6) 0.029(4) Uani 1 1 d . U . . .
H2A H 0.028206 0.625260 0.204347 0.043 Uiso 1 1 calc GR . . . .
H2B H -0.032320 0.562411 0.180557 0.043 Uiso 1 1 calc GR . . . .
H2C H 0.008276 0.549872 0.228211 0.043 Uiso 1 1 calc GR . . . .
C3 C -0.1512(12) 0.5693(12) 0.2297(6) 0.028(4) Uani 1 1 d . U . . .
H3A H -0.124550 0.530727 0.249115 0.043 Uiso 1 1 calc GR . . . .
H3B H -0.176240 0.544917 0.203651 0.043 Uiso 1 1 calc GR . . . .
H3C H -0.193981 0.595150 0.242074 0.043 Uiso 1 1 calc GR . . . .
C4 C -0.1250(13) 0.6838(13) 0.1887(6) 0.033(4) Uani 1 1 d . U . . .
H4A H -0.169292 0.711369 0.198917 0.049 Uiso 1 1 calc GR . . . .
H4B H -0.147516 0.657030 0.162956 0.049 Uiso 1 1 calc GR . . . .
H4C H -0.082876 0.719922 0.183217 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.1265(12) 0.7878(11) 0.1734(6) 0.025(4) Uani 1 1 d . U . . .
C6 C 0.1363(17) 0.8756(13) 0.1691(8) 0.048(6) Uani 1 1 d . U . . .
H6A H 0.082124 0.899841 0.165881 0.071 Uiso 1 1 calc GR . . . .
H6B H 0.161713 0.886583 0.144671 0.071 Uiso 1 1 calc GR . . . .
H6C H 0.171355 0.895462 0.194096 0.071 Uiso 1 1 calc GR . . . .
C7 C 0.0677(16) 0.7585(16) 0.1355(7) 0.051(6) Uani 1 1 d . U . . .
H7A H 0.067934 0.702858 0.135620 0.076 Uiso 1 1 calc GR . . . .
H7B H 0.085479 0.777009 0.110106 0.076 Uiso 1 1 calc GR . . . .
H7C H 0.011959 0.776913 0.136486 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.2077(15) 0.7490(14) 0.1774(8) 0.044(5) Uani 1 1 d . U . . .
H8A H 0.246663 0.773131 0.199597 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.228523 0.753107 0.151043 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.201378 0.695331 0.184121 0.066 Uiso 1 1 calc GR . . . .
C9 C -0.1017(11) 0.9007(10) 0.2377(6) 0.023(2) Uani 1 1 d . U . . .
C10 C -0.1294(16) 0.8827(13) 0.1928(6) 0.042(5) Uani 1 1 d . U . . .
H10A H -0.084808 0.857411 0.181712 0.063 Uiso 1 1 calc GR . . . .
H10B H -0.144235 0.929880 0.177347 0.063 Uiso 1 1 calc GR . . . .
H10C H -0.177441 0.849146 0.189843 0.063 Uiso 1 1 calc GR . . . .
C11 C -0.0290(13) 0.9562(12) 0.2443(7) 0.037(5) Uani 1 1 d . U . . .
H11A H -0.009791 0.963200 0.274150 0.056 Uiso 1 1 calc GR . . . .
H11B H -0.046614 1.005277 0.231572 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.015822 0.935746 0.231324 0.056 Uiso 1 1 calc GR . . . .
C12 C -0.1739(14) 0.9341(13) 0.2566(8) 0.041(5) Uani 1 1 d . U . . .
H12A H -0.219709 0.897878 0.252910 0.062 Uiso 1 1 calc GR . . . .
H12B H -0.192016 0.981851 0.242509 0.062 Uiso 1 1 calc GR . . . .
H12C H -0.155809 0.943703 0.286320 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.1774(10) 0.9105(10) 0.3172(6) 0.018(3) Uani 1 1 d . U . . .
C14 C 0.2031(14) 0.9685(12) 0.2882(7) 0.035(5) Uani 1 1 d . U . . .
H14A H 0.154257 0.994169 0.273152 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.232498 0.943290 0.268277 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.239363 1.005955 0.304249 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.0259(11) 0.4073(10) 0.2953(6) 0.023(2) Uani 1 1 d . U . . .
C16 C 0.027(2) 0.3618(18) 0.3344(9) 0.067(8) Uani 1 1 d . U . . .
H16A H 0.082817 0.343850 0.344583 0.100 Uiso 1 1 calc GR . . . .
H16B H -0.010160 0.318114 0.328425 0.100 Uiso 1 1 calc GR . . . .
H16C H 0.008277 0.393745 0.355626 0.100 Uiso 1 1 calc GR . . . .
C17 C -0.0438(14) 0.3864(13) 0.2604(8) 0.044(5) Uani 1 1 d . U . . .
H17A H -0.096459 0.390387 0.270367 0.065 Uiso 1 1 calc GR . . . .
H17B H -0.036164 0.334208 0.251308 0.065 Uiso 1 1 calc GR . . . .
H17C H -0.043728 0.421184 0.236896 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.1095(14) 0.3979(14) 0.2794(8) 0.047(6) Uani 1 1 d . U . . .
H18A H 0.111375 0.432951 0.256212 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.114658 0.345554 0.269895 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.154957 0.409223 0.302026 0.071 Uiso 1 1 calc GR . . . .
C19 C -0.1850(11) 0.5875(11) 0.3521(6) 0.024(2) Uani 1 1 d . U . . .
C20 C -0.1681(12) 0.5010(11) 0.3450(7) 0.032(4) Uani 1 1 d . U . . .
H20A H -0.175257 0.490542 0.315064 0.049 Uiso 1 1 calc GR . . . .
H20B H -0.206852 0.469989 0.357509 0.049 Uiso 1 1 calc GR . . . .
H20C H -0.111680 0.488443 0.357938 0.049 Uiso 1 1 calc GR . . . .
C21 C -0.2744(11) 0.6030(11) 0.3306(6) 0.026(4) Uani 1 1 d . U . . .
H21A H -0.287600 0.656645 0.333988 0.039 Uiso 1 1 calc GR . . . .
H21B H -0.312151 0.571212 0.343364 0.039 Uiso 1 1 calc GR . . . .
H21C H -0.280007 0.590906 0.300951 0.039 Uiso 1 1 calc GR . . . .
C22 C -0.1704(13) 0.6054(14) 0.3972(7) 0.037(4) Uani 1 1 d . U . . .
H22A H -0.115205 0.588352 0.409762 0.056 Uiso 1 1 calc GR . . . .
H22B H -0.211488 0.579348 0.410600 0.056 Uiso 1 1 calc GR . . . .
H22C H -0.174832 0.660376 0.401028 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.0752(11) 0.5903(11) 0.4295(6) 0.024(4) Uani 1 1 d . U . . .
C24 C 0.0453(15) 0.546(2) 0.4621(9) 0.072(10) Uani 1 1 d . U . . .
H24A H 0.008877 0.505176 0.449211 0.108 Uiso 1 1 calc GR . . . .
H24B H 0.014833 0.578946 0.478242 0.108 Uiso 1 1 calc GR . . . .
H24C H 0.092163 0.523221 0.480604 0.108 Uiso 1 1 calc GR . . . .
C25 C -0.2394(11) 0.8511(11) 0.3638(6) 0.024(2) Uani 1 1 d . U . . .
C26 C -0.2088(15) 0.9294(13) 0.3777(8) 0.045(6) Uani 1 1 d . U . . .
H26A H -0.161822 0.924882 0.400374 0.068 Uiso 1 1 calc GR . . . .
H26B H -0.253039 0.957773 0.387492 0.068 Uiso 1 1 calc GR . . . .
H26C H -0.191819 0.956386 0.354279 0.068 Uiso 1 1 calc GR . . . .
C27 C -0.2572(13) 0.8078(13) 0.4016(7) 0.036(5) Uani 1 1 d . U . . .
H27A H -0.277766 0.757001 0.393039 0.054 Uiso 1 1 calc GR . . . .
H27B H -0.298728 0.835166 0.414026 0.054 Uiso 1 1 calc GR . . . .
H27C H -0.206525 0.803271 0.421992 0.054 Uiso 1 1 calc GR . . . .
C28 C -0.3164(12) 0.8556(13) 0.3306(6) 0.031(4) Uani 1 1 d . U . . .
H28A H -0.308733 0.894459 0.310073 0.046 Uiso 1 1 calc GR . . . .
H28B H -0.363834 0.869102 0.343677 0.046 Uiso 1 1 calc GR . . . .
H28C H -0.326229 0.806291 0.316759 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.3485(10) 0.8661(10) 0.5246(5) 0.01712(18) Uani 1 1 d . U . . .
C30 C 0.4155(12) 0.9201(11) 0.5172(7) 0.031(4) Uani 1 1 d . U . . .
H30A H 0.465752 0.891367 0.515528 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.426289 0.956466 0.540210 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.397980 0.947472 0.491046 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.2783(12) 0.9083(12) 0.5397(6) 0.030(4) Uani 1 1 d . U . . .
H31A H 0.252590 0.943379 0.518007 0.045 Uiso 1 1 calc GR . . . .
H31B H 0.299952 0.936992 0.564930 0.045 Uiso 1 1 calc GR . . . .
H31C H 0.237247 0.871668 0.545876 0.045 Uiso 1 1 calc GR . . . .
C32 C 0.3865(13) 0.8061(11) 0.5572(6) 0.029(4) Uani 1 1 d . U . . .
H32A H 0.344877 0.767885 0.560548 0.043 Uiso 1 1 calc GR . . . .
H32B H 0.405298 0.831207 0.583943 0.043 Uiso 1 1 calc GR . . . .
H32C H 0.433253 0.781398 0.547708 0.043 Uiso 1 1 calc GR . . . .
C33 C 0.4930(10) 0.6431(9) 0.3805(5) 0.016(2) Uani 1 1 d . U . . .
C34 C 0.4579(12) 0.5666(12) 0.3669(8) 0.041(5) Uani 1 1 d . U . . .
H34A H 0.441853 0.540182 0.390719 0.062 Uiso 1 1 calc GR . . . .
H34B H 0.499478 0.536605 0.355883 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.409549 0.573189 0.345169 0.062 Uiso 1 1 calc GR . . . .
C35 C 0.5138(13) 0.6901(14) 0.3442(7) 0.039(5) Uani 1 1 d . U . . .
H35A H 0.463525 0.699435 0.324142 0.059 Uiso 1 1 calc GR . . . .
H35B H 0.553304 0.662173 0.330600 0.059 Uiso 1 1 calc GR . . . .
H35C H 0.537902 0.738643 0.354689 0.059 Uiso 1 1 calc GR . . . .
C36 C 0.5687(12) 0.6341(13) 0.4144(7) 0.036(5) Uani 1 1 d . U . . .
H36A H 0.590187 0.684331 0.423427 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.611078 0.605328 0.403276 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.553336 0.606757 0.438099 0.054 Uiso 1 1 calc GR . . . .
C37 C 0.4367(10) 0.9178(9) 0.3910(5) 0.016(2) Uani 1 1 d . U . . .
C38 C 0.4237(12) 0.8871(12) 0.3475(6) 0.028(4) Uani 1 1 d . U . . .
H38A H 0.431311 0.831839 0.348392 0.042 Uiso 1 1 calc GR . . . .
H38B H 0.463567 0.910185 0.332138 0.042 Uiso 1 1 calc GR . . . .
H38C H 0.367775 0.899085 0.333615 0.042 Uiso 1 1 calc GR . . . .
C39 C 0.5257(11) 0.8984(13) 0.4125(6) 0.031(4) Uani 1 1 d . U . . .
H39A H 0.528248 0.897320 0.442694 0.047 Uiso 1 1 calc GR . . . .
H39B H 0.563717 0.937060 0.405273 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.541356 0.848534 0.402920 0.047 Uiso 1 1 calc GR . . . .
C40 C 0.4143(13) 0.9970(10) 0.3950(7) 0.030(4) Uani 1 1 d . U . . .
H40A H 0.356939 1.004665 0.381780 0.045 Uiso 1 1 calc GR . . . .
H40B H 0.450219 1.029306 0.381370 0.045 Uiso 1 1 calc GR . . . .
H40C H 0.420551 1.010524 0.424525 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.2380(12) 1.0871(10) 0.4545(7) 0.030(4) Uani 1 1 d . U . . .
C42 C 0.2423(14) 1.1335(10) 0.4177(7) 0.035(4) Uani 1 1 d . U . . .
H42A H 0.296165 1.126714 0.409277 0.053 Uiso 1 1 calc GR . . . .
H42B H 0.234773 1.187148 0.424237 0.053 Uiso 1 1 calc GR . . . .
H42C H 0.198930 1.117835 0.394933 0.053 Uiso 1 1 calc GR . . . .
C43 C 0.3133(14) 1.1089(13) 0.4879(8) 0.042(5) Uani 1 1 d . U . . .
H43A H 0.310497 1.081634 0.513773 0.063 Uiso 1 1 calc GR . . . .
H43B H 0.312734 1.163777 0.492971 0.063 Uiso 1 1 calc GR . . . .
H43C H 0.364113 1.095169 0.477834 0.063 Uiso 1 1 calc GR . . . .
C44 C 0.1604(15) 1.1033(14) 0.4723(9) 0.049(6) Uani 1 1 d . U . . .
H44A H 0.112131 1.088648 0.452009 0.073 Uiso 1 1 calc GR . . . .
H44B H 0.157560 1.157626 0.478442 0.073 Uiso 1 1 calc GR . . . .
H44C H 0.161380 1.074036 0.497962 0.073 Uiso 1 1 calc GR . . . .
C45 C 0.1280(12) 0.7147(12) 0.5731(6) 0.028(4) Uani 1 1 d . U . . .
C46 C 0.1974(16) 0.7141(19) 0.6115(7) 0.055(7) Uani 1 1 d . U . . .
H46A H 0.240654 0.678599 0.606698 0.083 Uiso 1 1 calc GR . . . .
H46B H 0.174865 0.697986 0.636073 0.083 Uiso 1 1 calc GR . . . .
H46C H 0.220662 0.765206 0.616090 0.083 Uiso 1 1 calc GR . . . .
C47 C 0.0635(18) 0.7768(16) 0.5757(8) 0.055(6) Uani 1 1 d . U . . .
H47A H 0.089178 0.826885 0.575202 0.082 Uiso 1 1 calc GR . . . .
H47B H 0.041544 0.770909 0.601665 0.082 Uiso 1 1 calc GR . . . .
H47C H 0.018608 0.772079 0.551990 0.082 Uiso 1 1 calc GR . . . .
C48 C 0.0851(14) 0.6366(13) 0.5671(7) 0.037(5) Uani 1 1 d . U . . .
H48A H 0.044398 0.637086 0.541446 0.056 Uiso 1 1 calc GR . . . .
H48B H 0.057598 0.625929 0.590828 0.056 Uiso 1 1 calc GR . . . .
H48C H 0.126224 0.597087 0.565116 0.056 Uiso 1 1 calc GR . . . .
C49 C 0.3580(10) 0.5884(10) 0.5041(5) 0.01712(18) Uani 1 1 d . U . . .
C50 C 0.4288(19) 0.6053(14) 0.5392(10) 0.078(10) Uani 1 1 d . U . . .
H50A H 0.475771 0.624740 0.527493 0.117 Uiso 1 1 calc GR . . . .
H50B H 0.444827 0.558686 0.554839 0.117 Uiso 1 1 calc GR . . . .
H50C H 0.411451 0.643541 0.557757 0.117 Uiso 1 1 calc GR . . . .
C51 C 0.2901(15) 0.5597(15) 0.5208(11) 0.065(8) Uani 1 1 d . U . . .
H51A H 0.276688 0.594741 0.542040 0.098 Uiso 1 1 calc GR . . . .
H51B H 0.304173 0.509837 0.533434 0.098 Uiso 1 1 calc GR . . . .
H51C H 0.242444 0.554581 0.498538 0.098 Uiso 1 1 calc GR . . . .
C52 C 0.388(2) 0.5460(14) 0.4735(9) 0.064(8) Uani 1 1 d . U . . .
H52A H 0.438749 0.569664 0.467414 0.096 Uiso 1 1 calc GR . . . .
H52B H 0.346917 0.544763 0.448069 0.096 Uiso 1 1 calc GR . . . .
H52C H 0.400221 0.494093 0.483503 0.096 Uiso 1 1 calc GR . . . .
C53 C 0.1993(10) 0.6422(11) 0.3093(7) 0.027(4) Uani 1 1 d . U . . .
C54 C 0.2171(12) 0.5988(12) 0.2720(7) 0.033(4) Uani 1 1 d . U . . .
H54A H 0.186362 0.550948 0.269552 0.050 Uiso 1 1 calc GR . . . .
H54B H 0.276149 0.588098 0.275339 0.050 Uiso 1 1 calc GR . . . .
H54C H 0.200328 0.629288 0.246839 0.050 Uiso 1 1 calc GR . . . .
C55 C 0.2505(11) 0.7174(12) 0.3131(6) 0.026(4) Uani 1 1 d . U . . .
H55A H 0.236286 0.746949 0.287472 0.040 Uiso 1 1 calc GR . . . .
H55B H 0.309326 0.705103 0.317628 0.040 Uiso 1 1 calc GR . . . .
H55C H 0.238068 0.747148 0.336691 0.040 Uiso 1 1 calc GR . . . .
C56 C 0.2134(11) 0.5974(11) 0.3500(6) 0.026(4) Uani 1 1 d . U . . .
H56A H 0.203799 0.630428 0.372863 0.039 Uiso 1 1 calc GR . . . .
H56B H 0.270178 0.578628 0.355458 0.039 Uiso 1 1 calc GR . . . .
H56C H 0.175328 0.554240 0.347736 0.039 Uiso 1 1 calc GR . . . .
C57 C 0.0618(10) 0.8578(11) 0.4409(6) 0.023(3) Uani 1 1 d . U . . .
C58 C 0.0404(11) 0.9019(13) 0.3993(6) 0.031(4) Uani 1 1 d . U . . .
H58A H 0.068266 0.951237 0.401974 0.047 Uiso 1 1 calc GR . . . .
H58B H -0.019222 0.909653 0.392789 0.047 Uiso 1 1 calc GR . . . .
H58C H 0.058628 0.872606 0.376998 0.047 Uiso 1 1 calc GR . . . .
C59 C 0.0478(12) 0.9125(12) 0.4762(7) 0.032(4) Uani 1 1 d . U . . .
H59A H 0.056404 0.885175 0.502716 0.048 Uiso 1 1 calc GR . . . .
H59B H -0.008546 0.932187 0.470419 0.048 Uiso 1 1 calc GR . . . .
H59C H 0.086778 0.954900 0.477694 0.048 Uiso 1 1 calc GR . . . .
C60 C 0.0069(11) 0.7871(12) 0.4390(7) 0.029(4) Uani 1 1 d . U . . .
H60A H 0.019693 0.752705 0.417280 0.043 Uiso 1 1 calc GR . . . .
H60B H -0.050963 0.802309 0.432498 0.043 Uiso 1 1 calc GR . . . .
H60C H 0.017041 0.761013 0.465906 0.043 Uiso 1 1 calc GR . . . .
C61 C 0.468(2) 0.5916(19) 0.1638(10) 0.073(8) Uani 1 1 d . U . . .
H61 H 0.431343 0.565495 0.142686 0.087 Uiso 1 1 calc R . . . .
C62 C 0.545(3) 0.590(2) 0.1641(13) 0.090(9) Uani 1 1 d . U . . .
H62 H 0.565199 0.560111 0.143603 0.108 Uiso 1 1 calc R . . . .
C63 C 0.604(2) 0.630(2) 0.1948(14) 0.095(9) Uani 1 1 d . U . . .
H63 H 0.661110 0.631279 0.193666 0.114 Uiso 1 1 calc R . . . .
C64 C 0.572(2) 0.6677(17) 0.2253(14) 0.089(9) Uani 1 1 d . U . . .
H64 H 0.607209 0.693195 0.246878 0.107 Uiso 1 1 calc R . . . .
C65 C 0.485(2) 0.6685(16) 0.2250(10) 0.068(7) Uani 1 1 d . U . . .
H65 H 0.462065 0.694125 0.246139 0.082 Uiso 1 1 calc R . . . .
C66 C 0.436(2) 0.6320(18) 0.1941(10) 0.065(6) Uani 1 1 d . U . . .
H66 H 0.378133 0.633802 0.192967 0.078 Uiso 1 1 calc R . . . .
C67 C 0.3021(17) 0.3604(14) 0.4432(8) 0.046(4) Uani 1 1 d . U . . .
H67 H 0.348006 0.372218 0.430201 0.055 Uiso 1 1 calc R . . . .
C68 C 0.3132(15) 0.3320(13) 0.4836(7) 0.039(4) Uani 1 1 d . U . . .
H68 H 0.367047 0.318713 0.496906 0.047 Uiso 1 1 calc R . . . .
C69 C 0.2508(15) 0.3230(14) 0.5039(8) 0.044(5) Uani 1 1 d . U . . .
H69 H 0.260701 0.306414 0.532048 0.053 Uiso 1 1 calc R . . . .
C70 C 0.173(2) 0.337(2) 0.4848(9) 0.081(8) Uani 1 1 d . U . . .
H70 H 0.127215 0.325953 0.498081 0.097 Uiso 1 1 calc R . . . .
C71 C 0.1610(19) 0.369(2) 0.4457(9) 0.081(8) Uani 1 1 d . U . . .
H71 H 0.108924 0.389242 0.433870 0.097 Uiso 1 1 calc R . . . .
C72 C 0.2266(16) 0.3704(14) 0.4234(8) 0.046(4) Uani 1 1 d . U . . .
H72 H 0.216541 0.378754 0.394154 0.055 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.763(13) . ?
U1 O2 1.864(12) . ?
U1 O3 2.424(12) . ?
U1 O5 2.274(13) . ?
U1 O8 2.296(12) . ?
U1 O10 2.089(12) . ?
U2 O11 1.810(13) . ?
U2 O12 1.877(12) . ?
U2 O13 2.433(11) . ?
U2 O14 2.100(12) . ?
U2 O15 2.292(13) . ?
U2 O19 2.323(13) . ?
Gd1 O2 2.554(11) . ?
Gd1 O3 2.463(11) . ?
Gd1 O4 2.070(12) . ?
Gd1 O5 2.330(12) . ?
Gd1 O6 2.251(13) . ?
Gd1 O21 2.263(12) . ?
Gd2 O2 2.600(11) . ?
Gd2 O3 2.483(12) . ?
Gd2 O7 2.083(12) . ?
Gd2 O8 2.366(12) . ?
Gd2 O9 2.270(13) . ?
Gd2 O21 2.287(12) . ?
Gd3 O12 2.629(11) . ?
Gd3 O13 2.469(12) . ?
Gd3 O15 2.375(12) . ?
Gd3 O16 2.261(13) . ?
Gd3 O17 2.051(12) . ?
Gd3 O22 2.269(12) . ?
Gd4 O12 2.545(11) . ?
Gd4 O13 2.512(12) . ?
Gd4 O18 2.073(12) . ?
Gd4 O19 2.383(12) . ?
Gd4 O20 2.252(13) . ?
Gd4 O22 2.283(13) . ?
O3 C1 1.479(19) . ?
O4 C5 1.44(2) . ?
O5 C9 1.49(2) . ?
O6 C13 1.25(2) . ?
O7 C15 1.46(2) . ?
O8 C19 1.44(2) . ?
O9 C23 1.22(2) . ?
O10 C25 1.44(2) . ?
O13 C29 1.41(2) . ?
O14 C33 1.450(19) . ?
O15 C37 1.51(2) . ?
O16 C13 1.27(2) . ?
O17 C41 1.42(2) . ?
O18 C45 1.44(2) . ?
O19 C49 1.49(2) . ?
O20 C23 1.28(2) . ?
O21 C53 1.47(2) . ?
O22 C57 1.42(2) . ?
C1 C2 1.52(2) . ?
C1 C3 1.53(3) . ?
C1 C4 1.51(3) . ?
C5 C6 1.56(3) . ?
C5 C7 1.53(3) . ?
C5 C8 1.49(3) . ?
C9 C10 1.49(3) . ?
C9 C11 1.53(3) . ?
C9 C12 1.55(3) . ?
C13 C14 1.50(2) . ?
C15 C16 1.50(3) . ?
C15 C17 1.52(3) . ?
C15 C18 1.56(3) . ?
C19 C20 1.57(3) . ?
C19 C21 1.55(2) . ?
C19 C22 1.48(3) . ?
C23 C24 1.47(3) . ?
C25 C26 1.51(3) . ?
C25 C27 1.52(3) . ?
C25 C28 1.53(3) . ?
C29 C30 1.51(2) . ?
C29 C31 1.53(2) . ?
C29 C32 1.55(2) . ?
C33 C34 1.50(2) . ?
C33 C35 1.53(3) . ?
C33 C36 1.53(3) . ?
C37 C38 1.50(2) . ?
C37 C39 1.55(2) . ?
C37 C40 1.45(2) . ?
C41 C42 1.47(3) . ?
C41 C43 1.55(3) . ?
C41 C44 1.52(3) . ?
C45 C46 1.55(3) . ?
C45 C47 1.54(3) . ?
C45 C48 1.54(3) . ?
C49 C50 1.52(3) . ?
C49 C51 1.42(3) . ?
C49 C52 1.40(3) . ?
C53 C54 1.51(3) . ?
C53 C55 1.56(3) . ?
C53 C56 1.53(3) . ?
C57 C58 1.55(3) . ?
C57 C59 1.55(3) . ?
C57 C60 1.53(3) . ?
C61 C62 1.28(5) . ?
C61 C66 1.39(4) . ?
C62 C63 1.46(6) . ?
C63 C64 1.37(6) . ?
C64 C65 1.43(5) . ?
C65 C66 1.34(4) . ?
C67 C68 1.39(3) . ?
C67 C72 1.31(3) . ?
C68 C69 1.33(3) . ?
C69 C70 1.36(4) . ?
C70 C71 1.37(4) . ?
C71 C72 1.40(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 171.5(5) . . ?
O1 U1 O3 99.3(5) . . ?
O1 U1 O5 97.3(5) . . ?
O1 U1 O8 99.4(5) . . ?
O1 U1 O10 92.8(5) . . ?
O2 U1 O3 72.2(4) . . ?
O2 U1 O5 79.9(5) . . ?
O2 U1 O8 79.4(5) . . ?
O2 U1 O10 95.7(5) . . ?
O5 U1 O3 74.2(4) . . ?
O5 U1 O8 147.2(4) . . ?
O8 U1 O3 75.4(4) . . ?
O10 U1 O3 167.5(4) . . ?
O10 U1 O5 107.2(5) . . ?
O10 U1 O8 99.9(5) . . ?
O11 U2 O12 171.5(5) . . ?
O11 U2 O13 98.9(5) . . ?
O11 U2 O14 92.6(5) . . ?
O11 U2 O15 100.1(5) . . ?
O11 U2 O19 96.2(5) . . ?
O12 U2 O13 72.8(4) . . ?
O12 U2 O14 95.8(5) . . ?
O12 U2 O15 79.8(5) . . ?
O12 U2 O19 80.1(5) . . ?
O14 U2 O13 168.4(5) . . ?
O14 U2 O15 101.1(5) . . ?
O14 U2 O19 105.2(5) . . ?
O15 U2 O13 75.0(4) . . ?
O15 U2 O19 148.3(4) . . ?
O19 U2 O13 75.8(4) . . ?
O3 Gd1 O2 61.5(4) . . ?
O4 Gd1 O2 166.9(5) . . ?
O4 Gd1 O3 106.0(5) . . ?
O4 Gd1 O5 107.3(5) . . ?
O4 Gd1 O6 102.4(5) . . ?
O4 Gd1 O21 108.4(5) . . ?
O5 Gd1 O2 66.2(4) . . ?
O5 Gd1 O3 72.5(5) . . ?
O6 Gd1 O2 89.8(4) . . ?
O6 Gd1 O3 151.2(4) . . ?
O6 Gd1 O5 94.9(5) . . ?
O6 Gd1 O21 100.3(5) . . ?
O21 Gd1 O2 73.6(4) . . ?
O21 Gd1 O3 74.9(4) . . ?
O21 Gd1 O5 136.8(4) . . ?
O3 Gd2 O2 60.6(4) . . ?
O7 Gd2 O2 166.1(5) . . ?
O7 Gd2 O3 105.5(5) . . ?
O7 Gd2 O8 111.9(5) . . ?
O7 Gd2 O9 100.5(5) . . ?
O7 Gd2 O21 105.8(5) . . ?
O8 Gd2 O2 65.1(4) . . ?
O8 Gd2 O3 73.1(4) . . ?
O9 Gd2 O2 93.2(4) . . ?
O9 Gd2 O3 152.9(4) . . ?
O9 Gd2 O8 90.4(4) . . ?
O9 Gd2 O21 106.1(4) . . ?
O21 Gd2 O2 72.4(4) . . ?
O21 Gd2 O3 74.1(4) . . ?
O21 Gd2 O8 135.1(4) . . ?
O13 Gd3 O12 61.1(4) . . ?
O15 Gd3 O12 64.9(4) . . ?
O15 Gd3 O13 72.9(4) . . ?
O16 Gd3 O12 93.2(4) . . ?
O16 Gd3 O13 153.2(4) . . ?
O16 Gd3 O15 90.0(4) . . ?
O16 Gd3 O22 105.2(4) . . ?
O17 Gd3 O12 165.4(5) . . ?
O17 Gd3 O13 104.3(5) . . ?
O17 Gd3 O15 111.9(5) . . ?
O17 Gd3 O16 101.2(5) . . ?
O17 Gd3 O22 106.3(5) . . ?
O22 Gd3 O12 72.1(4) . . ?
O22 Gd3 O13 75.6(4) . . ?
O22 Gd3 O15 135.0(4) . . ?
O13 Gd4 O12 61.8(4) . . ?
O18 Gd4 O12 167.7(5) . . ?
O18 Gd4 O13 105.9(5) . . ?
O18 Gd4 O19 109.7(5) . . ?
O18 Gd4 O20 103.0(5) . . ?
O18 Gd4 O22 105.4(5) . . ?
O19 Gd4 O12 67.0(4) . . ?
O19 Gd4 O13 73.2(4) . . ?
O20 Gd4 O12 89.2(4) . . ?
O20 Gd4 O13 150.8(4) . . ?
O20 Gd4 O19 93.8(4) . . ?
O20 Gd4 O22 101.3(5) . . ?
O22 Gd4 O12 73.5(4) . . ?
O22 Gd4 O13 74.5(4) . . ?
O22 Gd4 O19 137.4(4) . . ?
U1 O2 Gd1 100.7(5) . . ?
U1 O2 Gd2 100.7(5) . . ?
Gd1 O2 Gd2 89.0(3) . . ?
U1 O3 Gd1 89.1(4) . . ?
U1 O3 Gd2 90.0(4) . . ?
Gd1 O3 Gd2 93.9(4) . . ?
C1 O3 U1 128.0(10) . . ?
C1 O3 Gd1 125.9(10) . . ?
C1 O3 Gd2 119.7(10) . . ?
C5 O4 Gd1 171.8(12) . . ?
U1 O5 Gd1 96.3(5) . . ?
C9 O5 U1 134.9(10) . . ?
C9 O5 Gd1 128.8(10) . . ?
C13 O6 Gd1 163.9(12) . . ?
C15 O7 Gd2 173.8(12) . . ?
U1 O8 Gd2 96.2(4) . . ?
C19 O8 U1 134.0(10) . . ?
C19 O8 Gd2 129.4(10) . . ?
C23 O9 Gd2 166.2(13) . . ?
C25 O10 U1 154.3(12) . . ?
U2 O12 Gd3 99.7(5) . . ?
U2 O12 Gd4 101.2(5) . . ?
Gd4 O12 Gd3 88.7(3) . . ?
U2 O13 Gd3 90.4(4) . . ?
U2 O13 Gd4 88.3(4) . . ?
Gd3 O13 Gd4 93.1(4) . . ?
C29 O13 U2 128.7(10) . . ?
C29 O13 Gd3 122.2(9) . . ?
C29 O13 Gd4 123.7(9) . . ?
C33 O14 U2 151.9(11) . . ?
U2 O15 Gd3 96.4(4) . . ?
C37 O15 U2 139.5(9) . . ?
C37 O15 Gd3 124.0(9) . . ?
C13 O16 Gd3 167.7(12) . . ?
C41 O17 Gd3 173.7(13) . . ?
C45 O18 Gd4 169.7(13) . . ?
U2 O19 Gd4 94.1(4) . . ?
C49 O19 U2 135.1(9) . . ?
C49 O19 Gd4 130.2(9) . . ?
C23 O20 Gd4 163.1(13) . . ?
Gd1 O21 Gd2 105.2(4) . . ?
C53 O21 Gd1 129.7(10) . . ?
C53 O21 Gd2 125.1(10) . . ?
Gd3 O22 Gd4 105.2(5) . . ?
C57 O22 Gd3 126.3(10) . . ?
C57 O22 Gd4 128.5(10) . . ?
O3 C1 C2 107.5(14) . . ?
O3 C1 C3 109.5(15) . . ?
O3 C1 C4 107.7(15) . . ?
C2 C1 C3 110.7(16) . . ?
C4 C1 C2 110.6(16) . . ?
C4 C1 C3 110.7(16) . . ?
O4 C5 C6 106.9(15) . . ?
O4 C5 C7 109.3(16) . . ?
O4 C5 C8 110.1(17) . . ?
C7 C5 C6 109(2) . . ?
C8 C5 C6 110.8(18) . . ?
C8 C5 C7 110.7(19) . . ?
O5 C9 C10 109.8(14) . . ?
O5 C9 C11 107.4(15) . . ?
O5 C9 C12 107.6(16) . . ?
C10 C9 C11 112.1(19) . . ?
C10 C9 C12 110.0(17) . . ?
C11 C9 C12 109.8(17) . . ?
O6 C13 O16 122.0(16) . . ?
O6 C13 C14 120.3(17) . . ?
O16 C13 C14 117.7(16) . . ?
O7 C15 C16 110.0(18) . . ?
O7 C15 C17 107.9(14) . . ?
O7 C15 C18 105.9(16) . . ?
C16 C15 C17 114(2) . . ?
C16 C15 C18 110.0(18) . . ?
C17 C15 C18 108.8(18) . . ?
O8 C19 C20 106.1(14) . . ?
O8 C19 C21 109.0(15) . . ?
O8 C19 C22 111.2(16) . . ?
C21 C19 C20 106.5(16) . . ?
C22 C19 C20 110.4(17) . . ?
C22 C19 C21 113.2(16) . . ?
O9 C23 O20 124.8(17) . . ?
O9 C23 C24 122.1(19) . . ?
O20 C23 C24 112.8(19) . . ?
O10 C25 C26 110.0(14) . . ?
O10 C25 C27 108.7(15) . . ?
O10 C25 C28 108.1(15) . . ?
C26 C25 C27 108.4(18) . . ?
C26 C25 C28 111.1(18) . . ?
C27 C25 C28 110.5(16) . . ?
O13 C29 C30 108.9(14) . . ?
O13 C29 C31 108.6(14) . . ?
O13 C29 C32 109.3(14) . . ?
C30 C29 C31 111.1(16) . . ?
C30 C29 C32 108.4(16) . . ?
C31 C29 C32 110.5(15) . . ?
O14 C33 C34 106.3(14) . . ?
O14 C33 C35 107.8(15) . . ?
O14 C33 C36 109.2(14) . . ?
C34 C33 C35 112.4(18) . . ?
C34 C33 C36 110.3(16) . . ?
C35 C33 C36 110.7(16) . . ?
O15 C37 C39 102.7(14) . . ?
C38 C37 O15 104.7(13) . . ?
C38 C37 C39 108.6(14) . . ?
C40 C37 O15 110.1(13) . . ?
C40 C37 C38 115.6(17) . . ?
C40 C37 C39 114.0(16) . . ?
O17 C41 C42 110.5(18) . . ?
O17 C41 C43 108.8(16) . . ?
O17 C41 C44 110.6(16) . . ?
C42 C41 C43 106.9(17) . . ?
C42 C41 C44 111.7(19) . . ?
C44 C41 C43 108(2) . . ?
O18 C45 C46 108.0(16) . . ?
O18 C45 C47 109.1(17) . . ?
O18 C45 C48 106.6(16) . . ?
C47 C45 C46 113(2) . . ?
C47 C45 C48 109.5(19) . . ?
C48 C45 C46 110.9(19) . . ?
O19 C49 C50 104.9(15) . . ?
C51 C49 O19 107.1(15) . . ?
C51 C49 C50 110(2) . . ?
C52 C49 O19 106.8(16) . . ?
C52 C49 C50 109(2) . . ?
C52 C49 C51 119(2) . . ?
O21 C53 C54 108.5(16) . . ?
O21 C53 C55 106.2(14) . . ?
O21 C53 C56 107.1(14) . . ?
C54 C53 C55 108.5(15) . . ?
C54 C53 C56 114.7(17) . . ?
C56 C53 C55 111.5(17) . . ?
O22 C57 C58 109.1(14) . . ?
O22 C57 C59 110.1(16) . . ?
O22 C57 C60 109.4(15) . . ?
C59 C57 C58 107.3(16) . . ?
C60 C57 C58 109.0(17) . . ?
C60 C57 C59 112.0(15) . . ?
C62 C61 C66 120(4) . . ?
C61 C62 C63 123(4) . . ?
C64 C63 C62 116(4) . . ?
C63 C64 C65 121(4) . . ?
C66 C65 C64 118(3) . . ?
C65 C66 C61 122(3) . . ?
C72 C67 C68 118(3) . . ?
C69 C68 C67 122(2) . . ?
C68 C69 C70 120(3) . . ?
C69 C70 C71 119(3) . . ?
C70 C71 C72 119(3) . . ?
C67 C72 C71 119(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT342_dg043_ugd_fa_sq     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03411 Ang.  
RESPONSE: This is due to the high thermal motion, 
despite a global rigid bond restraint.
;
_vrf_PLAT934_dg043_ugd_fa_sq     
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          6 Check 
RESPONSE: We have carefully checked the dataset
and could not find any model errors which is why we have 
left these reflection in the refinement.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dg107_pnmaa
_database_code_depnum_ccdc_archive 'CCDC 2111784'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H92 Cl Ho3 O13 U'
_chemical_formula_sum            'C40 H92 Cl Ho3 O13 U'
_chemical_formula_weight         1549.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.1829(11)
_cell_length_b                   21.6096(13)
_cell_length_c                   17.8158(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5460.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.485
_cell_measurement_theta_min      2.287
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.262
_exptl_absorpt_coefficient_mu    7.356
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1591 before and 0.0959 after correction. The Ratio of minimum to maximum transmission is 0.5885. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             2984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4.00 1.00 1.00 0.1120
0.00 -2.00 -1.00 0.0100
0.00 2.00 1.00 0.0440
-1.00 3.00 1.00 0.0680
-2.00 -3.00 -2.00 0.0570
1.00 -3.00 -1.00 0.0400
1.00 -4.00 4.00 0.0620
-1.00 3.00 -4.00 0.0120
0.00 -1.00 1.00 0.0560
0.00 1.00 -1.00 0.0130
1.00 3.00 -1.00 0.0500
-2.00 -4.00 3.00 0.0820

_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1623
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            256608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4128
_reflns_number_total             5141
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     323
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+40.3449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H9a(0.5) H9b(0.5) H21a(0.5) H21b(0.5) H21c(0.5) C8(0.5) H8a(0.5)
 H8b(0.5) H8c(0.5) C10(0.5) H10a(0.5) H10b(0.5) H10c(0.5) C11(0.5) H11a(0.5)
 H11b(0.5) H11c(0.5) C6(0.5) H6a(0.5) H6b(0.5) H6c(0.5) C9(0.5) H9c(0.5)
 H9d(0.5) H9e(0.5) C7(0.5) H7a(0.5) H7b(0.5) H7c(0.5) H24a(0.5) H24b(0.5)
 H24c(0.5) C25(0.5) H25a(0.5) H25b(0.5) H25c(0.5) C26(0.5) H26a(0.5) H26b(0.5)
 H26c(0.5)
4.a Rotating group:
 O9(H9a,H9b)
4.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C18(H18a,H18b,H18c), C21(H21a,H21b,H21c), C22(H22a,H22b,
 H22c), C19(H19a,H19b,H19c), C15(H15a,H15b,H15c), C3(H3a,H3b,H3c), C4(H4a,H4b,
 H4c), C14(H14a,H14b,H14c), C17(H17a,H17b,H17c), C2(H2a,H2b,H2c), C8(H8a,H8b,
 H8c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C6(H6a,H6b,H6c), C9(H9c,H9d,
 H9e), C7(H7a,H7b,H7c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,
 H26c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.43757(3) 0.250000 0.42422(2) 0.02265(12) Uani 1 2 d S TU P . .
Ho1 Ho 0.34211(2) 0.33233(2) 0.58863(2) 0.02055(11) Uani 1 1 d . U . . .
Ho2 Ho 0.16011(3) 0.250000 0.50448(3) 0.02650(15) Uani 1 2 d S TU P . .
Cl1 Cl 0.44975(19) 0.250000 0.66441(15) 0.0279(6) Uani 1 2 d S TU P . .
O5 O 0.3383(4) 0.3983(3) 0.6699(3) 0.0259(12) Uani 1 1 d . U . . .
O7 O 0.2391(5) 0.250000 0.6206(4) 0.0206(15) Uani 1 2 d S TU P . .
O4 O 0.4701(4) 0.3298(2) 0.5076(3) 0.0221(11) Uani 1 1 d . U . . .
O3 O 0.3772(4) 0.1785(3) 0.3487(3) 0.0307(13) Uani 1 1 d . U . . .
O1 O 0.5493(6) 0.250000 0.3775(5) 0.041(2) Uani 1 2 d S TU P . .
O6 O 0.2101(4) 0.3500(3) 0.5202(3) 0.0261(12) Uani 1 1 d . U . . .
O2 O 0.3296(5) 0.250000 0.4918(4) 0.0221(16) Uani 1 2 d S TU P . .
O8 O 0.0190(6) 0.250000 0.5064(4) 0.047(3) Uani 1 2 d S TU P D .
O9 O 0.1815(7) 0.250000 0.3683(5) 0.057(3) Uani 1 2 d S TU P . .
H9A H 0.204199 0.212490 0.351066 0.085 Uiso 0.5 1 d GR . . . .
H9B H 0.228422 0.277077 0.353284 0.085 Uiso 0.5 1 d GR . . . .
C5 C 0.5522(6) 0.3690(4) 0.5177(5) 0.0261(16) Uani 1 1 d . U . . .
C20 C 0.1813(8) 0.250000 0.6892(6) 0.021(2) Uani 1 2 d S TU P . .
C12 C 0.3465(6) 0.4403(4) 0.7303(4) 0.0301(18) Uani 1 1 d . U . . .
C13 C 0.3449(8) 0.5058(4) 0.7016(5) 0.047(2) Uani 1 1 d . U . . .
H13A H 0.398914 0.512542 0.668210 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.348510 0.534573 0.744003 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.286297 0.513014 0.673774 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.2564(8) 0.4549(5) 0.4927(5) 0.050(2) Uani 1 1 d . U . . .
H18A H 0.287808 0.457376 0.541604 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.232694 0.495883 0.478659 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.301455 0.440558 0.454802 0.075 Uiso 1 1 calc GR . . . .
C16 C 0.1744(7) 0.4096(5) 0.4974(5) 0.038(2) Uani 1 1 d . U . . .
C21 C 0.2447(8) 0.250000 0.7580(6) 0.023(2) Uani 1 2 d S TU P . .
H21A H 0.281440 0.288401 0.759265 0.034 Uiso 0.5 1 calc GR . . A -1
H21B H 0.287648 0.214517 0.755637 0.034 Uiso 0.5 1 calc GR . . A -1
H21C H 0.205956 0.247082 0.803378 0.034 Uiso 0.5 1 calc GR . . A -1
C22 C 0.1196(6) 0.1929(4) 0.6877(5) 0.0295(18) Uani 1 1 d . U . . .
H22A H 0.079408 0.193907 0.643008 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.079996 0.192050 0.732805 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.159388 0.155877 0.686447 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.1274(7) 0.4018(6) 0.4204(5) 0.052(3) Uani 1 1 d . U . . .
H19A H 0.175033 0.389816 0.383282 0.077 Uiso 1 1 calc GR . . . .
H19B H 0.098213 0.440926 0.405320 0.077 Uiso 1 1 calc GR . . . .
H19C H 0.078987 0.369504 0.423476 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.2629(9) 0.4321(6) 0.7846(6) 0.065(3) Uani 1 1 d . U . . .
H15A H 0.203568 0.437675 0.757218 0.098 Uiso 1 1 calc GR . . . .
H15B H 0.267135 0.462991 0.824783 0.098 Uiso 1 1 calc GR . . . .
H15C H 0.264721 0.390508 0.806469 0.098 Uiso 1 1 calc GR . . . .
C1 C 0.3874(7) 0.1442(5) 0.2851(5) 0.047(2) Uani 1 1 d . U . . .
C3 C 0.3037(7) 0.1586(5) 0.2330(5) 0.048(3) Uani 1 1 d . U . . .
H3A H 0.244529 0.150598 0.259678 0.073 Uiso 1 1 calc GR . . . .
H3B H 0.307153 0.132125 0.188394 0.073 Uiso 1 1 calc GR . . . .
H3C H 0.306157 0.202112 0.217753 0.073 Uiso 1 1 calc GR . . . .
C4 C 0.3853(9) 0.0766(6) 0.3073(7) 0.059(3) Uani 1 1 d . U . . .
H4A H 0.438746 0.067643 0.340396 0.089 Uiso 1 1 calc GR . . . .
H4B H 0.389560 0.050845 0.262162 0.089 Uiso 1 1 calc GR . . . .
H4C H 0.326229 0.067667 0.333651 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.4353(9) 0.4272(6) 0.7728(7) 0.067(4) Uani 1 1 d . U . . .
H14A H 0.432887 0.385139 0.793318 0.101 Uiso 1 1 calc GR . . . .
H14B H 0.441715 0.456965 0.814038 0.101 Uiso 1 1 calc GR . . . .
H14C H 0.489559 0.430957 0.739051 0.101 Uiso 1 1 calc GR . . . .
C17 C 0.1026(9) 0.4319(7) 0.5552(6) 0.072(4) Uani 1 1 d . U . . .
H17A H 0.133346 0.436006 0.604233 0.108 Uiso 1 1 calc GR . . . .
H17B H 0.051090 0.401814 0.558837 0.108 Uiso 1 1 calc GR . . . .
H17C H 0.077348 0.472086 0.539685 0.108 Uiso 1 1 calc GR . . . .
C2 C 0.4804(8) 0.1598(7) 0.2442(6) 0.070(4) Uani 1 1 d . U . . .
H2A H 0.481544 0.203916 0.231675 0.105 Uiso 1 1 calc GR . . . .
H2B H 0.484775 0.135294 0.197996 0.105 Uiso 1 1 calc GR . . . .
H2C H 0.533875 0.149930 0.276900 0.105 Uiso 1 1 calc GR . . . .
C8 C 0.6011(13) 0.3553(9) 0.5841(10) 0.036(4) Uani 0.5 1 d . U . B 1
H8A H 0.556320 0.352113 0.625780 0.053 Uiso 0.5 1 calc GR . . B 1
H8B H 0.646661 0.388249 0.594552 0.053 Uiso 0.5 1 calc GR . . B 1
H8C H 0.634478 0.315873 0.578186 0.053 Uiso 0.5 1 calc GR . . B 1
C10 C 0.6343(11) 0.3234(8) 0.5395(11) 0.032(4) Uani 0.5 1 d . U . B 2
H10A H 0.613875 0.296888 0.581066 0.048 Uiso 0.5 1 calc GR . . B 2
H10B H 0.689801 0.347201 0.554778 0.048 Uiso 0.5 1 calc GR . . B 2
H10C H 0.650231 0.297559 0.496034 0.048 Uiso 0.5 1 calc GR . . B 2
C23 C -0.0834(9) 0.250000 0.5082(8) 0.066(5) Uani 1 2 d S TU P . .
C11 C 0.5410(12) 0.4115(8) 0.5862(9) 0.029(4) Uani 0.5 1 d . U . B 2
H11A H 0.485474 0.437917 0.579499 0.044 Uiso 0.5 1 calc GR . . B 2
H11B H 0.597307 0.437469 0.591429 0.044 Uiso 0.5 1 calc GR . . B 2
H11C H 0.533158 0.386293 0.631526 0.044 Uiso 0.5 1 calc GR . . B 2
C6 C 0.5065(14) 0.4346(9) 0.5168(12) 0.042(4) Uani 0.5 1 d . U . B 1
H6A H 0.472455 0.441445 0.563915 0.062 Uiso 0.5 1 calc GR . . B 1
H6B H 0.462345 0.437510 0.474577 0.062 Uiso 0.5 1 calc GR . . B 1
H6C H 0.555826 0.465954 0.511188 0.062 Uiso 0.5 1 calc GR . . B 1
C9 C 0.5804(13) 0.4031(9) 0.4509(10) 0.031(4) Uani 0.5 1 d . U . B 2
H9C H 0.587457 0.374293 0.408770 0.047 Uiso 0.5 1 calc GR . . B 2
H9D H 0.640551 0.423990 0.460235 0.047 Uiso 0.5 1 calc GR . . B 2
H9E H 0.532067 0.433919 0.438666 0.047 Uiso 0.5 1 calc GR . . B 2
C7 C 0.6122(13) 0.3672(9) 0.4473(10) 0.031(4) Uani 0.5 1 d . U . B 1
H7A H 0.646026 0.327712 0.444882 0.047 Uiso 0.5 1 calc GR . . B 1
H7B H 0.657686 0.401316 0.448380 0.047 Uiso 0.5 1 calc GR . . B 1
H7C H 0.571603 0.371399 0.403040 0.047 Uiso 0.5 1 calc GR . . B 1
C24 C -0.1159(10) 0.250000 0.5821(9) 0.087(7) Uani 1 2 d S TU P D .
H24A H -0.070996 0.272185 0.614094 0.131 Uiso 0.5 1 calc GR . . C -1
H24B H -0.122203 0.207254 0.599802 0.131 Uiso 0.5 1 calc GR . . C -1
H24C H -0.177452 0.270561 0.584382 0.131 Uiso 0.5 1 calc GR . . C -1
C25 C -0.1097(15) 0.3309(15) 0.497(2) 0.094(9) Uani 0.5 1 d . U . D -2
H25A H -0.178181 0.336574 0.493873 0.140 Uiso 0.5 1 calc GR . . D -2
H25B H -0.080496 0.346102 0.450424 0.140 Uiso 0.5 1 calc GR . . D -2
H25C H -0.084841 0.354078 0.539662 0.140 Uiso 0.5 1 calc GR . . D -2
C26 C -0.1213(14) 0.2736(15) 0.4441(11) 0.082(14) Uani 0.5 1 d . U . D -3
H26A H -0.190242 0.270825 0.446617 0.123 Uiso 0.5 1 calc GR . . D -3
H26B H -0.098532 0.249914 0.400844 0.123 Uiso 0.5 1 calc GR . . D -3
H26C H -0.102602 0.317014 0.438715 0.123 Uiso 0.5 1 calc GR . . D -3


_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
U1 O4 2.322(5) . ?
U1 O4 2.322(5) 7_565 ?
U1 O3 2.221(6) 7_565 ?
U1 O3 2.221(6) . ?
U1 O1 1.790(8) . ?
U1 O2 1.948(7) . ?
Ho1 Cl1 2.705(2) . ?
Ho1 O5 2.033(5) . ?
Ho1 O7 2.372(5) . ?
Ho1 O4 2.321(5) . ?
Ho1 O6 2.266(5) . ?
Ho1 O2 2.485(5) . ?
Ho2 Ho2 0.0000(10) 7_565 ?
Ho2 O7 2.352(7) . ?
Ho2 O6 2.291(6) . ?
Ho2 O6 2.292(6) 7_565 ?
Ho2 O2 2.414(8) . ?
Ho2 O8 2.001(8) . ?
Ho2 O9 2.445(9) . ?
O5 C12 1.411(10) . ?
O7 C20 1.472(12) . ?
O4 C5 1.451(9) . ?
O3 C1 1.361(11) . ?
O6 C16 1.442(10) . ?
O8 C23 1.452(15) . ?
O9 H9A 0.9248 . ?
O9 H9B 0.9259 . ?
C5 C8 1.402(19) . ?
C5 C10 1.575(19) . ?
C5 C11 1.536(17) . ?
C5 C6 1.56(2) . ?
C5 C9 1.46(2) . ?
C5 C7 1.517(19) . ?
C20 C21 1.520(14) . ?
C20 C22 1.513(10) 7_565 ?
C20 C22 1.512(10) . ?
C12 C13 1.507(13) . ?
C12 C15 1.542(13) . ?
C12 C14 1.497(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.522(15) . ?
C16 C19 1.535(12) . ?
C16 C17 1.526(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 C3 1.538(14) . ?
C1 C4 1.514(16) . ?
C1 C2 1.543(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 C24 1.40(2) . ?
C23 C25 1.80(3) . ?
C23 C26 1.36(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 U1 O4 95.9(3) . 7_565 ?
O3 U1 O4 87.0(2) 7_565 . ?
O3 U1 O4 168.82(19) 7_565 7_565 ?
O3 U1 O4 168.82(18) . . ?
O3 U1 O4 87.0(2) . 7_565 ?
O3 U1 O3 88.2(3) 7_565 . ?
O1 U1 O4 96.9(2) . . ?
O1 U1 O4 96.9(2) . 7_565 ?
O1 U1 O3 93.4(3) . . ?
O1 U1 O3 93.4(2) . 7_565 ?
O1 U1 O2 169.5(4) . . ?
O2 U1 O4 76.19(18) . . ?
O2 U1 O4 76.19(18) . 7_565 ?
O2 U1 O3 94.1(2) . . ?
O2 U1 O3 94.1(2) . 7_565 ?
O5 Ho1 Cl1 96.91(16) . . ?
O5 Ho1 O7 109.8(2) . . ?
O5 Ho1 O4 118.7(2) . . ?
O5 Ho1 O6 104.1(2) . . ?
O5 Ho1 O2 174.2(2) . . ?
O7 Ho1 Cl1 74.60(15) . . ?
O7 Ho1 O2 65.5(2) . . ?
O4 Ho1 Cl1 81.57(14) . . ?
O4 Ho1 O7 127.84(19) . . ?
O4 Ho1 O2 66.9(2) . . ?
O6 Ho1 Cl1 147.70(16) . . ?
O6 Ho1 O7 75.3(2) . . ?
O6 Ho1 O4 108.42(18) . . ?
O6 Ho1 O2 71.8(2) . . ?
O2 Ho1 Cl1 85.18(14) . . ?
Ho2 Ho2 Ho1 0(10) 7_565 7_565 ?
Ho2 Ho2 O7 0(10) 7_565 . ?
Ho2 Ho2 O6 0(10) 7_565 7_565 ?
Ho2 Ho2 O6 0(10) 7_565 . ?
Ho2 Ho2 O2 0(10) 7_565 . ?
Ho2 Ho2 O8 0(10) 7_565 . ?
Ho2 Ho2 O9 0(10) 7_565 . ?
O7 Ho2 Ho1 42.85(11) . 7_565 ?
O7 Ho2 O2 66.9(2) . . ?
O7 Ho2 O9 144.4(3) . . ?
O6 Ho2 Ho1 101.55(12) . 7_565 ?
O6 Ho2 Ho1 40.06(12) 7_565 7_565 ?
O6 Ho2 O7 75.22(13) 7_565 . ?
O6 Ho2 O7 75.22(13) . . ?
O6 Ho2 O6 141.1(3) . 7_565 ?
O6 Ho2 O2 72.76(13) 7_565 . ?
O6 Ho2 O2 72.76(13) . . ?
O6 Ho2 O9 94.78(15) . . ?
O6 Ho2 O9 94.78(15) 7_565 . ?
O2 Ho2 Ho1 45.64(11) . 7_565 ?
O2 Ho2 O9 77.5(3) . . ?
O8 Ho2 Ho1 137.33(15) . 7_565 ?
O8 Ho2 O7 117.5(3) . . ?
O8 Ho2 O6 107.88(13) . . ?
O8 Ho2 O6 107.88(13) . 7_565 ?
O8 Ho2 O2 175.6(3) . . ?
O8 Ho2 O9 98.1(3) . . ?
O9 Ho2 Ho1 109.6(2) . 7_565 ?
Ho1 Cl1 Ho1 82.24(8) 7_565 . ?
C12 O5 Ho1 172.4(5) . . ?
Ho1 O7 Ho1 97.2(3) . 7_565 ?
Ho2 O7 Ho1 94.73(19) . 7_565 ?
Ho2 O7 Ho1 94.73(19) 7_565 . ?
Ho2 O7 Ho1 94.73(19) 7_565 7_565 ?
Ho2 O7 Ho1 94.73(19) . . ?
Ho2 O7 Ho2 0.00(2) 7_565 . ?
C20 O7 Ho1 122.8(3) . . ?
C20 O7 Ho1 122.8(3) . 7_565 ?
C20 O7 Ho2 117.7(6) . . ?
C20 O7 Ho2 117.7(6) . 7_565 ?
Ho1 O4 U1 105.1(2) . . ?
C5 O4 U1 132.3(4) . . ?
C5 O4 Ho1 122.4(4) . . ?
C1 O3 U1 147.3(6) . . ?
Ho1 O6 Ho2 99.4(2) . 7_565 ?
Ho1 O6 Ho2 99.4(2) . . ?
Ho2 O6 Ho2 0.00(2) 7_565 . ?
C16 O6 Ho1 126.3(5) . . ?
C16 O6 Ho2 134.4(5) . 7_565 ?
C16 O6 Ho2 134.4(5) . . ?
U1 O2 Ho1 111.9(2) . 7_565 ?
U1 O2 Ho1 111.9(2) . . ?
U1 O2 Ho2 147.2(3) . . ?
U1 O2 Ho2 147.2(3) . 7_565 ?
Ho1 O2 Ho1 91.5(2) . 7_565 ?
Ho2 O2 Ho1 90.4(2) 7_565 7_565 ?
Ho2 O2 Ho1 90.4(2) 7_565 . ?
Ho2 O2 Ho1 90.4(2) . 7_565 ?
Ho2 O2 Ho1 90.4(2) . . ?
Ho2 O2 Ho2 0.000(2) 7_565 . ?
Ho2 O8 Ho2 0.0 7_565 . ?
C23 O8 Ho2 179.7(8) . 7_565 ?
C23 O8 Ho2 179.7(8) . . ?
Ho2 O9 Ho2 0.00(2) 7_565 . ?
Ho2 O9 H9A 111.9 . . ?
Ho2 O9 H9A 111.9 7_565 . ?
Ho2 O9 H9B 112.1 . . ?
Ho2 O9 H9B 112.1 7_565 . ?
H9A O9 H9B 102.0 . . ?
O4 C5 C10 104.9(8) . . ?
O4 C5 C11 111.5(8) . . ?
O4 C5 C6 101.3(9) . . ?
O4 C5 C9 114.4(9) . . ?
O4 C5 C7 109.4(9) . . ?
C8 C5 O4 112.2(9) . . ?
C8 C5 C6 114.1(13) . . ?
C8 C5 C7 114.5(12) . . ?
C11 C5 C10 104.8(11) . . ?
C9 C5 C10 108.3(12) . . ?
C9 C5 C11 112.1(11) . . ?
C7 C5 C6 104.4(12) . . ?
O7 C20 C21 109.9(8) . . ?
O7 C20 C22 107.9(6) . 7_565 ?
O7 C20 C22 107.9(6) . . ?
C22 C20 C21 110.9(6) 7_565 . ?
C22 C20 C21 110.9(6) . . ?
C22 C20 C22 109.2(10) . 7_565 ?
O5 C12 C13 110.2(7) . . ?
O5 C12 C15 110.0(7) . . ?
O5 C12 C14 109.5(8) . . ?
C13 C12 C15 108.0(9) . . ?
C14 C12 C13 111.2(9) . . ?
C14 C12 C15 107.9(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
O6 C16 C18 108.8(7) . . ?
O6 C16 C19 107.8(8) . . ?
O6 C16 C17 109.0(8) . . ?
C18 C16 C19 110.7(8) . . ?
C18 C16 C17 110.2(10) . . ?
C17 C16 C19 110.4(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C1 C3 108.1(8) . . ?
O3 C1 C4 107.7(8) . . ?
O3 C1 C2 111.5(9) . . ?
C3 C1 C2 109.3(9) . . ?
C4 C1 C3 109.7(9) . . ?
C4 C1 C2 110.5(10) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 C23 C25 101.8(8) . . ?
C24 C23 O8 110.6(12) . . ?
C24 C23 C25 92.2(13) . . ?
C26 C23 O8 112.2(13) . . ?
C26 C23 C24 131.3(14) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C9 H9C 109.5 . . ?
C5 C9 H9D 109.5 . . ?
C5 C9 H9E 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O4 C5 C8 -109.2(11) . . . . ?
U1 O4 C5 C10 -62.1(10) . . . . ?
U1 O4 C5 C11 -175.0(8) . . . . ?
U1 O4 C5 C6 128.7(9) . . . . ?
U1 O4 C5 C9 56.5(12) . . . . ?
U1 O4 C5 C7 18.9(12) . . . . ?
U1 O3 C1 C3 -120.6(10) . . . . ?
U1 O3 C1 C4 121.0(10) . . . . ?
U1 O3 C1 C2 -0.4(17) . . . . ?
Ho1 O7 C20 C21 -63.2(4) . . . . ?
Ho1 O7 C20 C21 63.2(4) 7_565 . . . ?
Ho1 O7 C20 C22 -57.8(9) 7_565 . . . ?
Ho1 O7 C20 C22 57.8(9) . . . 7_565 ?
Ho1 O7 C20 C22 175.7(5) . . . . ?
Ho1 O7 C20 C22 -175.7(5) 7_565 . . 7_565 ?
Ho1 O4 C5 C8 64.6(12) . . . . ?
Ho1 O4 C5 C10 111.8(9) . . . . ?
Ho1 O4 C5 C11 -1.1(11) . . . . ?
Ho1 O4 C5 C6 -57.4(10) . . . . ?
Ho1 O4 C5 C9 -129.6(10) . . . . ?
Ho1 O4 C5 C7 -167.2(9) . . . . ?
Ho1 O6 C16 C18 26.4(9) . . . . ?
Ho1 O6 C16 C19 146.5(6) . . . . ?
Ho1 O6 C16 C17 -93.7(9) . . . . ?
Ho2 O7 C20 C21 180.000(2) 7_565 . . . ?
Ho2 O7 C20 C21 180.000(2) . . . . ?
Ho2 O7 C20 C22 -59.0(6) 7_565 . . 7_565 ?
Ho2 O7 C20 C22 59.0(6) 7_565 . . . ?
Ho2 O7 C20 C22 59.0(6) . . . . ?
Ho2 O7 C20 C22 -59.0(6) . . . 7_565 ?
Ho2 O6 C16 C18 -154.5(6) . . . . ?
Ho2 O6 C16 C18 -154.5(6) 7_565 . . . ?
Ho2 O6 C16 C19 -34.4(10) 7_565 . . . ?
Ho2 O6 C16 C19 -34.4(10) . . . . ?
Ho2 O6 C16 C17 85.4(10) 7_565 . . . ?
Ho2 O6 C16 C17 85.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT213_mo_dg107_pnmaa      
;
PROBLEM: Atom C24             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: This is due to the high thermal motion 
despite a global rigid bond restraint.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_uo2nd
_database_code_depnum_ccdc_archive 'CCDC 2110474'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C30 H66 Nd2 O11 U), 2(C6 H6)'
_chemical_formula_sum            'C72 H144 Nd4 O22 U2'
_chemical_formula_weight         2414.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Nd Nd -0.1943 3.0179 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.2728(7)
_cell_length_b                   16.2896(7)
_cell_length_c                   20.7284(9)
_cell_angle_alpha                104.640(3)
_cell_angle_beta                 90.796(4)
_cell_angle_gamma                106.853(3)
_cell_volume                     4754.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      26.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.597
_exptl_absorpt_correction_T_max  0.4685
_exptl_absorpt_correction_T_min  0.4685
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
The absorption correction (X-RED; Stoe & Cie, 2001) 
was performed after optimizing the crystal shape 
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1982
_diffrn_reflns_av_unetI/netI     0.1326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            108865
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.881
_diffrn_reflns_theta_min         1.627
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10715
_reflns_number_total             20211
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.431
_refine_diff_density_min         -3.067
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.00039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         20211
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      0.873
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C)
3.b Aromatic/amide H refined with riding coordinates:
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C61(H61), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
3.c Fitted hexagon refined as free rotating group:
 C62(C63,C64,C65,C66,C61), C67(C68,C69,C70,C71,C72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.82771(3) 0.71412(2) 0.48923(2) 0.03563(11) Uani 1 1 d . . . . .
Nd1 Nd 0.96080(4) 0.80047(3) 0.37153(3) 0.03491(13) Uani 1 1 d . . . . .
Nd2 Nd 0.76918(4) 0.88451(3) 0.44224(3) 0.03305(13) Uani 1 1 d . . . . .
O1 O 0.7555(5) 0.6026(4) 0.4770(4) 0.0444(18) Uani 1 1 d . . . . .
O2 O 0.8959(4) 0.8297(4) 0.4891(3) 0.0354(15) Uani 1 1 d . . . . .
O3 O 0.8795(5) 0.7230(5) 0.5862(4) 0.0479(18) Uani 1 1 d . . . . .
O4 O 0.9420(4) 0.6834(4) 0.4273(3) 0.0381(16) Uani 1 1 d . . . . .
O5 O 0.7181(4) 0.7825(4) 0.5117(3) 0.0353(15) Uani 1 1 d . . . . .
O6 O 0.7906(4) 0.7365(4) 0.3831(3) 0.0344(15) Uani 1 1 d . . . . .
O7 O 0.8956(4) 0.9154(4) 0.3811(3) 0.0375(16) Uani 1 1 d . . . . .
O8 O 0.9813(5) 0.7590(5) 0.2699(4) 0.0457(18) Uani 1 1 d . . . . .
O9 O 0.6600(5) 0.9003(5) 0.3894(3) 0.0413(17) Uani 1 1 d . . . . .
O10 O 1.1145(4) 0.8649(5) 0.4130(4) 0.0477(19) Uani 1 1 d . . . . .
O11 O 0.7881(5) 1.0070(4) 0.5351(4) 0.0441(17) Uani 1 1 d . . . . .
C1 C 0.8877(7) 0.6847(7) 0.6406(6) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.9826(8) 0.7339(10) 0.6768(7) 0.086(5) Uani 1 1 d . . . . .
H2A H 0.991240 0.709861 0.714419 0.130 Uiso 1 1 calc R . . . .
H2B H 1.029242 0.726274 0.645729 0.130 Uiso 1 1 calc R . . . .
H2C H 0.988764 0.797387 0.693638 0.130 Uiso 1 1 calc R . . . .
C3 C 0.8128(8) 0.6992(8) 0.6859(6) 0.058(3) Uani 1 1 d . . . . .
H3A H 0.816360 0.673850 0.723669 0.087 Uiso 1 1 calc R . . . .
H3B H 0.821358 0.763139 0.702860 0.087 Uiso 1 1 calc R . . . .
H3C H 0.752458 0.669880 0.660409 0.087 Uiso 1 1 calc R . . . .
C4 C 0.8729(10) 0.5856(9) 0.6124(7) 0.073(4) Uani 1 1 d . . . . .
H4A H 0.878401 0.559076 0.649198 0.109 Uiso 1 1 calc R . . . .
H4B H 0.811451 0.557392 0.588476 0.109 Uiso 1 1 calc R . . . .
H4C H 0.919260 0.576484 0.581513 0.109 Uiso 1 1 calc R . . . .
C5 C 0.9962(7) 0.6219(7) 0.4210(6) 0.048(3) Uani 1 1 d . . . . .
C6 C 1.0654(8) 0.6556(9) 0.4815(6) 0.065(4) Uani 1 1 d . . . . .
H6A H 1.103046 0.615558 0.478811 0.098 Uiso 1 1 calc R . . . .
H6B H 1.104955 0.715511 0.482948 0.098 Uiso 1 1 calc R . . . .
H6C H 1.033176 0.657814 0.522201 0.098 Uiso 1 1 calc R . . . .
C7 C 0.9292(8) 0.5286(7) 0.4174(8) 0.073(4) Uani 1 1 d . . . . .
H7A H 0.963849 0.485712 0.413135 0.109 Uiso 1 1 calc R . . . .
H7B H 0.897449 0.531121 0.458228 0.109 Uiso 1 1 calc R . . . .
H7C H 0.884027 0.510010 0.378390 0.109 Uiso 1 1 calc R . . . .
C8 C 1.0422(9) 0.6212(9) 0.3566(6) 0.062(3) Uani 1 1 d . . . . .
H8A H 1.079436 0.580364 0.350744 0.093 Uiso 1 1 calc R . . . .
H8B H 0.995175 0.601379 0.318703 0.093 Uiso 1 1 calc R . . . .
H8C H 1.081758 0.681339 0.358876 0.093 Uiso 1 1 calc R . . . .
C9 C 0.6408(7) 0.7792(7) 0.5523(5) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.5721(7) 0.8094(8) 0.5198(6) 0.057(3) Uani 1 1 d . . . . .
H10A H 0.519440 0.807622 0.546559 0.085 Uiso 1 1 calc R . . . .
H10B H 0.600646 0.870420 0.517035 0.085 Uiso 1 1 calc R . . . .
H10C H 0.551110 0.769896 0.474680 0.085 Uiso 1 1 calc R . . . .
C11 C 0.6796(9) 0.8406(7) 0.6218(6) 0.056(3) Uani 1 1 d . . . . .
H11A H 0.629710 0.840485 0.651029 0.084 Uiso 1 1 calc R . . . .
H11B H 0.725423 0.819511 0.640647 0.084 Uiso 1 1 calc R . . . .
H11C H 0.708558 0.901254 0.618307 0.084 Uiso 1 1 calc R . . . .
C12 C 0.5984(8) 0.6834(7) 0.5567(6) 0.049(3) Uani 1 1 d . . . . .
H12A H 0.546264 0.680577 0.583966 0.074 Uiso 1 1 calc R . . . .
H12B H 0.577109 0.643891 0.511561 0.074 Uiso 1 1 calc R . . . .
H12C H 0.644661 0.664537 0.577273 0.074 Uiso 1 1 calc R . . . .
C13 C 0.7262(7) 0.6739(6) 0.3261(5) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.6302(7) 0.6493(8) 0.3488(6) 0.053(3) Uani 1 1 d . . . . .
H14A H 0.587118 0.607751 0.311148 0.079 Uiso 1 1 calc R . . . .
H14B H 0.630048 0.621075 0.385311 0.079 Uiso 1 1 calc R . . . .
H14C H 0.611617 0.703176 0.364483 0.079 Uiso 1 1 calc R . . . .
C15 C 0.7313(7) 0.7206(7) 0.2715(5) 0.045(3) Uani 1 1 d . . . . .
H15A H 0.689350 0.681151 0.232511 0.068 Uiso 1 1 calc R . . . .
H15B H 0.713676 0.774979 0.287803 0.068 Uiso 1 1 calc R . . . .
H15C H 0.794273 0.736156 0.258552 0.068 Uiso 1 1 calc R . . . .
C16 C 0.7589(8) 0.5900(7) 0.3033(6) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.717448 0.546995 0.265373 0.076 Uiso 1 1 calc R . . . .
H16B H 0.821382 0.607239 0.289663 0.076 Uiso 1 1 calc R . . . .
H16C H 0.758655 0.562844 0.340467 0.076 Uiso 1 1 calc R . . . .
C17 C 0.9283(6) 0.9935(6) 0.3581(5) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.8988(8) 1.0673(6) 0.4034(6) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.920676 1.121434 0.388258 0.073 Uiso 1 1 calc R . . . .
H18B H 0.831580 1.049353 0.401847 0.073 Uiso 1 1 calc R . . . .
H18C H 0.924968 1.078822 0.449399 0.073 Uiso 1 1 calc R . . . .
C19 C 0.8860(7) 0.9709(7) 0.2851(5) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.907369 1.023425 0.267936 0.066 Uiso 1 1 calc R . . . .
H19B H 0.905078 0.921989 0.257160 0.066 Uiso 1 1 calc R . . . .
H19C H 0.818856 0.952955 0.283965 0.066 Uiso 1 1 calc R . . . .
C20 C 1.0328(7) 1.0191(7) 0.3582(5) 0.043(3) Uani 1 1 d . . . . .
H20A H 1.054913 1.072609 0.342317 0.065 Uiso 1 1 calc R . . . .
H20B H 1.060583 1.030900 0.403782 0.065 Uiso 1 1 calc R . . . .
H20C H 1.049876 0.970069 0.328500 0.065 Uiso 1 1 calc R . . . .
C21 C 1.0107(8) 0.7333(7) 0.2051(5) 0.048(3) Uani 1 1 d . . . . .
C22 C 0.9788(10) 0.7832(10) 0.1611(7) 0.077(4) Uani 1 1 d . . . . .
H22A H 0.998434 0.766328 0.116100 0.116 Uiso 1 1 calc R . . . .
H22B H 0.911642 0.767839 0.158244 0.116 Uiso 1 1 calc R . . . .
H22C H 1.005831 0.847421 0.180584 0.116 Uiso 1 1 calc R . . . .
C23 C 1.1126(9) 0.7553(11) 0.2095(7) 0.081(4) Uani 1 1 d . . . . .
H23A H 1.132168 0.737387 0.164606 0.121 Uiso 1 1 calc R . . . .
H23B H 1.140371 0.819636 0.228380 0.121 Uiso 1 1 calc R . . . .
H23C H 1.132464 0.723557 0.238338 0.121 Uiso 1 1 calc R . . . .
C24 C 0.9662(12) 0.6325(9) 0.1773(7) 0.092(5) Uani 1 1 d . . . . .
H24A H 0.985212 0.612803 0.132512 0.137 Uiso 1 1 calc R . . . .
H24B H 0.985660 0.601658 0.207030 0.137 Uiso 1 1 calc R . . . .
H24C H 0.899122 0.618765 0.174562 0.137 Uiso 1 1 calc R . . . .
C25 C 0.5884(7) 0.9258(8) 0.3642(5) 0.047(3) Uani 1 1 d . . . . .
C26 C 0.5770(9) 1.0040(9) 0.4165(7) 0.068(4) Uani 1 1 d . . . . .
H26A H 0.527654 1.023146 0.400329 0.102 Uiso 1 1 calc R . . . .
H26B H 0.561451 0.986705 0.457892 0.102 Uiso 1 1 calc R . . . .
H26C H 0.634575 1.053187 0.425424 0.102 Uiso 1 1 calc R . . . .
C27 C 0.5007(8) 0.8465(9) 0.3512(7) 0.067(4) Uani 1 1 d . . . . .
H27A H 0.449901 0.862615 0.333633 0.100 Uiso 1 1 calc R . . . .
H27B H 0.510328 0.795602 0.318378 0.100 Uiso 1 1 calc R . . . .
H27C H 0.485695 0.830647 0.393115 0.100 Uiso 1 1 calc R . . . .
C28 C 0.6144(8) 0.9491(9) 0.2983(6) 0.057(3) Uani 1 1 d . . . . .
H28A H 0.565450 0.966956 0.280134 0.086 Uiso 1 1 calc R . . . .
H28B H 0.671938 0.998240 0.306721 0.086 Uiso 1 1 calc R . . . .
H28C H 0.622501 0.896921 0.266059 0.086 Uiso 1 1 calc R . . . .
C29 C 1.1940(7) 0.9175(7) 0.4256(6) 0.047(3) Uani 1 1 d . . . . .
C30 C 1.2712(9) 0.8908(10) 0.3924(8) 0.084(5) Uani 1 1 d . . . . .
H30A H 1.247766 0.830209 0.362955 0.126 Uiso 1 1 calc R . . . .
H30B H 1.299405 0.931957 0.365985 0.126 Uiso 1 1 calc R . . . .
H30C H 1.317347 0.892699 0.426603 0.126 Uiso 1 1 calc R . . . .
U2 U 0.50342(3) 0.29260(2) 0.01933(2) 0.03381(10) Uani 1 1 d . . . . .
Nd3 Nd 0.58410(4) 0.19861(3) 0.13363(3) 0.03366(13) Uani 1 1 d . . . . .
Nd4 Nd 0.34108(4) 0.11365(3) 0.05649(3) 0.03364(13) Uani 1 1 d . . . . .
O12 O 0.4994(5) 0.4039(4) 0.0351(4) 0.0435(17) Uani 1 1 d . . . . .
O13 O 0.5020(4) 0.1766(4) 0.0151(3) 0.0348(15) Uani 1 1 d . . . . .
O14 O 0.5504(5) 0.2930(5) -0.0753(3) 0.0446(18) Uani 1 1 d . . . . .
O15 O 0.3512(4) 0.2228(4) -0.0059(3) 0.0362(16) Uani 1 1 d . . . . .
O16 O 0.6374(4) 0.3185(4) 0.0822(3) 0.0349(15) Uani 1 1 d . . . . .
O17 O 0.4528(4) 0.2630(4) 0.1229(3) 0.0308(14) Uani 1 1 d . . . . .
O18 O 0.4489(4) 0.0801(4) 0.1172(3) 0.0344(15) Uani 1 1 d . . . . .
O19 O 0.6298(5) 0.2384(5) 0.2365(3) 0.0447(18) Uani 1 1 d . . . . .
O20 O 0.2225(4) 0.0888(4) 0.1065(3) 0.0415(17) Uani 1 1 d . . . . .
O21 O 0.6951(5) 0.1325(5) 0.0914(4) 0.0455(18) Uani 1 1 d . . . . .
O22 O 0.2864(5) -0.0039(4) -0.0393(3) 0.0433(17) Uani 1 1 d . . . . .
C31 C 0.5799(7) 0.3366(7) -0.1276(5) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.6417(9) 0.2881(9) -0.1669(6) 0.063(4) Uani 1 1 d . . . . .
H32A H 0.663811 0.314963 -0.203189 0.095 Uiso 1 1 calc R . . . .
H32B H 0.694220 0.292744 -0.136980 0.095 Uiso 1 1 calc R . . . .
H32C H 0.606928 0.225206 -0.185798 0.095 Uiso 1 1 calc R . . . .
C33 C 0.4965(8) 0.3277(10) -0.1702(6) 0.068(4) Uani 1 1 d . . . . .
H33A H 0.514769 0.356654 -0.206080 0.103 Uiso 1 1 calc R . . . .
H33B H 0.463738 0.264437 -0.189849 0.103 Uiso 1 1 calc R . . . .
H33C H 0.456144 0.356039 -0.142715 0.103 Uiso 1 1 calc R . . . .
C34 C 0.6294(9) 0.4334(7) -0.0958(6) 0.059(3) Uani 1 1 d . . . . .
H34A H 0.649693 0.463413 -0.130867 0.088 Uiso 1 1 calc R . . . .
H34B H 0.587810 0.461059 -0.069291 0.088 Uiso 1 1 calc R . . . .
H34C H 0.682939 0.438702 -0.066670 0.088 Uiso 1 1 calc R . . . .
C35 C 0.2766(7) 0.2280(7) -0.0476(6) 0.047(3) Uani 1 1 d . . . . .
C36 C 0.2881(8) 0.3245(8) -0.0443(6) 0.058(3) Uani 1 1 d . . . . .
H36A H 0.237860 0.328049 -0.072340 0.088 Uiso 1 1 calc R . . . .
H36B H 0.286912 0.357546 0.002162 0.088 Uiso 1 1 calc R . . . .
H36C H 0.346975 0.350491 -0.060509 0.088 Uiso 1 1 calc R . . . .
C37 C 0.2789(8) 0.1747(8) -0.1183(6) 0.059(3) Uani 1 1 d . . . . .
H37A H 0.229019 0.177373 -0.147247 0.089 Uiso 1 1 calc R . . . .
H37B H 0.338011 0.199596 -0.134626 0.089 Uiso 1 1 calc R . . . .
H37C H 0.270989 0.112621 -0.118972 0.089 Uiso 1 1 calc R . . . .
C38 C 0.1870(7) 0.1871(8) -0.0206(6) 0.052(3) Uani 1 1 d . . . . .
H38A H 0.135350 0.189660 -0.047806 0.078 Uiso 1 1 calc R . . . .
H38B H 0.180855 0.124906 -0.022635 0.078 Uiso 1 1 calc R . . . .
H38C H 0.187072 0.220371 0.025928 0.078 Uiso 1 1 calc R . . . .
C39 C 0.7306(6) 0.3786(6) 0.0882(5) 0.036(2) Uani 1 1 d . . . . .
C40 C 0.7750(8) 0.3419(8) 0.0278(6) 0.057(3) Uani 1 1 d . . . . .
H40A H 0.838138 0.380416 0.029830 0.085 Uiso 1 1 calc R . . . .
H40B H 0.775776 0.281752 0.027280 0.085 Uiso 1 1 calc R . . . .
H40C H 0.740013 0.339535 -0.012930 0.085 Uiso 1 1 calc R . . . .
C41 C 0.7258(8) 0.4723(7) 0.0906(6) 0.059(3) Uani 1 1 d . . . . .
H41A H 0.788227 0.513151 0.094609 0.088 Uiso 1 1 calc R . . . .
H41B H 0.692019 0.470249 0.049393 0.088 Uiso 1 1 calc R . . . .
H41C H 0.694188 0.493091 0.129273 0.088 Uiso 1 1 calc R . . . .
C42 C 0.7803(8) 0.3797(8) 0.1518(5) 0.052(3) Uani 1 1 d . . . . .
H42A H 0.843280 0.419824 0.156725 0.078 Uiso 1 1 calc R . . . .
H42B H 0.748149 0.400678 0.190099 0.078 Uiso 1 1 calc R . . . .
H42C H 0.781942 0.319476 0.149897 0.078 Uiso 1 1 calc R . . . .
C43 C 0.4258(7) 0.3220(6) 0.1791(5) 0.037(2) Uani 1 1 d . . . . .
C44 C 0.5078(8) 0.4056(7) 0.2048(6) 0.049(3) Uani 1 1 d . . . . .
H44A H 0.491480 0.446518 0.242765 0.074 Uiso 1 1 calc R . . . .
H44B H 0.560127 0.389140 0.219380 0.074 Uiso 1 1 calc R . . . .
H44C H 0.524387 0.434890 0.168926 0.074 Uiso 1 1 calc R . . . .
C45 C 0.4048(7) 0.2721(7) 0.2329(5) 0.044(3) Uani 1 1 d . . . . .
H45A H 0.386208 0.309158 0.272030 0.066 Uiso 1 1 calc R . . . .
H45B H 0.354834 0.216494 0.215224 0.066 Uiso 1 1 calc R . . . .
H45C H 0.459781 0.258552 0.246092 0.066 Uiso 1 1 calc R . . . .
C46 C 0.3424(8) 0.3434(8) 0.1574(5) 0.048(3) Uani 1 1 d . . . . .
H46A H 0.324868 0.383069 0.195541 0.072 Uiso 1 1 calc R . . . .
H46B H 0.356505 0.372941 0.121402 0.072 Uiso 1 1 calc R . . . .
H46C H 0.291427 0.288281 0.141209 0.072 Uiso 1 1 calc R . . . .
C47 C 0.4326(7) 0.0002(6) 0.1401(5) 0.032(2) Uani 1 1 d . . . . .
C48 C 0.5216(8) -0.0244(7) 0.1385(5) 0.048(3) Uani 1 1 d . . . . .
H48A H 0.512282 -0.078302 0.153822 0.072 Uiso 1 1 calc R . . . .
H48B H 0.539581 -0.035398 0.092695 0.072 Uiso 1 1 calc R . . . .
H48C H 0.570168 0.024592 0.168135 0.072 Uiso 1 1 calc R . . . .
C49 C 0.4057(7) 0.0194(8) 0.2110(5) 0.050(3) Uani 1 1 d . . . . .
H49A H 0.394535 -0.034203 0.226835 0.075 Uiso 1 1 calc R . . . .
H49B H 0.455401 0.067670 0.240143 0.075 Uiso 1 1 calc R . . . .
H49C H 0.349589 0.037293 0.211995 0.075 Uiso 1 1 calc R . . . .
C50 C 0.3583(8) -0.0740(7) 0.0929(5) 0.049(3) Uani 1 1 d . . . . .
H50A H 0.346710 -0.128340 0.107850 0.073 Uiso 1 1 calc R . . . .
H50B H 0.301821 -0.057001 0.092638 0.073 Uiso 1 1 calc R . . . .
H50C H 0.378210 -0.084808 0.047591 0.073 Uiso 1 1 calc R . . . .
C51 C 0.6713(7) 0.2629(8) 0.3029(5) 0.054(3) Uani 1 1 d . . . . .
C52 C 0.7634(10) 0.2477(15) 0.3006(9) 0.122(7) Uani 1 1 d . U . . .
H52A H 0.793007 0.264395 0.346211 0.183 Uiso 1 1 calc R . . . .
H52B H 0.755783 0.184692 0.279560 0.183 Uiso 1 1 calc R . . . .
H52C H 0.801851 0.284167 0.274390 0.183 Uiso 1 1 calc R . . . .
C53 C 0.6801(15) 0.3617(10) 0.3323(7) 0.128(8) Uani 1 1 d . . . . .
H53A H 0.708667 0.381549 0.378447 0.192 Uiso 1 1 calc R . . . .
H53B H 0.718304 0.396957 0.305295 0.192 Uiso 1 1 calc R . . . .
H53C H 0.618942 0.369694 0.331918 0.192 Uiso 1 1 calc R . . . .
C54 C 0.6109(9) 0.2087(8) 0.3435(6) 0.060(3) Uani 1 1 d . . . . .
H54A H 0.639912 0.225880 0.389310 0.090 Uiso 1 1 calc R . . . .
H54B H 0.551050 0.219639 0.344260 0.090 Uiso 1 1 calc R . . . .
H54C H 0.602308 0.145314 0.323225 0.090 Uiso 1 1 calc R . . . .
C55 C 0.1357(7) 0.0553(8) 0.1277(5) 0.048(3) Uani 1 1 d . . . . .
C56 C 0.0874(9) 0.1278(9) 0.1354(7) 0.068(4) Uani 1 1 d . . . . .
H56A H 0.026279 0.106643 0.150241 0.102 Uiso 1 1 calc R . . . .
H56B H 0.123915 0.181959 0.168592 0.102 Uiso 1 1 calc R . . . .
H56C H 0.081391 0.140826 0.092199 0.102 Uiso 1 1 calc R . . . .
C57 C 0.0809(9) -0.0279(10) 0.0741(7) 0.084(5) Uani 1 1 d . . . . .
H57A H 0.020073 -0.051924 0.088433 0.125 Uiso 1 1 calc R . . . .
H57B H 0.074038 -0.012507 0.031972 0.125 Uiso 1 1 calc R . . . .
H57C H 0.113471 -0.072710 0.067476 0.125 Uiso 1 1 calc R . . . .
C58 C 0.1460(8) 0.0328(9) 0.1937(6) 0.059(3) Uani 1 1 d . . . . .
H58A H 0.085104 0.009467 0.208187 0.089 Uiso 1 1 calc R . . . .
H58B H 0.178304 -0.012167 0.187809 0.089 Uiso 1 1 calc R . . . .
H58C H 0.181370 0.086663 0.227762 0.089 Uiso 1 1 calc R . . . .
C59 C 0.7389(7) 0.0787(7) 0.0806(6) 0.041(3) Uani 1 1 d . . . . .
C60 C 0.8270(10) 0.1032(10) 0.1211(9) 0.103(6) Uani 1 1 d . . . . .
H60A H 0.855008 0.055078 0.107689 0.154 Uiso 1 1 calc R . . . .
H60B H 0.868353 0.158027 0.114010 0.154 Uiso 1 1 calc R . . . .
H60C H 0.816435 0.112644 0.168554 0.154 Uiso 1 1 calc R . . . .
C62 C 0.6095(7) 0.4706(7) 0.6296(9) 0.109(7) Uani 1 1 d . . . . .
H62 H 0.580366 0.515011 0.645923 0.131 Uiso 1 1 calc R . . . .
C63 C 0.6394(9) 0.4302(9) 0.6734(6) 0.113(7) Uani 1 1 d G . . . .
H63 H 0.630769 0.446949 0.719645 0.136 Uiso 1 1 calc R . . . .
C64 C 0.6820(8) 0.3652(9) 0.6496(7) 0.101(6) Uani 1 1 d G . . . .
H64 H 0.702451 0.337522 0.679493 0.121 Uiso 1 1 calc R . . . .
C65 C 0.6946(7) 0.3406(6) 0.5819(8) 0.097(6) Uani 1 1 d G . . . .
H65 H 0.723731 0.296156 0.565619 0.116 Uiso 1 1 calc R . . . .
C66 C 0.6647(9) 0.3810(9) 0.5381(5) 0.107(7) Uani 1 1 d G . . . .
H66 H 0.673328 0.364216 0.491896 0.129 Uiso 1 1 calc R . . . .
C61 C 0.6221(7) 0.4460(8) 0.5620(8) 0.103(6) Uani 1 1 d G . . . .
H61 H 0.601647 0.473644 0.532047 0.123 Uiso 1 1 calc R . . . .
C67 C 0.9119(11) 0.5798(13) 0.8241(6) 0.136(8) Uani 1 1 d . . . . .
H67 H 0.900717 0.570270 0.777239 0.163 Uiso 1 1 calc R . . . .
C68 C 0.9628(11) 0.6632(10) 0.8637(11) 0.142(9) Uani 1 1 d G . . . .
H68 H 0.986467 0.710763 0.843907 0.170 Uiso 1 1 calc R . . . .
C69 C 0.9792(10) 0.6771(11) 0.9324(10) 0.141(9) Uani 1 1 d G . . . .
H69 H 1.013976 0.734130 0.959446 0.169 Uiso 1 1 calc R . . . .
C70 C 0.9446(13) 0.6075(17) 0.9614(6) 0.167(13) Uani 1 1 d G . . . .
H70 H 0.955734 0.617005 1.008316 0.201 Uiso 1 1 calc R . . . .
C71 C 0.8936(11) 0.5241(14) 0.9218(11) 0.139(9) Uani 1 1 d G . . . .
H71 H 0.869983 0.476512 0.941649 0.167 Uiso 1 1 calc R . . . .
C72 C 0.8773(9) 0.5102(9) 0.8532(10) 0.123(7) Uani 1 1 d G . . . .
H72 H 0.842475 0.453143 0.826110 0.147 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.783(6) . ?
U1 O2 1.870(6) . ?
U1 O3 2.104(7) . ?
U1 O4 2.278(7) . ?
U1 O5 2.259(6) . ?
U1 O6 2.404(6) . ?
Nd1 O2 2.627(6) . ?
Nd1 O4 2.420(6) . ?
Nd1 O6 2.544(6) . ?
Nd1 O7 2.331(7) . ?
Nd1 O8 2.101(7) . ?
Nd1 O10 2.325(6) . ?
Nd2 O2 2.622(6) . ?
Nd2 O5 2.436(6) . ?
Nd2 O6 2.530(6) . ?
Nd2 O7 2.326(6) . ?
Nd2 O9 2.095(7) . ?
Nd2 O11 2.340(7) . ?
O3 C1 1.440(11) . ?
O4 C5 1.457(12) . ?
O5 C9 1.455(11) . ?
O6 C13 1.478(11) . ?
O7 C17 1.429(11) . ?
O8 C21 1.423(13) . ?
O9 C25 1.413(12) . ?
O10 C29 1.246(12) . ?
O11 C29 1.242(12) 2_776 ?
C1 C2 1.516(15) . ?
C1 C3 1.524(15) . ?
C1 C4 1.518(16) . ?
C5 C6 1.507(16) . ?
C5 C7 1.549(14) . ?
C5 C8 1.516(16) . ?
C9 C10 1.498(14) . ?
C9 C11 1.526(15) . ?
C9 C12 1.533(14) . ?
C13 C14 1.517(14) . ?
C13 C15 1.508(15) . ?
C13 C16 1.555(14) . ?
C17 C18 1.512(14) . ?
C17 C19 1.547(13) . ?
C17 C20 1.528(13) . ?
C21 C22 1.524(17) . ?
C21 C23 1.489(16) . ?
C21 C24 1.533(17) . ?
C25 C26 1.505(16) . ?
C25 C27 1.532(16) . ?
C25 C28 1.536(15) . ?
C29 C30 1.491(16) . ?
U2 O12 1.778(7) . ?
U2 O13 1.864(6) . ?
U2 O14 2.099(7) . ?
U2 O15 2.259(6) . ?
U2 O16 2.282(6) . ?
U2 O17 2.406(6) . ?
Nd3 O13 2.635(6) . ?
Nd3 O16 2.402(6) . ?
Nd3 O17 2.550(6) . ?
Nd3 O18 2.332(6) . ?
Nd3 O19 2.110(7) . ?
Nd3 O21 2.328(7) . ?
Nd4 O13 2.621(6) . ?
Nd4 O15 2.422(6) . ?
Nd4 O17 2.561(6) . ?
Nd4 O18 2.325(6) . ?
Nd4 O20 2.087(7) . ?
Nd4 O22 2.326(6) . ?
O14 C31 1.449(11) . ?
O15 C35 1.455(12) . ?
O16 C39 1.459(10) . ?
O17 C43 1.459(11) . ?
O18 C47 1.452(10) . ?
O19 C51 1.416(12) . ?
O20 C55 1.404(12) . ?
O21 C59 1.230(12) . ?
O22 C59 1.248(12) 2_655 ?
C31 C32 1.518(16) . ?
C31 C33 1.490(15) . ?
C31 C34 1.504(14) . ?
C35 C36 1.515(15) . ?
C35 C37 1.510(16) . ?
C35 C38 1.519(14) . ?
C39 C40 1.503(15) . ?
C39 C41 1.537(15) . ?
C39 C42 1.505(13) . ?
C43 C44 1.527(13) . ?
C43 C45 1.525(14) . ?
C43 C46 1.506(14) . ?
C47 C48 1.523(14) . ?
C47 C49 1.513(14) . ?
C47 C50 1.511(13) . ?
C51 C52 1.496(18) . ?
C51 C53 1.54(2) . ?
C51 C54 1.505(15) . ?
C55 C56 1.542(17) . ?
C55 C57 1.525(16) . ?
C55 C58 1.520(15) . ?
C59 C60 1.471(16) . ?
C62 C63 1.3900 . ?
C62 C61 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C61 1.3900 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 171.3(3) . . ?
O1 U1 O3 93.3(3) . . ?
O1 U1 O4 98.0(3) . . ?
O1 U1 O5 97.6(3) . . ?
O1 U1 O6 99.2(3) . . ?
O2 U1 O3 95.4(3) . . ?
O2 U1 O4 80.4(3) . . ?
O2 U1 O5 80.4(2) . . ?
O2 U1 O6 72.1(2) . . ?
O3 U1 O4 101.6(3) . . ?
O3 U1 O5 101.6(3) . . ?
O3 U1 O6 167.5(2) . . ?
O4 U1 O6 76.6(2) . . ?
O5 U1 O4 151.1(2) . . ?
O5 U1 O6 77.0(2) . . ?
O4 Nd1 O2 64.4(2) . . ?
O4 Nd1 O6 71.5(2) . . ?
O6 Nd1 O2 59.13(19) . . ?
O7 Nd1 O2 71.9(2) . . ?
O7 Nd1 O4 133.5(2) . . ?
O7 Nd1 O6 72.9(2) . . ?
O8 Nd1 O2 166.8(2) . . ?
O8 Nd1 O4 112.5(3) . . ?
O8 Nd1 O6 107.7(2) . . ?
O8 Nd1 O7 106.1(3) . . ?
O8 Nd1 O10 97.6(3) . . ?
O10 Nd1 O2 95.4(2) . . ?
O10 Nd1 O4 92.3(2) . . ?
O10 Nd1 O6 153.6(2) . . ?
O10 Nd1 O7 107.5(2) . . ?
O5 Nd2 O2 63.9(2) . . ?
O5 Nd2 O6 71.6(2) . . ?
O6 Nd2 O2 59.4(2) . . ?
O7 Nd2 O2 72.1(2) . . ?
O7 Nd2 O5 133.4(2) . . ?
O7 Nd2 O6 73.3(2) . . ?
O7 Nd2 O11 108.0(2) . . ?
O9 Nd2 O2 167.2(2) . . ?
O9 Nd2 O5 112.8(2) . . ?
O9 Nd2 O6 107.9(2) . . ?
O9 Nd2 O7 106.5(3) . . ?
O9 Nd2 O11 97.7(3) . . ?
O11 Nd2 O2 94.8(2) . . ?
O11 Nd2 O5 90.9(2) . . ?
O11 Nd2 O6 153.0(2) . . ?
U1 O2 Nd1 101.0(3) . . ?
U1 O2 Nd2 101.0(2) . . ?
Nd2 O2 Nd1 91.00(19) . . ?
C1 O3 U1 151.9(7) . . ?
U1 O4 Nd1 96.4(2) . . ?
C5 O4 U1 136.7(6) . . ?
C5 O4 Nd1 126.8(6) . . ?
U1 O5 Nd2 96.3(2) . . ?
C9 O5 U1 138.4(6) . . ?
C9 O5 Nd2 125.3(5) . . ?
U1 O6 Nd1 90.1(2) . . ?
U1 O6 Nd2 90.3(2) . . ?
Nd2 O6 Nd1 95.10(19) . . ?
C13 O6 U1 128.8(5) . . ?
C13 O6 Nd1 121.8(6) . . ?
C13 O6 Nd2 121.4(5) . . ?
Nd2 O7 Nd1 107.0(2) . . ?
C17 O7 Nd1 127.7(6) . . ?
C17 O7 Nd2 125.2(6) . . ?
C21 O8 Nd1 170.4(7) . . ?
C25 O9 Nd2 168.8(7) . . ?
C29 O10 Nd1 161.2(7) . . ?
C29 O11 Nd2 165.9(8) 2_776 . ?
O3 C1 C2 106.7(8) . . ?
O3 C1 C3 107.2(8) . . ?
O3 C1 C4 109.0(10) . . ?
C2 C1 C3 111.3(11) . . ?
C2 C1 C4 112.8(11) . . ?
C4 C1 C3 109.6(9) . . ?
O4 C5 C6 107.5(9) . . ?
O4 C5 C7 107.6(8) . . ?
O4 C5 C8 107.1(8) . . ?
C6 C5 C7 111.9(10) . . ?
C6 C5 C8 111.8(10) . . ?
C8 C5 C7 110.5(11) . . ?
O5 C9 C10 108.3(8) . . ?
O5 C9 C11 106.6(8) . . ?
O5 C9 C12 108.9(9) . . ?
C10 C9 C11 112.1(10) . . ?
C10 C9 C12 110.7(9) . . ?
C11 C9 C12 110.0(9) . . ?
O6 C13 C14 109.0(8) . . ?
O6 C13 C15 106.9(7) . . ?
O6 C13 C16 107.5(8) . . ?
C14 C13 C16 110.6(9) . . ?
C15 C13 C14 111.8(9) . . ?
C15 C13 C16 110.9(9) . . ?
O7 C17 C18 108.3(8) . . ?
O7 C17 C19 107.7(7) . . ?
O7 C17 C20 109.7(8) . . ?
C18 C17 C19 111.3(9) . . ?
C18 C17 C20 111.3(8) . . ?
C20 C17 C19 108.4(8) . . ?
O8 C21 C22 108.2(10) . . ?
O8 C21 C23 110.1(9) . . ?
O8 C21 C24 107.6(10) . . ?
C22 C21 C24 110.6(11) . . ?
C23 C21 C22 110.1(11) . . ?
C23 C21 C24 110.2(12) . . ?
O9 C25 C26 107.7(9) . . ?
O9 C25 C27 107.9(9) . . ?
O9 C25 C28 108.4(9) . . ?
C26 C25 C27 110.7(10) . . ?
C26 C25 C28 112.1(10) . . ?
C27 C25 C28 109.9(9) . . ?
O10 C29 C30 119.8(10) . . ?
O11 C29 O10 122.3(10) 2_776 . ?
O11 C29 C30 117.9(10) 2_776 . ?
O12 U2 O13 171.7(3) . . ?
O12 U2 O14 92.4(3) . . ?
O12 U2 O15 97.8(3) . . ?
O12 U2 O16 99.1(3) . . ?
O12 U2 O17 99.0(3) . . ?
O13 U2 O14 95.9(3) . . ?
O13 U2 O15 80.6(2) . . ?
O13 U2 O16 79.1(2) . . ?
O13 U2 O17 72.8(2) . . ?
O14 U2 O15 102.5(3) . . ?
O14 U2 O16 101.2(3) . . ?
O14 U2 O17 168.7(2) . . ?
O15 U2 O16 150.1(2) . . ?
O15 U2 O17 76.6(2) . . ?
O16 U2 O17 76.6(2) . . ?
O16 Nd3 O13 63.55(19) . . ?
O16 Nd3 O17 71.8(2) . . ?
O17 Nd3 O13 59.42(19) . . ?
O18 Nd3 O13 72.0(2) . . ?
O18 Nd3 O16 133.3(2) . . ?
O18 Nd3 O17 73.8(2) . . ?
O19 Nd3 O13 165.4(2) . . ?
O19 Nd3 O16 111.8(2) . . ?
O19 Nd3 O17 106.2(2) . . ?
O19 Nd3 O18 107.5(2) . . ?
O19 Nd3 O21 99.4(3) . . ?
O21 Nd3 O13 94.8(2) . . ?
O21 Nd3 O16 93.3(2) . . ?
O21 Nd3 O17 153.7(2) . . ?
O21 Nd3 O18 104.5(2) . . ?
O15 Nd4 O13 64.2(2) . . ?
O15 Nd4 O17 70.91(19) . . ?
O17 Nd4 O13 59.46(19) . . ?
O18 Nd4 O13 72.4(2) . . ?
O18 Nd4 O15 133.6(2) . . ?
O18 Nd4 O17 73.7(2) . . ?
O18 Nd4 O22 107.8(2) . . ?
O20 Nd4 O13 167.5(2) . . ?
O20 Nd4 O15 113.6(2) . . ?
O20 Nd4 O17 108.1(2) . . ?
O20 Nd4 O18 105.2(2) . . ?
O20 Nd4 O22 97.3(3) . . ?
O22 Nd4 O13 95.1(2) . . ?
O22 Nd4 O15 92.0(2) . . ?
O22 Nd4 O17 153.5(2) . . ?
U2 O13 Nd3 101.2(2) . . ?
U2 O13 Nd4 101.2(3) . . ?
Nd4 O13 Nd3 90.73(19) . . ?
C31 O14 U2 152.0(6) . . ?
U2 O15 Nd4 96.7(2) . . ?
C35 O15 U2 137.2(6) . . ?
C35 O15 Nd4 126.0(5) . . ?
U2 O16 Nd3 97.1(2) . . ?
C39 O16 U2 135.4(5) . . ?
C39 O16 Nd3 127.3(5) . . ?
U2 O17 Nd3 90.1(2) . . ?
U2 O17 Nd4 89.48(18) . . ?
Nd3 O17 Nd4 94.1(2) . . ?
C43 O17 U2 128.0(5) . . ?
C43 O17 Nd3 123.2(5) . . ?
C43 O17 Nd4 122.1(5) . . ?
Nd4 O18 Nd3 106.8(2) . . ?
C47 O18 Nd3 127.8(5) . . ?
C47 O18 Nd4 125.3(5) . . ?
C51 O19 Nd3 172.5(7) . . ?
C55 O20 Nd4 167.1(7) . . ?
C59 O21 Nd3 159.0(7) . . ?
C59 O22 Nd4 164.7(7) 2_655 . ?
O14 C31 C32 106.0(8) . . ?
O14 C31 C33 107.9(8) . . ?
O14 C31 C34 108.8(8) . . ?
C33 C31 C32 111.5(10) . . ?
C33 C31 C34 109.9(10) . . ?
C34 C31 C32 112.4(9) . . ?
O15 C35 C36 109.5(8) . . ?
O15 C35 C37 108.2(9) . . ?
O15 C35 C38 107.6(8) . . ?
C36 C35 C38 110.4(10) . . ?
C37 C35 C36 111.2(10) . . ?
C37 C35 C38 109.8(9) . . ?
O16 C39 C40 106.7(8) . . ?
O16 C39 C41 108.9(8) . . ?
O16 C39 C42 108.2(8) . . ?
C40 C39 C41 111.5(9) . . ?
C40 C39 C42 111.0(9) . . ?
C42 C39 C41 110.3(9) . . ?
O17 C43 C44 107.8(8) . . ?
O17 C43 C45 106.3(8) . . ?
O17 C43 C46 110.2(8) . . ?
C45 C43 C44 109.7(8) . . ?
C46 C43 C44 111.9(9) . . ?
C46 C43 C45 110.8(9) . . ?
O18 C47 C48 108.0(8) . . ?
O18 C47 C49 109.0(8) . . ?
O18 C47 C50 108.7(7) . . ?
C49 C47 C48 109.8(8) . . ?
C50 C47 C48 109.6(8) . . ?
C50 C47 C49 111.7(9) . . ?
O19 C51 C52 108.6(11) . . ?
O19 C51 C53 106.7(10) . . ?
O19 C51 C54 109.8(8) . . ?
C52 C51 C53 111.4(13) . . ?
C52 C51 C54 110.9(13) . . ?
C54 C51 C53 109.3(12) . . ?
O20 C55 C56 107.1(9) . . ?
O20 C55 C57 108.7(10) . . ?
O20 C55 C58 110.0(9) . . ?
C57 C55 C56 109.5(11) . . ?
C58 C55 C56 111.1(10) . . ?
C58 C55 C57 110.2(10) . . ?
O21 C59 O22 125.3(9) . 2_655 ?
O21 C59 C60 117.4(11) . . ?
O22 C59 C60 117.2(11) 2_655 . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C66 C61 C62 120.0 . . ?
C68 C67 C72 120.0 . . ?
C69 C68 C67 120.0 . . ?
C68 C69 C70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C72 120.0 . . ?
C71 C72 C67 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_RINTA01_uo2nd               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This is due to poor crytsal quality, however, 
it does not affect the quality of the refinement.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_db053_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2110476'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H130 Dy4 O22 U2, 2(C6 H6)'
_chemical_formula_sum            'C72 H142 Dy4 O22 U2'
_chemical_formula_weight         2485.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.5252(13)
_cell_length_b                   17.6822(13)
_cell_length_c                   32.478(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.612(5)
_cell_angle_gamma                90
_cell_volume                     9356.9(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    300
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      0.7444
_cell_measurement_theta_min      0.4695
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    26.849
_exptl_absorpt_correction_T_max  0.1713
_exptl_absorpt_correction_T_min  0.0462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1452 before and 0.0970 after correction. The Ratio of minimum to maximum transmission is 0.2697. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1387
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            189088
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.027
_diffrn_reflns_theta_min         2.760
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13412
_reflns_number_total             18536
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.555
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         18536
_refine_ls_number_restraints     892
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+208.6859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
3.b X=CH2 refined with riding coordinates:
 C10(H10A,H10B), C43(H43A,H43B)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.88865(3) 0.25094(3) 0.44377(2) 0.04913(14) Uani 1 1 d . U . . .
U2 U 0.36712(3) 0.25069(2) 0.30097(2) 0.04140(12) Uani 1 1 d . U . . .
Dy1 Dy 0.75072(5) 0.10399(5) 0.42457(3) 0.0471(2) Uani 1 1 d . U . . .
Dy2 Dy 0.70688(5) 0.26860(5) 0.47897(2) 0.0448(2) Uani 1 1 d . U . . .
Dy3 Dy 0.50705(5) 0.39444(5) 0.32276(2) 0.0443(2) Uani 1 1 d . U . . .
Dy4 Dy 0.55084(5) 0.22957(5) 0.26786(2) 0.0449(2) Uani 1 1 d . U . . .
O1 O 0.9896(6) 0.2489(7) 0.4743(4) 0.067(3) Uani 1 1 d . U . . .
O2 O 0.7766(6) 0.2462(5) 0.4185(3) 0.046(2) Uani 1 1 d . U . . .
O3 O 0.9286(6) 0.3160(6) 0.3970(3) 0.060(3) Uani 1 1 d . U . . .
O4 O 0.8852(6) 0.1321(6) 0.4143(3) 0.053(2) Uani 1 1 d . U . . .
O5 O 0.8319(6) 0.3356(6) 0.4835(3) 0.054(2) Uani 1 1 d . U . . .
O6 O 0.8159(5) 0.1742(5) 0.4865(3) 0.0450(19) Uani 1 1 d . U . . .
O7 O 0.7435(6) -0.0057(5) 0.4447(3) 0.055(2) Uani 1 1 d . U . . .
O8 O 0.6666(7) 0.2708(6) 0.5355(3) 0.057(2) Uani 1 1 d . U . . .
O9 O 0.6460(5) 0.1665(5) 0.4462(3) 0.0443(19) Uani 1 1 d . U . . .
O10 O 0.6344(6) 0.3621(5) 0.4441(3) 0.053(2) Uani 1 1 d . U . . .
O11 O 0.5441(6) 0.4071(6) 0.3920(3) 0.051(2) Uani 1 1 d . U . . .
O12 O 0.7106(6) 0.0901(6) 0.3561(3) 0.055(2) Uani 1 1 d . U . . .
O13 O 0.6231(6) 0.1382(5) 0.3034(3) 0.052(2) Uani 1 1 d . U . . .
O14 O 0.2675(6) 0.2543(5) 0.2689(3) 0.045(2) Uani 1 1 d . U . . .
O15 O 0.4779(6) 0.2547(5) 0.3276(3) 0.0412(18) Uani 1 1 d . U . . .
O16 O 0.3245(6) 0.1849(5) 0.3474(3) 0.050(2) Uani 1 1 d . U . . .
O17 O 0.4252(6) 0.1661(5) 0.2608(3) 0.045(2) Uani 1 1 d . U . . .
O18 O 0.3704(5) 0.3681(5) 0.3307(3) 0.0453(19) Uani 1 1 d . U . . .
O19 O 0.4426(5) 0.3284(5) 0.2590(3) 0.0400(18) Uani 1 1 d . U . . .
O20 O 0.5885(7) 0.2223(7) 0.2110(3) 0.060(3) Uani 1 1 d . U . . .
O21 O 0.5171(6) 0.5052(5) 0.3040(3) 0.053(2) Uani 1 1 d . U . . .
O22 O 0.6116(5) 0.3323(5) 0.3012(3) 0.047(2) Uani 1 1 d . U . . .
C1 C 0.9926(9) 0.3560(10) 0.3804(6) 0.064(4) Uani 1 1 d . U . . .
C2 C 1.0663(10) 0.3649(12) 0.4132(6) 0.080(5) Uani 1 1 d . U . . .
H2A H 1.082732 0.315351 0.425378 0.120 Uiso 1 1 calc GR . . . .
H2B H 1.053387 0.398744 0.435129 0.120 Uiso 1 1 calc GR . . . .
H2C H 1.111365 0.386371 0.400855 0.120 Uiso 1 1 calc GR . . . .
C3 C 0.9565(12) 0.4326(12) 0.3646(8) 0.097(7) Uani 1 1 d . U . . .
H3A H 0.994462 0.458158 0.349022 0.145 Uiso 1 1 calc GR . . . .
H3B H 0.948164 0.463871 0.388435 0.145 Uiso 1 1 calc GR . . . .
H3C H 0.903768 0.424615 0.346255 0.145 Uiso 1 1 calc GR . . . .
C4 C 1.0133(11) 0.3089(13) 0.3435(6) 0.081(5) Uani 1 1 d . U . . .
H4A H 0.965109 0.306518 0.321358 0.121 Uiso 1 1 calc GR . . . .
H4B H 1.029031 0.257633 0.353081 0.121 Uiso 1 1 calc GR . . . .
H4C H 1.058915 0.332694 0.332530 0.121 Uiso 1 1 calc GR . . . .
C5 C 0.9355(7) 0.0865(8) 0.3921(4) 0.042(3) Uani 1 1 d . U . . .
C6 C 0.9139(10) 0.0045(9) 0.3951(5) 0.062(4) Uani 1 1 d . U . . .
H6A H 0.856912 -0.003569 0.381590 0.094 Uiso 1 1 calc GR . . . .
H6B H 0.919993 -0.010211 0.424546 0.094 Uiso 1 1 calc GR . . . .
H6C H 0.950510 -0.026235 0.381122 0.094 Uiso 1 1 calc GR . . . .
C7 C 1.0259(8) 0.1006(10) 0.4130(5) 0.062(4) Uani 1 1 d . U . . .
H7A H 1.062285 0.066807 0.400672 0.092 Uiso 1 1 calc GR . . . .
H7B H 1.031690 0.090705 0.443052 0.092 Uiso 1 1 calc GR . . . .
H7C H 1.040692 0.153292 0.408511 0.092 Uiso 1 1 calc GR . . . .
C8 C 0.9226(10) 0.1138(11) 0.3463(5) 0.066(4) Uani 1 1 d . U . . .
H8A H 0.960543 0.087006 0.331212 0.099 Uiso 1 1 calc GR . . . .
H8B H 0.933104 0.168293 0.345612 0.099 Uiso 1 1 calc GR . . . .
H8C H 0.865972 0.103448 0.333024 0.099 Uiso 1 1 calc GR . . . .
C9 C 0.8549(9) 0.4080(8) 0.5042(5) 0.056(3) Uani 1 1 d . U . . .
C10 C 0.7901(14) 0.4396(13) 0.5217(9) 0.121(9) Uani 1 1 d . U . . .
H10A H 0.738954 0.413967 0.519199 0.145 Uiso 1 1 calc R . . . .
H10B H 0.797472 0.486585 0.536082 0.145 Uiso 1 1 calc R . . . .
C11 C 0.9330(15) 0.3953(12) 0.5346(10) 0.148(11) Uani 1 1 d . U . . .
H11A H 0.974312 0.372754 0.519936 0.223 Uiso 1 1 calc GR . . . .
H11B H 0.922195 0.361049 0.556785 0.223 Uiso 1 1 calc GR . . . .
H11C H 0.953252 0.443737 0.546832 0.223 Uiso 1 1 calc GR . . . .
C12 C 0.875(2) 0.4592(13) 0.4716(9) 0.153(11) Uani 1 1 d . U . . .
H12A H 0.929224 0.445511 0.464903 0.229 Uiso 1 1 calc GR . . . .
H12B H 0.877071 0.511456 0.481790 0.229 Uiso 1 1 calc GR . . . .
H12C H 0.833688 0.454692 0.446494 0.229 Uiso 1 1 calc GR . . . .
C13 C 0.8497(8) 0.1346(8) 0.5251(4) 0.047(3) Uani 1 1 d . U . . .
C14 C 0.7800(10) 0.0937(9) 0.5408(5) 0.059(4) Uani 1 1 d . U . . .
H14A H 0.755525 0.056642 0.519918 0.088 Uiso 1 1 calc GR . . . .
H14B H 0.738113 0.130386 0.545637 0.088 Uiso 1 1 calc GR . . . .
H14C H 0.801233 0.067584 0.567007 0.088 Uiso 1 1 calc GR . . . .
C15 C 0.8865(10) 0.1972(9) 0.5577(5) 0.059(4) Uani 1 1 d . U . . .
H15A H 0.933538 0.221371 0.548271 0.089 Uiso 1 1 calc GR . . . .
H15B H 0.904382 0.173642 0.585021 0.089 Uiso 1 1 calc GR . . . .
H15C H 0.844420 0.235262 0.559987 0.089 Uiso 1 1 calc GR . . . .
C16 C 0.9166(10) 0.0821(9) 0.5173(5) 0.063(4) Uani 1 1 d . U . . .
H16A H 0.896728 0.050440 0.492984 0.095 Uiso 1 1 calc GR . . . .
H16B H 0.932821 0.049901 0.541877 0.095 Uiso 1 1 calc GR . . . .
H16C H 0.963954 0.111678 0.512075 0.095 Uiso 1 1 calc GR . . . .
C17 C 0.7390(8) -0.0860(8) 0.4543(5) 0.049(3) Uani 1 1 d . U . . .
C18 C 0.6605(11) -0.1013(12) 0.4722(7) 0.085(6) Uani 1 1 d . U . . .
H18A H 0.612600 -0.087942 0.451374 0.127 Uiso 1 1 calc GR . . . .
H18B H 0.660719 -0.070623 0.497371 0.127 Uiso 1 1 calc GR . . . .
H18C H 0.657888 -0.154963 0.479312 0.127 Uiso 1 1 calc GR . . . .
C19 C 0.8165(11) -0.1085(11) 0.4875(6) 0.077(5) Uani 1 1 d . U . . .
H19A H 0.866474 -0.099977 0.475644 0.116 Uiso 1 1 calc GR . . . .
H19B H 0.812864 -0.162002 0.494845 0.116 Uiso 1 1 calc GR . . . .
H19C H 0.818122 -0.077424 0.512631 0.116 Uiso 1 1 calc GR . . . .
C20 C 0.7404(12) -0.1309(10) 0.4152(6) 0.077(5) Uani 1 1 d . U . . .
H20A H 0.700954 -0.109307 0.392329 0.115 Uiso 1 1 calc GR . . . .
H20B H 0.725493 -0.183504 0.419803 0.115 Uiso 1 1 calc GR . . . .
H20C H 0.795578 -0.129175 0.407957 0.115 Uiso 1 1 calc GR . . . .
C21 C 0.6289(10) 0.2864(9) 0.5710(4) 0.056(3) Uani 1 1 d . U . . .
C22 C 0.5637(14) 0.2258(12) 0.5745(7) 0.086(5) Uani 1 1 d . U . . .
H22A H 0.521944 0.226533 0.549237 0.129 Uiso 1 1 calc GR . . . .
H22B H 0.537860 0.236247 0.598924 0.129 Uiso 1 1 calc GR . . . .
H22C H 0.589844 0.175861 0.577513 0.129 Uiso 1 1 calc GR . . . .
C23 C 0.6956(14) 0.2883(13) 0.6104(6) 0.092(6) Uani 1 1 d . U . . .
H23A H 0.720881 0.238152 0.614984 0.137 Uiso 1 1 calc GR . . . .
H23B H 0.670680 0.302317 0.634664 0.137 Uiso 1 1 calc GR . . . .
H23C H 0.737698 0.325486 0.606616 0.137 Uiso 1 1 calc GR . . . .
C24 C 0.5869(11) 0.3660(10) 0.5647(5) 0.070(4) Uani 1 1 d . U . . .
H24A H 0.628389 0.404385 0.561839 0.104 Uiso 1 1 calc GR . . . .
H24B H 0.561022 0.378001 0.588970 0.104 Uiso 1 1 calc GR . . . .
H24C H 0.545161 0.365377 0.539483 0.104 Uiso 1 1 calc GR . . . .
C25 C 0.5622(8) 0.1415(8) 0.4414(5) 0.047(3) Uani 1 1 d . U . . .
C26 C 0.5485(10) 0.0927(9) 0.4777(5) 0.061(4) Uani 1 1 d . U . . .
H26A H 0.489491 0.085796 0.477031 0.092 Uiso 1 1 calc GR . . . .
H26B H 0.572665 0.117296 0.503917 0.092 Uiso 1 1 calc GR . . . .
H26C H 0.574533 0.043329 0.475696 0.092 Uiso 1 1 calc GR . . . .
C27 C 0.5071(9) 0.2141(9) 0.4384(5) 0.057(4) Uani 1 1 d . U . . .
H27A H 0.517993 0.245611 0.415148 0.085 Uiso 1 1 calc GR . . . .
H27B H 0.519691 0.242763 0.464535 0.085 Uiso 1 1 calc GR . . . .
H27C H 0.449147 0.199253 0.433755 0.085 Uiso 1 1 calc GR . . . .
C28 C 0.5413(9) 0.0999(9) 0.3994(5) 0.057(3) Uani 1 1 d . U . . .
H28A H 0.482278 0.089642 0.393379 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.571656 0.052116 0.400777 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.556791 0.131585 0.377144 0.086 Uiso 1 1 calc GR . . . .
C29 C 0.5794(9) 0.4072(8) 0.4285(4) 0.049(3) Uani 1 1 d . U . . .
C30 C 0.5542(15) 0.4662(15) 0.4575(7) 0.131(12) Uani 1 1 d . U . . .
H30A H 0.603041 0.492948 0.471578 0.197 Uiso 1 1 calc GR . . . .
H30B H 0.526700 0.441510 0.478395 0.197 Uiso 1 1 calc GR . . . .
H30C H 0.516602 0.502327 0.441399 0.197 Uiso 1 1 calc GR . . . .
C31 C 0.6766(8) 0.0891(7) 0.3176(4) 0.043(3) Uani 1 1 d . U . . .
C32 C 0.7016(11) 0.0297(9) 0.2905(5) 0.067(4) Uani 1 1 d . U . . .
H32A H 0.652631 0.005941 0.274482 0.101 Uiso 1 1 calc GR . . . .
H32B H 0.734251 -0.008507 0.307675 0.101 Uiso 1 1 calc GR . . . .
H32C H 0.734508 0.052241 0.271172 0.101 Uiso 1 1 calc GR . . . .
C33 C 0.2627(9) 0.1467(10) 0.3645(5) 0.058(3) Uani 1 1 d . U . . .
C34 C 0.1840(10) 0.1415(11) 0.3308(5) 0.068(4) Uani 1 1 d . U . . .
H34A H 0.194965 0.109722 0.307663 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.168041 0.192255 0.320426 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.139389 0.119159 0.343243 0.101 Uiso 1 1 calc GR . . . .
C35 C 0.2433(10) 0.1898(11) 0.4020(5) 0.067(4) Uani 1 1 d . U . . .
H35A H 0.224255 0.240787 0.393304 0.101 Uiso 1 1 calc GR . . . .
H35B H 0.292908 0.193410 0.423146 0.101 Uiso 1 1 calc GR . . . .
H35C H 0.200369 0.163221 0.413658 0.101 Uiso 1 1 calc GR . . . .
C36 C 0.2946(12) 0.0676(10) 0.3772(6) 0.075(5) Uani 1 1 d . U . . .
H36A H 0.307394 0.040808 0.352642 0.113 Uiso 1 1 calc GR . . . .
H36B H 0.252635 0.039485 0.388889 0.113 Uiso 1 1 calc GR . . . .
H36C H 0.344397 0.071639 0.398231 0.113 Uiso 1 1 calc GR . . . .
C37 C 0.3997(9) 0.0944(7) 0.2397(5) 0.047(3) Uani 1 1 d . U . . .
C38 C 0.3742(13) 0.1123(10) 0.1931(5) 0.078(5) Uani 1 1 d . U . . .
H38A H 0.422112 0.129773 0.181635 0.117 Uiso 1 1 calc GR . . . .
H38B H 0.332192 0.152018 0.189693 0.117 Uiso 1 1 calc GR . . . .
H38C H 0.351894 0.066671 0.178283 0.117 Uiso 1 1 calc GR . . . .
C39 C 0.3279(11) 0.0647(10) 0.2575(6) 0.077(5) Uani 1 1 d . U . . .
H39A H 0.307627 0.018306 0.242826 0.115 Uiso 1 1 calc GR . . . .
H39B H 0.284158 0.102732 0.254122 0.115 Uiso 1 1 calc GR . . . .
H39C H 0.345088 0.053747 0.287270 0.115 Uiso 1 1 calc GR . . . .
C40 C 0.4703(11) 0.0415(9) 0.2445(6) 0.072(4) Uani 1 1 d . U . . .
H40A H 0.454902 -0.004059 0.227771 0.108 Uiso 1 1 calc GR . . . .
H40B H 0.485672 0.027458 0.273919 0.108 Uiso 1 1 calc GR . . . .
H40C H 0.516935 0.066033 0.234851 0.108 Uiso 1 1 calc GR . . . .
C41 C 0.3172(8) 0.4127(8) 0.3530(4) 0.043(3) Uani 1 1 d . U . . .
C42 C 0.3340(9) 0.4946(8) 0.3457(5) 0.059(4) Uani 1 1 d . U . . .
H42A H 0.333628 0.503122 0.315900 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.387880 0.508281 0.361489 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.291577 0.525765 0.355117 0.088 Uiso 1 1 calc GR . . . .
C43 C 0.3329(10) 0.3911(10) 0.3973(5) 0.063(4) Uani 1 1 d . U . . .
H43A H 0.372616 0.353423 0.406802 0.075 Uiso 1 1 calc R . . . .
H43B H 0.303234 0.414744 0.416423 0.075 Uiso 1 1 calc R . . . .
C44 C 0.2276(8) 0.3955(9) 0.3318(5) 0.054(3) Uani 1 1 d . U . . .
H44A H 0.219729 0.411917 0.302579 0.081 Uiso 1 1 calc GR . . . .
H44B H 0.189280 0.422655 0.346473 0.081 Uiso 1 1 calc GR . . . .
H44C H 0.217341 0.340986 0.332958 0.081 Uiso 1 1 calc GR . . . .
C45 C 0.4120(9) 0.3696(9) 0.2204(4) 0.051(3) Uani 1 1 d . U . . .
C46 C 0.3482(9) 0.4258(8) 0.2292(4) 0.050(3) Uani 1 1 d . U . . .
H46A H 0.324338 0.451360 0.203201 0.076 Uiso 1 1 calc GR . . . .
H46B H 0.373937 0.463352 0.249441 0.076 Uiso 1 1 calc GR . . . .
H46C H 0.304809 0.399283 0.240633 0.076 Uiso 1 1 calc GR . . . .
C47 C 0.4841(9) 0.4084(9) 0.2060(4) 0.056(3) Uani 1 1 d . U . . .
H47A H 0.526561 0.370978 0.203272 0.084 Uiso 1 1 calc GR . . . .
H47B H 0.506635 0.446815 0.226546 0.084 Uiso 1 1 calc GR . . . .
H47C H 0.465704 0.432688 0.178941 0.084 Uiso 1 1 calc GR . . . .
C48 C 0.3735(10) 0.3126(9) 0.1877(5) 0.056(3) Uani 1 1 d . U . . .
H48A H 0.347970 0.339485 0.162430 0.084 Uiso 1 1 calc GR . . . .
H48B H 0.331696 0.283076 0.198705 0.084 Uiso 1 1 calc GR . . . .
H48C H 0.416084 0.278501 0.180784 0.084 Uiso 1 1 calc GR . . . .
C49 C 0.6258(10) 0.2104(9) 0.1739(4) 0.056(3) Uani 1 1 d . U . . .
C50 C 0.7072(13) 0.2502(13) 0.1781(6) 0.090(6) Uani 1 1 d . U . . .
H50A H 0.736631 0.232964 0.156038 0.135 Uiso 1 1 calc GR . . . .
H50B H 0.739878 0.238664 0.205464 0.135 Uiso 1 1 calc GR . . . .
H50C H 0.698273 0.304925 0.175643 0.135 Uiso 1 1 calc GR . . . .
C51 C 0.6397(17) 0.1239(12) 0.1706(7) 0.105(7) Uani 1 1 d . U . . .
H51A H 0.661042 0.112946 0.144857 0.158 Uiso 1 1 calc GR . . . .
H51B H 0.587538 0.097359 0.170175 0.158 Uiso 1 1 calc GR . . . .
H51C H 0.679328 0.106954 0.194714 0.158 Uiso 1 1 calc GR . . . .
C52 C 0.5661(13) 0.2389(14) 0.1354(6) 0.094(7) Uani 1 1 d . U . . .
H52A H 0.595658 0.245049 0.111904 0.141 Uiso 1 1 calc GR . . . .
H52B H 0.542871 0.287621 0.141909 0.141 Uiso 1 1 calc GR . . . .
H52C H 0.521684 0.202066 0.128051 0.141 Uiso 1 1 calc GR . . . .
C53 C 0.5264(9) 0.5849(8) 0.2955(4) 0.045(3) Uani 1 1 d . U . . .
C54 C 0.5255(15) 0.6285(13) 0.3353(6) 0.098(7) Uani 1 1 d . U . . .
H54A H 0.578128 0.621891 0.353961 0.147 Uiso 1 1 calc GR . . . .
H54B H 0.481041 0.609687 0.349121 0.147 Uiso 1 1 calc GR . . . .
H54C H 0.516719 0.682320 0.328831 0.147 Uiso 1 1 calc GR . . . .
C55 C 0.4551(12) 0.6090(10) 0.2612(6) 0.079(5) Uani 1 1 d . U . . .
H55A H 0.462296 0.662058 0.253811 0.119 Uiso 1 1 calc GR . . . .
H55B H 0.403016 0.603233 0.271532 0.119 Uiso 1 1 calc GR . . . .
H55C H 0.454690 0.577180 0.236491 0.119 Uiso 1 1 calc GR . . . .
C56 C 0.6081(11) 0.5947(11) 0.2802(6) 0.077(5) Uani 1 1 d . U . . .
H56A H 0.605686 0.569345 0.253214 0.115 Uiso 1 1 calc GR . . . .
H56B H 0.652117 0.572288 0.300551 0.115 Uiso 1 1 calc GR . . . .
H56C H 0.619112 0.648651 0.277122 0.115 Uiso 1 1 calc GR . . . .
C57 C 0.6979(8) 0.3546(8) 0.3076(5) 0.053(3) Uani 1 1 d . U . . .
C58 C 0.7145(9) 0.3989(10) 0.3495(5) 0.060(4) Uani 1 1 d . U . . .
H58A H 0.772560 0.413084 0.355707 0.090 Uiso 1 1 calc GR . . . .
H58B H 0.700772 0.366983 0.371991 0.090 Uiso 1 1 calc GR . . . .
H58C H 0.680532 0.444681 0.347132 0.090 Uiso 1 1 calc GR . . . .
C59 C 0.7496(9) 0.2803(10) 0.3118(5) 0.060(4) Uani 1 1 d . U . . .
H59A H 0.735361 0.250191 0.286323 0.090 Uiso 1 1 calc GR . . . .
H59B H 0.737760 0.251171 0.335784 0.090 Uiso 1 1 calc GR . . . .
H59C H 0.808130 0.292991 0.316007 0.090 Uiso 1 1 calc GR . . . .
C60 C 0.7134(11) 0.4001(10) 0.2703(5) 0.069(4) Uani 1 1 d . U . . .
H60A H 0.693743 0.371666 0.244635 0.103 Uiso 1 1 calc GR . . . .
H60B H 0.772328 0.409624 0.272446 0.103 Uiso 1 1 calc GR . . . .
H60C H 0.684020 0.448342 0.269528 0.103 Uiso 1 1 calc GR . . . .
C61 C 0.450(2) 0.9041(18) 0.3364(10) 0.135(9) Uani 1 1 d . U . . .
H61 H 0.428587 0.929097 0.358040 0.162 Uiso 1 1 calc R . . . .
C62 C 0.5283(19) 0.9071(15) 0.3360(10) 0.126(9) Uani 1 1 d . U . . .
H62 H 0.562573 0.939013 0.355002 0.151 Uiso 1 1 calc R . . . .
C63 C 0.5610(16) 0.8638(13) 0.3080(8) 0.105(7) Uani 1 1 d . U . . .
H63 H 0.618989 0.858527 0.311572 0.127 Uiso 1 1 calc R . . . .
C64 C 0.5149(19) 0.8280(13) 0.2755(8) 0.116(8) Uani 1 1 d . U . . .
H64 H 0.538920 0.804130 0.254308 0.139 Uiso 1 1 calc R . . . .
C65 C 0.427(2) 0.8280(14) 0.2746(10) 0.132(9) Uani 1 1 d . U . . .
H65 H 0.391306 0.802888 0.252747 0.158 Uiso 1 1 calc R . . . .
C66 C 0.395(2) 0.864(2) 0.3050(13) 0.152(11) Uani 1 1 d . U . . .
H66 H 0.338113 0.862760 0.305577 0.182 Uiso 1 1 calc R . . . .
C67 C 0.6732(13) 0.6733(13) 0.4866(7) 0.088(5) Uani 1 1 d . U . . .
H67 H 0.629526 0.684989 0.501203 0.105 Uiso 1 1 calc R . . . .
C68 C 0.6589(15) 0.6478(19) 0.4461(7) 0.124(10) Uani 1 1 d . U . . .
H68 H 0.604096 0.636196 0.433726 0.148 Uiso 1 1 calc R . . . .
C69 C 0.7196(14) 0.6384(14) 0.4227(7) 0.096(6) Uani 1 1 d . U . . .
H69 H 0.707011 0.627332 0.393741 0.115 Uiso 1 1 calc R . . . .
C70 C 0.7989(13) 0.6453(14) 0.4424(6) 0.090(6) Uani 1 1 d . U . . .
H70 H 0.842707 0.633542 0.427927 0.108 Uiso 1 1 calc R . . . .
C71 C 0.8154(12) 0.6693(11) 0.4834(6) 0.075(4) Uani 1 1 d . U . . .
H71 H 0.870407 0.677839 0.496555 0.090 Uiso 1 1 calc R . . . .
C72 C 0.7526(12) 0.6808(10) 0.5047(6) 0.073(4) Uani 1 1 d . U . . .
H72 H 0.764785 0.694515 0.533333 0.088 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.793(10) . ?
U1 O2 1.898(9) . ?
U1 O3 2.099(10) . ?
U1 O4 2.306(10) . ?
U1 O5 2.278(10) . ?
U1 O6 2.403(9) . ?
U2 O14 1.796(9) . ?
U2 O15 1.891(9) . ?
U2 O16 2.116(9) . ?
U2 O17 2.298(9) . ?
U2 O18 2.287(9) . ?
U2 O19 2.422(8) . ?
Dy1 O2 2.564(9) . ?
Dy1 O4 2.355(10) . ?
Dy1 O6 2.455(9) . ?
Dy1 O7 2.056(10) . ?
Dy1 O9 2.261(9) . ?
Dy1 O12 2.225(9) . ?
Dy2 O2 2.471(9) . ?
Dy2 O5 2.365(9) . ?
Dy2 O6 2.438(8) . ?
Dy2 O8 2.056(10) . ?
Dy2 O9 2.246(9) . ?
Dy2 O10 2.236(9) . ?
Dy3 O11 2.241(9) . ?
Dy3 O15 2.528(8) . ?
Dy3 O18 2.362(9) . ?
Dy3 O19 2.459(9) . ?
Dy3 O21 2.066(10) . ?
Dy3 O22 2.255(9) . ?
Dy4 O13 2.215(9) . ?
Dy4 O15 2.488(8) . ?
Dy4 O17 2.338(9) . ?
Dy4 O19 2.482(8) . ?
Dy4 O20 2.048(10) . ?
Dy4 O22 2.263(9) . ?
O3 C1 1.449(18) . ?
O4 C5 1.436(15) . ?
O5 C9 1.466(16) . ?
O6 C13 1.462(15) . ?
O7 C17 1.458(16) . ?
O8 C21 1.425(16) . ?
O9 C25 1.437(15) . ?
O10 C29 1.250(16) . ?
O11 C29 1.229(16) . ?
O12 C31 1.284(16) . ?
O13 C31 1.269(16) . ?
O16 C33 1.413(16) . ?
O17 C37 1.469(14) . ?
O18 C41 1.459(14) . ?
O19 C45 1.465(15) . ?
O20 C49 1.457(16) . ?
O21 C53 1.449(16) . ?
O22 C57 1.460(16) . ?
C1 C2 1.49(2) . ?
C1 C3 1.53(2) . ?
C1 C4 1.54(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.50(2) . ?
C5 C7 1.555(18) . ?
C5 C8 1.544(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.41(2) . ?
C9 C11 1.50(3) . ?
C9 C12 1.48(3) . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
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 C14 1.519(19) . ?
C13 C15 1.58(2) . ?
C13 C16 1.50(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.53(2) . ?
C17 C19 1.58(2) . ?
C17 C20 1.50(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.54(3) . ?
C21 C23 1.54(2) . ?
C21 C24 1.57(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 1.51(2) . ?
C25 C27 1.568(19) . ?
C25 C28 1.54(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.51(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.473(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.55(2) . ?
C33 C35 1.52(2) . ?
C33 C36 1.53(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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 C38 1.53(2) . ?
C37 C39 1.50(2) . ?
C37 C40 1.48(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.50(2) . ?
C41 C43 1.47(2) . ?
C41 C44 1.555(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9500 . ?
C43 H43B 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.51(2) . ?
C45 C47 1.52(2) . ?
C45 C48 1.53(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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 1.50(3) . ?
C49 C51 1.55(3) . ?
C49 C52 1.54(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.51(2) . ?
C53 C55 1.54(2) . ?
C53 C56 1.52(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.55(2) . ?
C57 C59 1.56(2) . ?
C57 C60 1.51(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C62 1.29(4) . ?
C61 C66 1.43(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.37(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.35(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.45(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.35(4) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.37(3) . ?
C67 C72 1.35(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.36(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.36(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.38(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.36(3) . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 171.5(4) . . ?
O1 U1 O3 92.0(5) . . ?
O1 U1 O4 99.6(5) . . ?
O1 U1 O5 97.7(5) . . ?
O1 U1 O6 100.3(4) . . ?
O2 U1 O3 96.5(4) . . ?
O2 U1 O4 79.9(4) . . ?
O2 U1 O5 79.1(4) . . ?
O2 U1 O6 71.3(3) . . ?
O3 U1 O4 100.8(4) . . ?
O3 U1 O5 105.0(4) . . ?
O3 U1 O6 167.6(4) . . ?
O4 U1 O6 75.3(3) . . ?
O5 U1 O4 148.2(3) . . ?
O5 U1 O6 75.6(3) . . ?
O14 U2 O15 170.9(4) . . ?
O14 U2 O16 92.9(4) . . ?
O14 U2 O17 97.1(4) . . ?
O14 U2 O18 99.6(4) . . ?
O14 U2 O19 99.3(3) . . ?
O15 U2 O16 96.2(4) . . ?
O15 U2 O17 79.6(3) . . ?
O15 U2 O18 79.7(3) . . ?
O15 U2 O19 71.7(3) . . ?
O16 U2 O17 105.5(3) . . ?
O16 U2 O18 100.7(3) . . ?
O16 U2 O19 167.6(3) . . ?
O17 U2 O19 75.3(3) . . ?
O18 U2 O17 148.0(3) . . ?
O18 U2 O19 75.2(3) . . ?
O4 Dy1 O2 67.0(3) . . ?
O4 Dy1 O6 73.4(3) . . ?
O6 Dy1 O2 60.7(3) . . ?
O7 Dy1 O2 165.6(4) . . ?
O7 Dy1 O4 110.5(4) . . ?
O7 Dy1 O6 104.9(4) . . ?
O7 Dy1 O9 106.0(4) . . ?
O7 Dy1 O12 101.0(4) . . ?
O9 Dy1 O2 72.0(3) . . ?
O9 Dy1 O4 136.9(3) . . ?
O9 Dy1 O6 75.6(3) . . ?
O12 Dy1 O2 93.2(3) . . ?
O12 Dy1 O4 90.7(3) . . ?
O12 Dy1 O6 153.1(3) . . ?
O12 Dy1 O9 104.4(3) . . ?
O5 Dy2 O2 67.1(3) . . ?
O5 Dy2 O6 73.4(3) . . ?
O6 Dy2 O2 62.3(3) . . ?
O8 Dy2 O2 167.8(4) . . ?
O8 Dy2 O5 110.2(4) . . ?
O8 Dy2 O6 105.5(4) . . ?
O8 Dy2 O9 104.6(4) . . ?
O8 Dy2 O10 102.3(4) . . ?
O9 Dy2 O2 74.0(3) . . ?
O9 Dy2 O5 138.5(3) . . ?
O9 Dy2 O6 76.3(3) . . ?
O10 Dy2 O2 89.9(3) . . ?
O10 Dy2 O5 92.8(4) . . ?
O10 Dy2 O6 151.9(3) . . ?
O10 Dy2 O9 101.2(3) . . ?
O11 Dy3 O15 93.4(3) . . ?
O11 Dy3 O18 90.9(3) . . ?
O11 Dy3 O19 154.1(3) . . ?
O11 Dy3 O22 105.3(3) . . ?
O18 Dy3 O15 66.8(3) . . ?
O18 Dy3 O19 73.2(3) . . ?
O19 Dy3 O15 61.8(3) . . ?
O21 Dy3 O11 100.4(4) . . ?
O21 Dy3 O15 166.0(3) . . ?
O21 Dy3 O18 110.1(4) . . ?
O21 Dy3 O19 104.3(3) . . ?
O21 Dy3 O22 105.5(4) . . ?
O22 Dy3 O15 72.9(3) . . ?
O22 Dy3 O18 137.2(3) . . ?
O22 Dy3 O19 75.8(3) . . ?
O13 Dy4 O15 90.7(3) . . ?
O13 Dy4 O17 95.4(3) . . ?
O13 Dy4 O19 152.7(3) . . ?
O13 Dy4 O22 100.3(4) . . ?
O17 Dy4 O15 67.9(3) . . ?
O17 Dy4 O19 73.5(3) . . ?
O19 Dy4 O15 62.0(3) . . ?
O20 Dy4 O13 101.9(4) . . ?
O20 Dy4 O15 166.7(4) . . ?
O20 Dy4 O17 106.3(4) . . ?
O20 Dy4 O19 105.1(4) . . ?
O20 Dy4 O22 107.7(4) . . ?
O22 Dy4 O15 73.6(3) . . ?
O22 Dy4 O17 138.5(3) . . ?
O22 Dy4 O19 75.1(3) . . ?
U1 O2 Dy1 100.0(4) . . ?
U1 O2 Dy2 101.5(4) . . ?
Dy2 O2 Dy1 89.4(3) . . ?
C1 O3 U1 151.1(10) . . ?
U1 O4 Dy1 95.3(3) . . ?
C5 O4 U1 138.1(8) . . ?
C5 O4 Dy1 126.3(8) . . ?
U1 O5 Dy2 94.2(3) . . ?
C9 O5 U1 137.2(8) . . ?
C9 O5 Dy2 128.5(8) . . ?
U1 O6 Dy1 90.3(3) . . ?
U1 O6 Dy2 89.3(3) . . ?
Dy2 O6 Dy1 92.7(3) . . ?
C13 O6 U1 127.6(8) . . ?
C13 O6 Dy1 120.8(8) . . ?
C13 O6 Dy2 125.8(8) . . ?
C17 O7 Dy1 173.7(9) . . ?
C21 O8 Dy2 167.5(9) . . ?
Dy2 O9 Dy1 103.6(3) . . ?
C25 O9 Dy1 126.1(7) . . ?
C25 O9 Dy2 130.2(7) . . ?
C29 O10 Dy2 165.6(10) . . ?
C29 O11 Dy3 166.6(10) . . ?
C31 O12 Dy1 170.0(9) . . ?
C31 O13 Dy4 165.9(9) . . ?
U2 O15 Dy3 100.8(3) . . ?
U2 O15 Dy4 101.3(3) . . ?
Dy4 O15 Dy3 90.3(3) . . ?
C33 O16 U2 153.0(9) . . ?
U2 O17 Dy4 94.6(3) . . ?
C37 O17 U2 135.5(8) . . ?
C37 O17 Dy4 129.8(8) . . ?
U2 O18 Dy3 95.1(3) . . ?
C41 O18 U2 136.5(8) . . ?
C41 O18 Dy3 127.9(8) . . ?
U2 O19 Dy3 89.3(3) . . ?
U2 O19 Dy4 88.0(3) . . ?
Dy3 O19 Dy4 92.0(3) . . ?
C45 O19 U2 128.8(8) . . ?
C45 O19 Dy3 121.6(8) . . ?
C45 O19 Dy4 126.0(8) . . ?
C49 O20 Dy4 171.2(9) . . ?
C53 O21 Dy3 173.9(8) . . ?
Dy3 O22 Dy4 103.8(4) . . ?
C57 O22 Dy3 127.2(8) . . ?
C57 O22 Dy4 129.0(8) . . ?
O3 C1 C2 110.1(14) . . ?
O3 C1 C3 106.8(13) . . ?
O3 C1 C4 107.2(14) . . ?
C2 C1 C3 111.9(17) . . ?
C2 C1 C4 110.6(15) . . ?
C3 C1 C4 110.0(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 110.2(11) . . ?
O4 C5 C7 106.5(11) . . ?
O4 C5 C8 108.1(11) . . ?
C6 C5 C7 110.4(12) . . ?
C6 C5 C8 111.7(13) . . ?
C8 C5 C7 109.8(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C11 107.5(13) . . ?
O5 C9 C12 106.2(15) . . ?
C10 C9 O5 112.0(13) . . ?
C10 C9 C11 115(2) . . ?
C10 C9 C12 109(2) . . ?
C12 C9 C11 107(2) . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 C14 108.3(11) . . ?
O6 C13 C15 106.7(11) . . ?
O6 C13 C16 109.9(11) . . ?
C14 C13 C15 109.7(12) . . ?
C16 C13 C14 112.6(13) . . ?
C16 C13 C15 109.5(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 C18 109.3(12) . . ?
O7 C17 C19 109.0(12) . . ?
O7 C17 C20 109.0(12) . . ?
C18 C17 C19 109.8(14) . . ?
C20 C17 C18 111.2(15) . . ?
C20 C17 C19 108.6(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C22 109.3(13) . . ?
O8 C21 C23 109.0(14) . . ?
O8 C21 C24 108.2(12) . . ?
C22 C21 C23 111.5(16) . . ?
C22 C21 C24 109.6(15) . . ?
C23 C21 C24 109.1(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 C26 111.1(12) . . ?
O9 C25 C27 107.1(11) . . ?
O9 C25 C28 108.2(11) . . ?
C26 C25 C27 110.8(12) . . ?
C26 C25 C28 112.3(13) . . ?
C28 C25 C27 107.1(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C29 C30 116.3(14) . . ?
O11 C29 O10 125.8(13) . . ?
O11 C29 C30 117.8(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O12 C31 C32 118.2(13) . . ?
O13 C31 O12 120.6(12) . . ?
O13 C31 C32 121.2(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O16 C33 C34 109.1(12) . . ?
O16 C33 C35 109.8(13) . . ?
O16 C33 C36 107.7(13) . . ?
C35 C33 C34 109.3(14) . . ?
C35 C33 C36 110.7(14) . . ?
C36 C33 C34 110.3(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O17 C37 C38 107.0(11) . . ?
O17 C37 C39 107.7(11) . . ?
O17 C37 C40 109.7(12) . . ?
C39 C37 C38 110.4(14) . . ?
C40 C37 C38 108.4(14) . . ?
C40 C37 C39 113.4(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O18 C41 C42 107.5(11) . . ?
O18 C41 C43 108.8(11) . . ?
O18 C41 C44 106.4(11) . . ?
C42 C41 C44 107.9(12) . . ?
C43 C41 C42 113.4(13) . . ?
C43 C41 C44 112.5(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 120.0 . . ?
C41 C43 H43B 120.0 . . ?
H43A C43 H43B 120.0 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O19 C45 C46 108.6(11) . . ?
O19 C45 C47 108.2(11) . . ?
O19 C45 C48 108.2(12) . . ?
C46 C45 C47 111.6(13) . . ?
C46 C45 C48 110.1(12) . . ?
C47 C45 C48 110.0(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O20 C49 C50 110.7(13) . . ?
O20 C49 C51 106.7(13) . . ?
O20 C49 C52 108.7(12) . . ?
C50 C49 C51 109.0(16) . . ?
C50 C49 C52 111.3(16) . . ?
C52 C49 C51 110.3(17) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O21 C53 C54 108.5(13) . . ?
O21 C53 C55 108.3(12) . . ?
O21 C53 C56 107.4(12) . . ?
C54 C53 C55 111.3(15) . . ?
C54 C53 C56 110.9(15) . . ?
C56 C53 C55 110.2(14) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O22 C57 C58 106.6(11) . . ?
O22 C57 C59 107.0(11) . . ?
O22 C57 C60 108.7(13) . . ?
C58 C57 C59 109.5(13) . . ?
C60 C57 C58 113.9(13) . . ?
C60 C57 C59 110.7(13) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61 119.1 . . ?
C62 C61 C66 122(4) . . ?
C66 C61 H61 119.1 . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119(3) . . ?
C63 C62 H62 120.4 . . ?
C62 C63 H63 118.4 . . ?
C64 C63 C62 123(3) . . ?
C64 C63 H63 118.4 . . ?
C63 C64 H64 121.6 . . ?
C63 C64 C65 117(3) . . ?
C65 C64 H64 121.6 . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119(3) . . ?
C66 C65 H65 120.3 . . ?
C61 C66 H66 120.6 . . ?
C65 C66 C61 119(3) . . ?
C65 C66 H66 120.6 . . ?
C68 C67 H67 121.7 . . ?
C72 C67 H67 121.7 . . ?
C72 C67 C68 117(2) . . ?
C67 C68 H68 118.4 . . ?
C69 C68 C67 123(2) . . ?
C69 C68 H68 118.4 . . ?
C68 C69 H69 121.1 . . ?
C68 C69 C70 118(2) . . ?
C70 C69 H69 121.1 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120(2) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 120(2) . . ?
C72 C71 H71 120.2 . . ?
C67 C72 H72 118.9 . . ?
C71 C72 C67 122.3(19) . . ?
C71 C72 H72 118.9 . . ?

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
U1 O3 C1 C2 -12(3) . . . . ?
U1 O3 C1 C3 -133.9(19) . . . . ?
U1 O3 C1 C4 108(2) . . . . ?
U1 O4 C5 C6 159.2(10) . . . . ?
U1 O4 C5 C7 39.4(16) . . . . ?
U1 O4 C5 C8 -78.5(15) . . . . ?
U1 O5 C9 C10 174.2(15) . . . . ?
U1 O5 C9 C11 -59(2) . . . . ?
U1 O5 C9 C12 55(2) . . . . ?
U1 O6 C13 C14 180.0(9) . . . . ?
U1 O6 C13 C15 62.0(14) . . . . ?
U1 O6 C13 C16 -56.6(15) . . . . ?
U2 O16 C33 C34 11(3) . . . . ?
U2 O16 C33 C35 -108(2) . . . . ?
U2 O16 C33 C36 131.2(18) . . . . ?
U2 O17 C37 C38 102.5(14) . . . . ?
U2 O17 C37 C39 -16.2(18) . . . . ?
U2 O17 C37 C40 -140.1(11) . . . . ?
U2 O18 C41 C42 -152.9(10) . . . . ?
U2 O18 C41 C43 83.9(14) . . . . ?
U2 O18 C41 C44 -37.5(16) . . . . ?
U2 O19 C45 C46 59.7(14) . . . . ?
U2 O19 C45 C47 -179.0(8) . . . . ?
U2 O19 C45 C48 -59.8(14) . . . . ?
Dy1 O4 C5 C6 -29.5(15) . . . . ?
Dy1 O4 C5 C7 -149.3(9) . . . . ?
Dy1 O4 C5 C8 92.8(12) . . . . ?
Dy1 O6 C13 C14 -62.3(13) . . . . ?
Dy1 O6 C13 C15 179.7(8) . . . . ?
Dy1 O6 C13 C16 61.1(13) . . . . ?
Dy1 O9 C25 C26 88.0(13) . . . . ?
Dy1 O9 C25 C27 -151.0(9) . . . . ?
Dy1 O9 C25 C28 -35.8(15) . . . . ?
Dy1 O12 C31 O13 20(6) . . . . ?
Dy1 O12 C31 C32 -160(5) . . . . ?
Dy2 O5 C9 C10 -3(2) . . . . ?
Dy2 O5 C9 C11 124.6(17) . . . . ?
Dy2 O5 C9 C12 -121.5(18) . . . . ?
Dy2 O6 C13 C14 57.6(14) . . . . ?
Dy2 O6 C13 C15 -60.4(13) . . . . ?
Dy2 O6 C13 C16 -179.0(9) . . . . ?
Dy2 O8 C21 C22 109(5) . . . . ?
Dy2 O8 C21 C23 -129(4) . . . . ?
Dy2 O8 C21 C24 -11(5) . . . . ?
Dy2 O9 C25 C26 -87.6(13) . . . . ?
Dy2 O9 C25 C27 33.5(16) . . . . ?
Dy2 O9 C25 C28 148.7(9) . . . . ?
Dy2 O10 C29 O11 -104(4) . . . . ?
Dy2 O10 C29 C30 76(4) . . . . ?
Dy3 O11 C29 O10 -27(5) . . . . ?
Dy3 O11 C29 C30 154(4) . . . . ?
Dy3 O18 C41 C42 37.5(15) . . . . ?
Dy3 O18 C41 C43 -85.7(13) . . . . ?
Dy3 O18 C41 C44 152.9(9) . . . . ?
Dy3 O19 C45 C46 -58.6(13) . . . . ?
Dy3 O19 C45 C47 62.7(13) . . . . ?
Dy3 O19 C45 C48 -178.1(8) . . . . ?
Dy3 O22 C57 C58 30.4(16) . . . . ?
Dy3 O22 C57 C59 147.6(9) . . . . ?
Dy3 O22 C57 C60 -92.8(13) . . . . ?
Dy4 O13 C31 O12 123(3) . . . . ?
Dy4 O13 C31 C32 -57(4) . . . . ?
Dy4 O17 C37 C38 -82.5(14) . . . . ?
Dy4 O17 C37 C39 158.8(11) . . . . ?
Dy4 O17 C37 C40 34.9(16) . . . . ?
Dy4 O19 C45 C46 -178.5(8) . . . . ?
Dy4 O19 C45 C47 -57.1(14) . . . . ?
Dy4 O19 C45 C48 62.0(14) . . . . ?
Dy4 O22 C57 C58 -149.8(9) . . . . ?
Dy4 O22 C57 C59 -32.6(16) . . . . ?
Dy4 O22 C57 C60 87.0(14) . . . . ?
O3 U1 O2 Dy1 131.7(4) . . . . ?
O3 U1 O2 Dy2 -136.9(4) . . . . ?
O4 U1 O2 Dy1 31.8(3) . . . . ?
O4 U1 O2 Dy2 123.2(4) . . . . ?
O5 U1 O2 Dy1 -124.2(4) . . . . ?
O5 U1 O2 Dy2 -32.8(3) . . . . ?
O6 U1 O2 Dy1 -45.9(3) . . . . ?
O6 U1 O2 Dy2 45.5(3) . . . . ?
O16 U2 O15 Dy3 -131.8(3) . . . . ?
O16 U2 O15 Dy4 135.7(3) . . . . ?
O17 U2 O15 Dy3 123.5(3) . . . . ?
O17 U2 O15 Dy4 31.1(3) . . . . ?
O18 U2 O15 Dy3 -32.0(3) . . . . ?
O18 U2 O15 Dy4 -124.5(4) . . . . ?
O19 U2 O15 Dy3 45.7(3) . . . . ?
O19 U2 O15 Dy4 -46.8(3) . . . . ?
C61 C62 C63 C64 12(5) . . . . ?
C62 C61 C66 C65 1(5) . . . . ?
C62 C63 C64 C65 -9(4) . . . . ?
C63 C64 C65 C66 1(4) . . . . ?
C64 C65 C66 C61 3(4) . . . . ?
C66 C61 C62 C63 -8(5) . . . . ?
C67 C68 C69 C70 9(5) . . . . ?
C68 C67 C72 C71 5(3) . . . . ?
C68 C69 C70 C71 -7(4) . . . . ?
C69 C70 C71 C72 5(3) . . . . ?
C70 C71 C72 C67 -4(3) . . . . ?
C72 C67 C68 C69 -7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT242_db053_0m_a          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C9 Check 
RESPONSE: This is a false alarms due to the t-butyl moiety.
;
_vrf_PLAT342_db053_0m_a          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02604 Ang.  
RESPONSE: This is due to the high thermal motion 
despite global igid bond restraints.
;
_vrf_PLAT971_db053_0m_a          
;
PROBLEM: Check Calcd Resid. Dens.  2.11A   From O10             3.23 eA-3  
RESPONSE: This is a heavy atom effect that cannot be modelled.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dg054_new2_0m_full
_database_code_depnum_ccdc_archive 'CCDC 2110480'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H198 Ho6 O33 U3'
_chemical_formula_sum            'C90 H198 Ho6 O33 U3'
_chemical_formula_weight         3512.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ho Ho -0.2175 4.6783 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   29.7219(5)
_cell_length_b                   29.7219(5)
_cell_length_c                   29.7219(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26256.1(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.559
_shelx_estimated_absorpt_T_min   0.290
_exptl_absorpt_coefficient_mu    7.317
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1450 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.3962.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13440
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            134674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6821
_reflns_number_total             8010
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8010
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+175.3425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C27(H27A,H27B,H27C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C8(H8A,H8B,H8C), C26(H26A,
 H26B,H26C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C),
 C10(H10A,H10B,H10C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C2(H2A,H2B,H2C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C3(H3A,H3B,H3C), C23(H23A,H23B,H23C),
  C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.11147(2) 0.47089(2) 0.77393(2) 0.01776(7) Uani 1 1 d . . . . .
Ho1 Ho 0.21794(2) 0.51126(2) 0.76451(2) 0.01509(7) Uani 1 1 d . . . . .
Ho2 Ho 0.12625(2) 0.56663(2) 0.71377(2) 0.01731(7) Uani 1 1 d . . . . .
O11 O 0.04016(13) 0.66828(13) 0.76867(14) 0.0195(9) Uani 1 1 d . . . . .
O2 O 0.13805(13) 0.52671(13) 0.78616(13) 0.0170(9) Uani 1 1 d . . . . .
O9 O 0.19929(13) 0.57652(13) 0.73134(13) 0.0177(9) Uani 1 1 d . . . . .
O10 O 0.09552(14) 0.62138(14) 0.75388(15) 0.0248(10) Uani 1 1 d . . . . .
O5 O 0.06760(14) 0.51756(15) 0.73155(14) 0.0248(10) Uani 1 1 d . . . . .
O6 O 0.15939(13) 0.49233(13) 0.71129(12) 0.0163(8) Uani 1 1 d . . . . .
O7 O 0.27924(14) 0.49286(14) 0.74048(15) 0.0236(10) Uani 1 1 d . . . . .
O4 O 0.18156(14) 0.44726(13) 0.79300(14) 0.0204(9) Uani 1 1 d . . . . .
O8 O 0.11579(15) 0.58827(15) 0.65003(15) 0.0288(10) Uani 1 1 d . . . . .
O3 O 0.08059(16) 0.46816(16) 0.83663(15) 0.0332(11) Uani 1 1 d . . . . .
O1 O 0.08882(15) 0.41879(14) 0.75396(15) 0.0268(10) Uani 1 1 d . . . . .
C16 C 0.1904(2) 0.4221(2) 0.6824(2) 0.0299(16) Uani 1 1 d . . . . .
H16A H 0.217430 0.426767 0.700669 0.045 Uiso 1 1 calc R U . . .
H16B H 0.198402 0.405910 0.654821 0.045 Uiso 1 1 calc R U . . .
H16C H 0.168438 0.404460 0.699534 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2000(3) 0.6577(2) 0.7281(3) 0.0361(17) Uani 1 1 d . . . . .
H27A H 0.175300 0.657846 0.706314 0.054 Uiso 1 1 calc R U . . .
H27B H 0.219202 0.684045 0.723205 0.054 Uiso 1 1 calc R U . . .
H27C H 0.187744 0.658551 0.758696 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2041(2) 0.4957(2) 0.6435(2) 0.0261(14) Uani 1 1 d . . . . .
H14A H 0.190615 0.524771 0.635974 0.039 Uiso 1 1 calc R U . . .
H14B H 0.212280 0.479784 0.615826 0.039 Uiso 1 1 calc R U . . .
H14C H 0.231133 0.500488 0.661816 0.039 Uiso 1 1 calc R U . . .
C29 C 0.0654(2) 0.63632(19) 0.7793(2) 0.0206(13) Uani 1 1 d . . . . .
C13 C 0.1701(2) 0.4673(2) 0.67026(19) 0.0225(14) Uani 1 1 d . . . . .
C15 C 0.1273(2) 0.4616(2) 0.6431(2) 0.0319(16) Uani 1 1 d . . . . .
H15A H 0.104901 0.445581 0.661207 0.048 Uiso 1 1 calc R U . . .
H15B H 0.133879 0.444249 0.615846 0.048 Uiso 1 1 calc R U . . .
H15C H 0.115594 0.491236 0.634741 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2674(2) 0.6146(2) 0.7536(2) 0.0269(15) Uani 1 1 d . . . . .
H28A H 0.256694 0.615930 0.784773 0.040 Uiso 1 1 calc R U . . .
H28B H 0.286585 0.640773 0.747509 0.040 Uiso 1 1 calc R U . . .
H28C H 0.284826 0.586982 0.749139 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0590(3) 0.6148(3) 0.8247(2) 0.0394(18) Uani 1 1 d . . . . .
H30A H 0.081346 0.626758 0.845758 0.059 Uiso 1 1 calc R U . . .
H30B H 0.062888 0.582130 0.821952 0.059 Uiso 1 1 calc R U . . .
H30C H 0.028709 0.621366 0.835789 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1994(2) 0.4093(2) 0.8180(2) 0.0273(15) Uani 1 1 d . . . . .
C8 C 0.2405(2) 0.3902(3) 0.7935(3) 0.0419(19) Uani 1 1 d . . . . .
H8A H 0.231170 0.377726 0.764457 0.063 Uiso 1 1 calc R U . . .
H8B H 0.254145 0.366426 0.811824 0.063 Uiso 1 1 calc R U . . .
H8C H 0.262524 0.414260 0.788568 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2441(2) 0.6112(2) 0.6730(2) 0.0308(16) Uani 1 1 d . . . . .
H26A H 0.261947 0.583720 0.669414 0.046 Uiso 1 1 calc R U . . .
H26B H 0.262647 0.637418 0.665525 0.046 Uiso 1 1 calc R U . . .
H26C H 0.218023 0.610087 0.652842 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0211(2) 0.5158(2) 0.7179(2) 0.0293(16) Uani 1 1 d . . . . .
C25 C 0.2278(2) 0.6150(2) 0.7221(2) 0.0205(13) Uani 1 1 d . . . . .
C6 C 0.1630(2) 0.3733(2) 0.8208(3) 0.0387(18) Uani 1 1 d . . . . .
H6A H 0.135972 0.386020 0.834793 0.058 Uiso 1 1 calc R U . . .
H6B H 0.173882 0.348011 0.838957 0.058 Uiso 1 1 calc R U . . .
H6C H 0.155662 0.362664 0.790455 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1061(3) 0.6113(2) 0.6097(2) 0.0380(18) Uani 1 1 d . . . . .
C12 C 0.0036(3) 0.5639(3) 0.7167(4) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.004145 0.576577 0.747143 0.086 Uiso 1 1 calc R U . . .
H12B H -0.027405 0.564014 0.705359 0.086 Uiso 1 1 calc R U . . .
H12C H 0.022595 0.582094 0.696861 0.086 Uiso 1 1 calc R U . . .
C11 C 0.0174(3) 0.4945(3) 0.6717(3) 0.044(2) Uani 1 1 d . . . . .
H11A H 0.032876 0.513377 0.649585 0.065 Uiso 1 1 calc R U . . .
H11B H -0.014388 0.491640 0.663467 0.065 Uiso 1 1 calc R U . . .
H11C H 0.031318 0.464583 0.672298 0.065 Uiso 1 1 calc R U . . .
C1 C 0.0539(3) 0.4562(2) 0.8753(3) 0.044(2) Uani 1 1 d . . . . .
C10 C -0.0052(3) 0.4886(3) 0.7523(3) 0.059(3) Uani 1 1 d . . . . .
H10A H -0.036404 0.485315 0.742209 0.088 Uiso 1 1 calc R U . . .
H10B H -0.004606 0.504092 0.781394 0.088 Uiso 1 1 calc R U . . .
H10C H 0.008501 0.458741 0.755496 0.088 Uiso 1 1 calc R U . . .
C4 C 0.0859(4) 0.4421(3) 0.9129(3) 0.070(3) Uani 1 1 d . . . . .
H4A H 0.100349 0.413598 0.904851 0.106 Uiso 1 1 calc R U . . .
H4B H 0.068880 0.438315 0.940878 0.106 Uiso 1 1 calc R U . . .
H4C H 0.108884 0.465344 0.917041 0.106 Uiso 1 1 calc R U . . .
C7 C 0.2121(3) 0.4257(3) 0.8644(2) 0.047(2) Uani 1 1 d . . . . .
H7A H 0.234694 0.449566 0.861811 0.071 Uiso 1 1 calc R U . . .
H7B H 0.224588 0.400614 0.881830 0.071 Uiso 1 1 calc R U . . .
H7C H 0.185351 0.437420 0.879614 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3251(2) 0.4833(3) 0.7294(3) 0.0392(19) Uani 1 1 d . . . . .
C2 C 0.0280(4) 0.4977(3) 0.8890(3) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.049052 0.521837 0.896655 0.100 Uiso 1 1 calc R U . . .
H2B H 0.009242 0.490724 0.915264 0.100 Uiso 1 1 calc R U . . .
H2C H 0.008706 0.507376 0.864063 0.100 Uiso 1 1 calc R U . . .
C20 C 0.3427(3) 0.5180(3) 0.6977(3) 0.051(2) Uani 1 1 d . . . . .
H20A H 0.373573 0.510337 0.689064 0.077 Uiso 1 1 calc R U . . .
H20B H 0.342304 0.547480 0.712339 0.077 Uiso 1 1 calc R U . . .
H20C H 0.323672 0.518849 0.670718 0.077 Uiso 1 1 calc R U . . .
C24 C 0.1258(3) 0.6588(3) 0.6132(3) 0.061(3) Uani 1 1 d . . . . .
H24A H 0.111667 0.674598 0.638509 0.092 Uiso 1 1 calc R U . . .
H24B H 0.119857 0.675242 0.585296 0.092 Uiso 1 1 calc R U . . .
H24C H 0.158291 0.656875 0.618230 0.092 Uiso 1 1 calc R U . . .
C3 C 0.0225(3) 0.4188(3) 0.8613(4) 0.080(4) Uani 1 1 d . . . . .
H3A H 0.004445 0.428602 0.835559 0.120 Uiso 1 1 calc R U . . .
H3B H 0.002604 0.411188 0.886475 0.120 Uiso 1 1 calc R U . . .
H3C H 0.040167 0.392228 0.852880 0.120 Uiso 1 1 calc R U . . .
C23 C 0.1291(4) 0.5865(3) 0.5718(3) 0.070(3) Uani 1 1 d . . . . .
H23A H 0.161597 0.586010 0.577079 0.104 Uiso 1 1 calc R U . . .
H23B H 0.122829 0.601888 0.543255 0.104 Uiso 1 1 calc R U . . .
H23C H 0.117649 0.555641 0.570338 0.104 Uiso 1 1 calc R U . . .
C18 C 0.3257(4) 0.4368(3) 0.7056(4) 0.079(4) Uani 1 1 d . . . . .
H18A H 0.314757 0.413639 0.726461 0.118 Uiso 1 1 calc R U . . .
H18B H 0.356474 0.429534 0.696358 0.118 Uiso 1 1 calc R U . . .
H18C H 0.306139 0.437725 0.679082 0.118 Uiso 1 1 calc R U . . .
C19 C 0.3511(3) 0.4817(5) 0.7724(4) 0.093(4) Uani 1 1 d . U . . .
H19A H 0.383027 0.477097 0.765808 0.140 Uiso 1 1 calc R U . . .
H19B H 0.340001 0.456783 0.791013 0.140 Uiso 1 1 calc R U . . .
H19C H 0.347152 0.510098 0.788678 0.140 Uiso 1 1 calc R U . . .
C22 C 0.0563(3) 0.6132(4) 0.6028(4) 0.084(4) Uani 1 1 d . . . . .
H22A H 0.044523 0.582610 0.599092 0.126 Uiso 1 1 calc R U . . .
H22B H 0.049568 0.630885 0.575786 0.126 Uiso 1 1 calc R U . . .
H22C H 0.042108 0.627325 0.628991 0.126 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
U1 Ho1 3.3960(3) . ?
U1 Ho2 3.3892(4) . ?
U1 O2 1.873(4) . ?
U1 O5 2.283(4) . ?
U1 O6 2.429(4) . ?
U1 O4 2.270(4) . ?
U1 O3 2.079(4) . ?
U1 O1 1.790(4) . ?
Ho1 Ho2 3.5226(4) . ?
Ho1 O11 2.211(4) 8_656 ?
Ho1 O2 2.503(4) . ?
Ho1 O9 2.245(4) . ?
Ho1 O6 2.418(4) . ?
Ho1 O7 2.032(4) . ?
Ho1 O4 2.346(4) . ?
Ho2 O2 2.482(4) . ?
Ho2 O9 2.252(4) . ?
Ho2 O10 2.214(4) . ?
Ho2 O5 2.333(4) . ?
Ho2 O6 2.419(4) . ?
Ho2 O8 2.025(4) . ?
O11 C29 1.251(7) . ?
O9 C25 1.450(7) . ?
O10 C29 1.252(7) . ?
O5 C9 1.440(7) . ?
O6 C13 1.463(6) . ?
O7 C17 1.431(8) . ?
O4 C5 1.451(7) . ?
O8 C21 1.411(8) . ?
O3 C1 1.440(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C13 1.516(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C25 1.525(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.537(9) . ?
C29 C30 1.505(9) . ?
C13 C15 1.514(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C25 1.505(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C5 C8 1.531(10) . ?
C5 C6 1.526(9) . ?
C5 C7 1.510(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.541(9) . ?
C9 C12 1.522(10) . ?
C9 C11 1.516(10) . ?
C9 C10 1.522(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C21 C24 1.530(11) . ?
C21 C23 1.508(12) . ?
C21 C22 1.497(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 C4 1.526(13) . ?
C1 C2 1.510(11) . ?
C1 C3 1.511(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17 C20 1.492(11) . ?
C17 C18 1.553(12) . ?
C17 C19 1.495(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ho2 U1 Ho1 62.553(7) . . ?
O2 U1 Ho1 46.37(12) . . ?
O2 U1 Ho2 45.90(12) . . ?
O2 U1 O5 79.03(16) . . ?
O2 U1 O6 70.68(14) . . ?
O2 U1 O4 80.71(16) . . ?
O2 U1 O3 92.69(17) . . ?
O5 U1 Ho1 105.78(11) . . ?
O5 U1 Ho2 43.34(11) . . ?
O5 U1 O6 75.67(14) . . ?
O6 U1 Ho1 45.39(9) . . ?
O6 U1 Ho2 45.53(9) . . ?
O4 U1 Ho1 43.51(10) . . ?
O4 U1 Ho2 105.81(10) . . ?
O4 U1 O5 148.19(15) . . ?
O4 U1 O6 74.60(14) . . ?
O3 U1 Ho1 119.94(13) . . ?
O3 U1 Ho2 124.26(13) . . ?
O3 U1 O5 105.45(18) . . ?
O3 U1 O6 162.97(15) . . ?
O3 U1 O4 99.75(18) . . ?
O1 U1 Ho1 128.96(15) . . ?
O1 U1 Ho2 126.88(14) . . ?
O1 U1 O2 171.59(19) . . ?
O1 U1 O5 97.35(18) . . ?
O1 U1 O6 101.14(17) . . ?
O1 U1 O4 99.22(18) . . ?
O1 U1 O3 95.60(19) . . ?
U1 Ho1 Ho2 58.629(7) . . ?
O11 Ho1 U1 103.33(11) 8_656 . ?
O11 Ho1 Ho2 110.16(11) 8_656 . ?
O11 Ho1 O2 82.37(14) 8_656 . ?
O11 Ho1 O9 96.06(14) 8_656 . ?
O11 Ho1 O6 144.21(14) 8_656 . ?
O11 Ho1 O4 94.13(14) 8_656 . ?
O2 Ho1 U1 32.80(9) . . ?
O2 Ho1 Ho2 44.79(9) . . ?
O9 Ho1 U1 96.40(10) . . ?
O9 Ho1 Ho2 38.51(10) . . ?
O9 Ho1 O2 73.76(13) . . ?
O9 Ho1 O6 74.70(14) . . ?
O9 Ho1 O4 138.17(14) . . ?
O6 Ho1 U1 45.66(9) . . ?
O6 Ho1 Ho2 43.27(9) . . ?
O6 Ho1 O2 61.84(12) . . ?
O7 Ho1 U1 140.30(12) . . ?
O7 Ho1 Ho2 131.99(12) . . ?
O7 Ho1 O11 105.11(16) . 8_656 ?
O7 Ho1 O2 172.10(15) . . ?
O7 Ho1 O9 107.43(16) . . ?
O7 Ho1 O6 110.65(15) . . ?
O7 Ho1 O4 108.77(16) . . ?
O4 Ho1 U1 41.78(10) . . ?
O4 Ho1 Ho2 100.18(10) . . ?
O4 Ho1 O2 67.58(13) . . ?
O4 Ho1 O6 73.48(14) . . ?
U1 Ho2 Ho1 58.818(7) . . ?
O2 Ho2 U1 32.82(9) . . ?
O2 Ho2 Ho1 45.27(9) . . ?
O9 Ho2 U1 96.45(10) . . ?
O9 Ho2 Ho1 38.37(10) . . ?
O9 Ho2 O2 74.05(14) . . ?
O9 Ho2 O5 138.53(14) . . ?
O9 Ho2 O6 74.56(14) . . ?
O10 Ho2 U1 106.24(11) . . ?
O10 Ho2 Ho1 115.59(12) . . ?
O10 Ho2 O2 86.73(15) . . ?
O10 Ho2 O9 100.18(15) . . ?
O10 Ho2 O5 91.68(15) . . ?
O10 Ho2 O6 148.79(15) . . ?
O5 Ho2 U1 42.18(10) . . ?
O5 Ho2 Ho1 100.90(10) . . ?
O5 Ho2 O2 67.08(14) . . ?
O5 Ho2 O6 74.96(14) . . ?
O6 Ho2 U1 45.77(9) . . ?
O6 Ho2 Ho1 43.25(9) . . ?
O6 Ho2 O2 62.13(12) . . ?
O8 Ho2 U1 137.77(13) . . ?
O8 Ho2 Ho1 131.89(13) . . ?
O8 Ho2 O2 169.96(16) . . ?
O8 Ho2 O9 108.86(17) . . ?
O8 Ho2 O10 101.94(17) . . ?
O8 Ho2 O5 107.20(17) . . ?
O8 Ho2 O6 108.90(15) . . ?
C29 O11 Ho1 150.9(4) . 11_466 ?
U1 O2 Ho1 100.83(16) . . ?
U1 O2 Ho2 101.28(16) . . ?
Ho2 O2 Ho1 89.94(12) . . ?
Ho1 O9 Ho2 103.11(15) . . ?
C25 O9 Ho1 128.3(3) . . ?
C25 O9 Ho2 128.5(3) . . ?
C29 O10 Ho2 151.6(4) . . ?
U1 O5 Ho2 94.48(15) . . ?
C9 O5 U1 133.0(4) . . ?
C9 O5 Ho2 132.4(4) . . ?
Ho1 O6 U1 88.95(12) . . ?
Ho1 O6 Ho2 93.48(13) . . ?
Ho2 O6 U1 88.70(12) . . ?
C13 O6 U1 129.3(3) . . ?
C13 O6 Ho1 120.5(3) . . ?
C13 O6 Ho2 125.3(3) . . ?
C17 O7 Ho1 171.4(4) . . ?
U1 O4 Ho1 94.71(14) . . ?
C5 O4 U1 134.7(4) . . ?
C5 O4 Ho1 130.3(4) . . ?
C21 O8 Ho2 168.8(4) . . ?
C1 O3 U1 165.4(4) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
O11 C29 O10 123.1(6) . . ?
O11 C29 C30 118.3(6) . . ?
O10 C29 C30 118.6(6) . . ?
O6 C13 C16 109.8(5) . . ?
O6 C13 C14 107.1(5) . . ?
O6 C13 C15 108.6(5) . . ?
C16 C13 C14 110.3(5) . . ?
C15 C13 C16 111.2(5) . . ?
C15 C13 C14 109.8(5) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C5 C8 109.7(5) . . ?
O4 C5 C6 108.3(5) . . ?
O4 C5 C7 108.0(5) . . ?
C6 C5 C8 109.4(6) . . ?
C7 C5 C8 110.7(6) . . ?
C7 C5 C6 110.7(6) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
O5 C9 C12 107.6(5) . . ?
O5 C9 C11 109.9(5) . . ?
O5 C9 C10 108.8(6) . . ?
C12 C9 C10 109.8(7) . . ?
C11 C9 C12 110.3(7) . . ?
C11 C9 C10 110.4(7) . . ?
O9 C25 C27 108.5(5) . . ?
O9 C25 C28 109.5(5) . . ?
O9 C25 C26 107.8(5) . . ?
C27 C25 C26 110.0(5) . . ?
C28 C25 C27 110.9(5) . . ?
C28 C25 C26 110.1(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O8 C21 C24 108.1(6) . . ?
O8 C21 C23 107.9(6) . . ?
O8 C21 C22 109.6(7) . . ?
C23 C21 C24 109.3(8) . . ?
C22 C21 C24 110.6(8) . . ?
C22 C21 C23 111.3(8) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C1 C4 108.0(7) . . ?
O3 C1 C2 107.3(6) . . ?
O3 C1 C3 107.6(7) . . ?
C2 C1 C4 110.1(8) . . ?
C2 C1 C3 111.1(8) . . ?
C3 C1 C4 112.5(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O7 C17 C20 110.0(6) . . ?
O7 C17 C18 107.0(7) . . ?
O7 C17 C19 107.5(7) . . ?
C20 C17 C18 108.9(7) . . ?
C20 C17 C19 112.5(8) . . ?
C19 C17 C18 110.8(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O5 C9 C12 145.3(6) . . . . ?
U1 O5 C9 C11 -94.6(7) . . . . ?
U1 O5 C9 C10 26.4(8) . . . . ?
U1 O6 C13 C16 -57.1(7) . . . . ?
U1 O6 C13 C14 -176.9(3) . . . . ?
U1 O6 C13 C15 64.6(6) . . . . ?
U1 O4 C5 C8 137.3(5) . . . . ?
U1 O4 C5 C6 18.0(8) . . . . ?
U1 O4 C5 C7 -102.0(6) . . . . ?
U1 O3 C1 C4 113(2) . . . . ?
U1 O3 C1 C2 -128.3(18) . . . . ?
U1 O3 C1 C3 -9(2) . . . . ?
Ho1 U1 O2 Ho2 92.12(16) . . . . ?
Ho1 O11 C29 O10 -124.3(7) 11_466 . . . ?
Ho1 O11 C29 C30 56.0(11) 11_466 . . . ?
Ho1 O9 C25 C27 -144.3(4) . . . . ?
Ho1 O9 C25 C28 -23.2(7) . . . . ?
Ho1 O9 C25 C26 96.6(5) . . . . ?
Ho1 O6 C13 C16 59.8(6) . . . . ?
Ho1 O6 C13 C14 -59.9(5) . . . . ?
Ho1 O6 C13 C15 -178.4(4) . . . . ?
Ho1 O4 C5 C8 -50.6(7) . . . . ?
Ho1 O4 C5 C6 -169.9(4) . . . . ?
Ho1 O4 C5 C7 70.1(7) . . . . ?
Ho2 U1 O2 Ho1 -92.12(16) . . . . ?
Ho2 O9 C25 C27 38.1(7) . . . . ?
Ho2 O9 C25 C28 159.2(4) . . . . ?
Ho2 O9 C25 C26 -80.9(5) . . . . ?
Ho2 O10 C29 O11 -118.4(8) . . . . ?
Ho2 O10 C29 C30 61.2(11) . . . . ?
Ho2 O5 C9 C12 -39.9(8) . . . . ?
Ho2 O5 C9 C11 80.2(7) . . . . ?
Ho2 O5 C9 C10 -158.9(5) . . . . ?
Ho2 O6 C13 C16 -180.0(4) . . . . ?
Ho2 O6 C13 C14 60.2(6) . . . . ?
Ho2 O6 C13 C15 -58.3(6) . . . . ?
Ho2 O8 C21 C24 43(3) . . . . ?
Ho2 O8 C21 C23 161(2) . . . . ?
Ho2 O8 C21 C22 -78(3) . . . . ?
O5 U1 O2 Ho1 -124.58(17) . . . . ?
O5 U1 O2 Ho2 -32.46(15) . . . . ?
O6 U1 O2 Ho1 -46.07(13) . . . . ?
O6 U1 O2 Ho2 46.06(13) . . . . ?
O4 U1 O2 Ho1 30.76(14) . . . . ?
O4 U1 O2 Ho2 122.89(16) . . . . ?
O3 U1 O2 Ho1 130.21(18) . . . . ?
O3 U1 O2 Ho2 -137.67(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 214.0 132.3 ?
2 0.000 0.000 0.500 13.6 5.0 ?
3 0.064 0.181 0.431 48.9 0.0 ?
4 0.064 0.319 0.931 48.9 0.0 ?
5 0.000 0.500 0.500 214.0 132.3 ?
6 0.000 0.500 0.000 13.6 5.0 ?
7 -0.064 0.681 0.069 48.9 0.0 ?
8 -0.064 0.819 0.569 48.9 0.0 ?
9 0.069 0.564 0.181 48.9 0.0 ?
10 0.069 0.936 0.681 48.9 0.0 ?
11 0.181 0.069 0.564 48.9 1.6 ?
12 0.181 0.431 0.064 48.9 0.0 ?
13 0.161 0.661 0.839 12.7 1.7 ?
14 0.161 0.839 0.339 12.7 0.0 ?
15 0.218 0.218 0.218 103.1 28.3 ?
16 0.218 0.282 0.718 103.1 31.2 ?
17 0.282 0.718 0.218 103.1 31.4 ?
18 0.282 0.782 0.718 103.1 28.3 ?
19 0.319 0.569 0.564 48.9 0.0 ?
20 0.319 0.931 0.064 48.9 0.0 ?
21 0.339 0.161 0.839 12.7 0.0 ?
22 0.339 0.339 0.339 12.7 1.8 ?
23 0.436 0.681 0.431 48.9 0.5 ?
24 0.436 0.819 0.931 48.9 0.0 ?
25 0.431 0.064 0.181 48.9 0.0 ?
26 0.431 0.436 0.681 48.9 1.1 ?
27 0.500 0.000 0.500 214.0 132.3 ?
28 0.500 0.500 0.000 214.0 132.3 ?
29 0.564 0.181 0.069 48.9 0.0 ?
30 0.564 0.319 0.569 48.9 0.0 ?
31 0.500 0.000 0.000 13.6 5.0 ?
32 0.500 0.500 0.500 13.6 5.0 ?
33 0.569 0.564 0.319 48.9 0.0 ?
34 0.569 0.936 0.819 48.9 0.0 ?
35 0.681 0.069 0.936 48.9 0.0 ?
36 0.681 0.431 0.436 48.9 0.0 ?
37 0.661 0.661 0.661 12.7 0.0 ?
38 0.661 0.839 0.161 12.7 1.7 ?
39 0.718 0.218 0.282 103.1 28.7 ?
40 0.718 0.282 0.782 103.1 28.3 ?
41 0.782 0.718 0.282 103.1 28.3 ?
42 0.782 0.782 0.782 103.1 30.4 ?
43 0.819 0.569 0.936 48.9 0.0 ?
44 0.819 0.931 0.436 48.9 0.0 ?
45 0.839 0.161 0.661 12.7 1.8 ?
46 0.839 0.339 0.161 12.7 0.0 ?
47 0.931 0.064 0.319 48.9 0.0 ?
48 0.931 0.436 0.819 48.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dg078_full_op_reinta
_database_code_depnum_ccdc_archive 'CCDC 2111783'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H91 Cl Dy3 O13 U'
_chemical_formula_sum            'C40 H91 Cl Dy3 O13 U'
_chemical_formula_weight         1541.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.2375(8)
_cell_length_b                   21.6260(13)
_cell_length_c                   17.8051(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5482.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.538
_shelx_estimated_absorpt_T_min   0.538
_exptl_absorpt_coefficient_mu    7.086
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.6919.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            219967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5410
_reflns_number_total             6465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.722
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+10.6838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0506
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H9(0.5) H13a(0.5) H13b(0.5) H13c(0.5) H17a(0.5) H17b(0.5)
 H17c(0.5) C6(0.5) H6a(0.5) H6b(0.5) H6c(0.5) C8(0.5) H8a(0.5) H8b(0.5)
 H8c(0.5) C10(0.5) H10a(0.5) H10b(0.5) H10c(0.5) C16(0.5) H16a(0.5) H16b(0.5)
 H16c(0.5) C7(0.5) H7a(0.5) H7b(0.5) H7c(0.5) C9(0.5) H9a(0.5) H9b(0.5)
 H9c(0.5) C15(0.5) H15a(0.5) H15b(0.5) H15c(0.5) C26(0.5) H26a(0.5) H26b(0.5)
 H26c(0.5)
3.a Tetrahedral OH refined with riding coordinates:
 O9(H9)
3.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C12(H12a,H12b,H12c),
 C13(H13a,H13b,H13c), C17(H17a,H17b,H17c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C21(H21a,H21b,H21c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C25(H25a,
 H25b,H25c), C6(H6a,H6b,H6c), C8(H8a,H8b,H8c), C10(H10a,H10b,H10c), C16(H16a,
 H16b,H16c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C15(H15a,H15b,H15c), C26(H26a,
 H26b,H26c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.43690(2) 0.750000 0.57723(2) 0.01976(5) Uani 1 2 d S T P . .
Dy1 Dy 0.34357(2) 0.66688(2) 0.41145(2) 0.01883(5) Uani 1 1 d . . . . .
Dy2 Dy 0.16037(2) 0.750000 0.49537(2) 0.02540(7) Uani 1 2 d S T P . .
Cl1 Cl 0.45217(8) 0.750000 0.33521(6) 0.0215(2) Uani 1 2 d S T P . .
O1 O 0.5487(2) 0.750000 0.6243(2) 0.0326(9) Uani 1 2 d S T P . .
O2 O 0.3295(2) 0.750000 0.50862(17) 0.0184(7) Uani 1 2 d S T P . .
O3 O 0.37769(18) 0.82000(13) 0.65095(13) 0.0288(6) Uani 1 1 d . . . . .
O4 O 0.47121(16) 0.67070(11) 0.49395(12) 0.0199(5) Uani 1 1 d . . . . .
O5 O 0.2416(2) 0.750000 0.37931(16) 0.0191(7) Uani 1 2 d S T P . .
O6 O 0.0175(3) 0.750000 0.4942(2) 0.0464(13) Uani 1 2 d S T P D .
O7 O 0.21070(17) 0.64976(13) 0.47907(13) 0.0254(6) Uani 1 1 d . . . . .
O8 O 0.33895(17) 0.60139(12) 0.32868(13) 0.0248(5) Uani 1 1 d . . . . .
O9 O 0.1822(3) 0.750000 0.6336(2) 0.0562(14) Uani 1 2 d S T P . .
H9 H 0.185045 0.713380 0.649124 0.084 Uiso 0.5 1 calc R . . . .
C1 C 0.3864(3) 0.8563(2) 0.7158(2) 0.0339(10) Uani 1 1 d . . . . .
C2 C 0.3851(3) 0.9245(2) 0.6928(3) 0.0468(12) Uani 1 1 d . . . . .
H2A H 0.436199 0.932403 0.657143 0.070 Uiso 1 1 calc GR . . . .
H2B H 0.393500 0.950467 0.737339 0.070 Uiso 1 1 calc GR . . . .
H2C H 0.324810 0.934216 0.668987 0.070 Uiso 1 1 calc GR . . . .
C3 C 0.4794(3) 0.8415(3) 0.7562(3) 0.0554(14) Uani 1 1 d . . . . .
H3A H 0.480383 0.797673 0.770296 0.083 Uiso 1 1 calc GR . . . .
H3B H 0.484876 0.867046 0.801374 0.083 Uiso 1 1 calc GR . . . .
H3C H 0.532177 0.850218 0.722442 0.083 Uiso 1 1 calc GR . . . .
C4 C 0.3036(3) 0.8431(2) 0.7676(2) 0.0406(11) Uani 1 1 d . . . . .
H4A H 0.244823 0.852172 0.741179 0.061 Uiso 1 1 calc GR . . . .
H4B H 0.308243 0.869238 0.812433 0.061 Uiso 1 1 calc GR . . . .
H4C H 0.304566 0.799511 0.782474 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.5527(3) 0.63206(17) 0.4838(2) 0.0261(8) Uani 1 1 d . . . . .
C11 C 0.1824(3) 0.750000 0.3111(3) 0.0221(11) Uani 1 2 d S T P . .
C12 C 0.1215(3) 0.69238(19) 0.31247(19) 0.0271(8) Uani 1 1 d . . . . .
H12A H 0.161693 0.655616 0.314431 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.082768 0.691002 0.267015 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.080826 0.693335 0.356837 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.2451(4) 0.750000 0.2424(3) 0.0263(12) Uani 1 2 d S T P . .
H13A H 0.291639 0.716807 0.246828 0.039 Uiso 0.5 1 calc GR . . A -1
H13B H 0.277402 0.789892 0.238522 0.039 Uiso 0.5 1 calc GR . . A -1
H13C H 0.206856 0.743301 0.197363 0.039 Uiso 0.5 1 calc GR . . A -1
C14 C -0.0820(4) 0.750000 0.4916(4) 0.073(3) Uani 1 2 d S T P . .
C17 C -0.1165(5) 0.750000 0.4178(3) 0.075(3) Uani 1 2 d S T P D .
H17A H -0.184146 0.758361 0.418465 0.112 Uiso 0.5 1 calc GR . . B -1
H17B H -0.105031 0.709535 0.394813 0.112 Uiso 0.5 1 calc GR . . B -1
H17C H -0.084427 0.782104 0.388653 0.112 Uiso 0.5 1 calc GR . . B -1
C18 C 0.1755(3) 0.5903(2) 0.5018(2) 0.0388(11) Uani 1 1 d . . . . .
C19 C 0.1296(3) 0.5971(3) 0.5788(2) 0.0472(13) Uani 1 1 d . . . . .
H19A H 0.105492 0.556826 0.595301 0.071 Uiso 1 1 calc GR . . . .
H19B H 0.077584 0.626650 0.575605 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.176118 0.612050 0.615052 0.071 Uiso 1 1 calc GR . . . .
C20 C 0.2562(4) 0.5454(2) 0.5058(2) 0.0516(14) Uani 1 1 d . . . . .
H20A H 0.303722 0.561174 0.540706 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.284063 0.540677 0.455784 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.233350 0.505242 0.523473 0.077 Uiso 1 1 calc GR . . . .
C21 C 0.1031(4) 0.5678(3) 0.4446(3) 0.075(2) Uani 1 1 d . . . . .
H21A H 0.132626 0.564703 0.394986 0.112 Uiso 1 1 calc GR . . . .
H21B H 0.050828 0.597209 0.442331 0.112 Uiso 1 1 calc GR . . . .
H21C H 0.079538 0.527112 0.459730 0.112 Uiso 1 1 calc GR . . . .
C22 C 0.3472(3) 0.55986(18) 0.26789(19) 0.0272(8) Uani 1 1 d . . . . .
C23 C 0.3461(3) 0.4949(2) 0.2968(2) 0.0409(11) Uani 1 1 d . . . . .
H23A H 0.398392 0.488984 0.331916 0.061 Uiso 1 1 calc GR . . . .
H23B H 0.352621 0.466023 0.254707 0.061 Uiso 1 1 calc GR . . . .
H23C H 0.286605 0.487077 0.322809 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.4381(4) 0.5726(3) 0.2265(3) 0.0607(16) Uani 1 1 d . . . . .
H24A H 0.439258 0.615847 0.210035 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.442454 0.545419 0.182566 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.491393 0.564791 0.259984 0.091 Uiso 1 1 calc GR . . . .
C25 C 0.2652(4) 0.5687(2) 0.2140(2) 0.0547(14) Uani 1 1 d . . . . .
H25A H 0.205955 0.562996 0.241086 0.082 Uiso 1 1 calc GR . . . .
H25B H 0.269528 0.538373 0.173263 0.082 Uiso 1 1 calc GR . . . .
H25C H 0.267402 0.610577 0.192873 0.082 Uiso 1 1 calc GR . . . .
C6 C 0.6120(6) 0.6332(5) 0.5552(5) 0.0307(19) Uani 0.5 1 d . . . C 1
H6A H 0.638647 0.674554 0.562069 0.046 Uiso 0.5 1 calc GR . . C 1
H6B H 0.662874 0.602886 0.550851 0.046 Uiso 0.5 1 calc GR . . C 1
H6C H 0.572420 0.622790 0.598416 0.046 Uiso 0.5 1 calc GR . . C 1
C8 C 0.6010(6) 0.6432(4) 0.4163(4) 0.0334(19) Uani 0.5 1 d . . . C 1
H8A H 0.556379 0.643182 0.374456 0.050 Uiso 0.5 1 calc GR . . C 1
H8B H 0.648014 0.610739 0.408464 0.050 Uiso 0.5 1 calc GR . . C 1
H8C H 0.632372 0.683500 0.419043 0.050 Uiso 0.5 1 calc GR . . C 1
C10 C 0.5034(6) 0.5660(4) 0.4830(5) 0.0321(18) Uani 0.5 1 d . . . C 1
H10A H 0.466649 0.560635 0.529079 0.048 Uiso 0.5 1 calc GR . . C 1
H10B H 0.551443 0.533619 0.480044 0.048 Uiso 0.5 1 calc GR . . C 1
H10C H 0.461727 0.563012 0.439331 0.048 Uiso 0.5 1 calc GR . . C 1
C16 C -0.1120(7) 0.8317(5) 0.4997(7) 0.061(3) Uani 0.5 1 d . . . D -1
H16A H -0.086759 0.854164 0.456395 0.092 Uiso 0.5 1 calc GR . . D -1
H16B H -0.084862 0.848467 0.545996 0.092 Uiso 0.5 1 calc GR . . D -1
H16C H -0.180431 0.836264 0.501066 0.092 Uiso 0.5 1 calc GR . . D -1
C7 C 0.6358(5) 0.6800(4) 0.4615(4) 0.0283(17) Uani 0.5 1 d . . . C 2
H7A H 0.616310 0.704553 0.417965 0.043 Uiso 0.5 1 calc GR . . C 2
H7B H 0.692918 0.656872 0.449144 0.043 Uiso 0.5 1 calc GR . . C 2
H7C H 0.648382 0.707611 0.504029 0.043 Uiso 0.5 1 calc GR . . C 2
C9 C 0.5439(5) 0.5898(4) 0.4142(4) 0.0235(15) Uani 0.5 1 d . . . C 2
H9A H 0.490252 0.561901 0.420644 0.035 Uiso 0.5 1 calc GR . . C 2
H9B H 0.601486 0.565430 0.408451 0.035 Uiso 0.5 1 calc GR . . C 2
H9C H 0.534337 0.615257 0.369301 0.035 Uiso 0.5 1 calc GR . . C 2
C15 C -0.1204(6) 0.7264(5) 0.5559(4) 0.047(3) Uani 0.5 1 d . . . D -2
H15A H -0.188892 0.730177 0.553734 0.071 Uiso 0.5 1 calc GR . . D -2
H15B H -0.096555 0.749376 0.599374 0.071 Uiso 0.5 1 calc GR . . D -2
H15C H -0.103120 0.682699 0.560744 0.071 Uiso 0.5 1 calc GR . . D -2
C26 C 0.5831(6) 0.5979(4) 0.5502(4) 0.0297(19) Uani 0.5 1 d . . . C 2
H26A H 0.590180 0.626523 0.592494 0.045 Uiso 0.5 1 calc GR . . C 2
H26B H 0.643502 0.577848 0.539908 0.045 Uiso 0.5 1 calc GR . . C 2
H26C H 0.536162 0.566443 0.562698 0.045 Uiso 0.5 1 calc GR . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Dy1 3.7025(2) 7_575 ?
U1 Dy1 3.7025(2) . ?
U1 O1 1.799(3) . ?
U1 O2 1.957(3) . ?
U1 O3 2.174(3) 7_575 ?
U1 O3 2.174(3) . ?
U1 O4 2.319(2) . ?
U1 O4 2.319(2) 7_575 ?
Dy1 Dy1 3.5952(4) 7_575 ?
Dy1 Dy2 3.5024(3) . ?
Dy1 Cl1 2.7322(9) . ?
Dy1 O2 2.503(2) . ?
Dy1 O4 2.338(2) . ?
Dy1 O5 2.380(2) . ?
Dy1 O7 2.273(2) . ?
Dy1 O8 2.045(2) . ?
Dy2 O2 2.420(3) . ?
Dy2 O5 2.368(3) . ?
Dy2 O6 2.035(4) . ?
Dy2 O7 2.301(3) . ?
Dy2 O7 2.301(3) 7_575 ?
Dy2 O9 2.480(4) . ?
O3 C1 1.402(4) . ?
O4 C5 1.442(4) . ?
O5 C11 1.478(5) . ?
O6 C14 1.417(7) . ?
O7 C18 1.438(5) . ?
O8 C22 1.411(4) . ?
O9 H9 0.8400 . ?
O9 H9 0.8400 7_575 ?
C1 C2 1.530(7) . ?
C1 C3 1.540(6) . ?
C1 C4 1.523(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.524(9) . ?
C5 C8 1.405(8) . ?
C5 C10 1.593(9) . ?
C5 C7 1.622(8) . ?
C5 C9 1.546(8) . ?
C5 C26 1.459(9) . ?
C11 C12 1.518(5) . ?
C11 C12 1.518(5) 7_575 ?
C11 C13 1.514(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.403(8) . ?
C14 C16 1.823(10) . ?
C14 C15 1.367(10) 7_575 ?
C14 C15 1.367(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.527(5) . ?
C18 C20 1.505(7) . ?
C18 C21 1.528(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 1.497(6) . ?
C22 C24 1.514(6) . ?
C22 C25 1.524(6) . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy1 U1 Dy1 58.090(6) 7_575 . ?
O1 U1 Dy1 133.55(9) . 7_575 ?
O1 U1 Dy1 133.55(9) . . ?
O1 U1 O2 169.14(15) . . ?
O1 U1 O3 93.54(10) . 7_575 ?
O1 U1 O3 93.54(10) . . ?
O1 U1 O4 96.40(10) . . ?
O1 U1 O4 96.41(10) . 7_575 ?
O2 U1 Dy1 38.92(6) . 7_575 ?
O2 U1 Dy1 38.92(6) . . ?
O2 U1 O3 94.24(9) . 7_575 ?
O2 U1 O3 94.24(9) . . ?
O2 U1 O4 76.43(8) . 7_575 ?
O2 U1 O4 76.43(8) . . ?
O3 U1 Dy1 90.24(6) 7_575 . ?
O3 U1 Dy1 132.87(6) . . ?
O3 U1 Dy1 90.24(6) . 7_575 ?
O3 U1 Dy1 132.87(6) 7_575 7_575 ?
O3 U1 O3 88.27(14) 7_575 . ?
O3 U1 O4 169.34(9) . . ?
O3 U1 O4 169.34(9) 7_575 7_575 ?
O3 U1 O4 87.30(9) . 7_575 ?
O3 U1 O4 87.30(9) 7_575 . ?
O4 U1 Dy1 37.52(6) 7_575 7_575 ?
O4 U1 Dy1 37.52(6) . . ?
O4 U1 Dy1 85.69(6) 7_575 . ?
O4 U1 Dy1 85.69(6) . 7_575 ?
O4 U1 O4 95.37(11) 7_575 . ?
Dy1 Dy1 U1 60.955(3) 7_575 . ?
Dy2 Dy1 U1 71.216(6) . . ?
Dy2 Dy1 Dy1 59.120(4) . 7_575 ?
Cl1 Dy1 U1 82.74(2) . . ?
Cl1 Dy1 Dy1 48.859(16) . 7_575 ?
Cl1 Dy1 Dy2 107.203(17) . . ?
O2 Dy1 U1 29.42(7) . . ?
O2 Dy1 Dy1 44.09(5) . 7_575 ?
O2 Dy1 Dy2 43.69(7) . . ?
O2 Dy1 Cl1 85.19(6) . . ?
O4 Dy1 U1 37.17(6) . . ?
O4 Dy1 Dy1 87.97(6) . 7_575 ?
O4 Dy1 Dy2 107.02(6) . . ?
O4 Dy1 Cl1 81.32(6) . . ?
O4 Dy1 O2 66.58(9) . . ?
O4 Dy1 O5 126.75(8) . . ?
O5 Dy1 U1 92.52(6) . . ?
O5 Dy1 Dy1 40.96(6) . 7_575 ?
O5 Dy1 Dy2 42.34(7) . . ?
O5 Dy1 Cl1 74.27(7) . . ?
O5 Dy1 O2 64.85(9) . . ?
O7 Dy1 U1 87.45(6) . . ?
O7 Dy1 Dy1 99.37(7) . 7_575 ?
O7 Dy1 Dy2 40.33(7) . . ?
O7 Dy1 Cl1 147.29(7) . . ?
O7 Dy1 O2 71.59(9) . . ?
O7 Dy1 O4 108.66(8) . . ?
O7 Dy1 O5 75.09(10) . . ?
O8 Dy1 U1 157.26(7) . . ?
O8 Dy1 Dy1 133.83(7) . 7_575 ?
O8 Dy1 Dy2 129.71(7) . . ?
O8 Dy1 Cl1 96.65(7) . . ?
O8 Dy1 O2 173.19(10) . . ?
O8 Dy1 O4 120.15(9) . . ?
O8 Dy1 O5 109.27(9) . . ?
O8 Dy1 O7 104.01(9) . . ?
Dy1 Dy2 Dy1 61.759(8) 7_575 . ?
O2 Dy2 Dy1 45.61(5) . . ?
O2 Dy2 Dy1 45.61(5) . 7_575 ?
O2 Dy2 O9 77.20(13) . . ?
O5 Dy2 Dy1 42.61(5) . . ?
O5 Dy2 Dy1 42.61(5) . 7_575 ?
O5 Dy2 O2 66.36(11) . . ?
O5 Dy2 O9 143.56(13) . . ?
O6 Dy2 Dy1 137.74(6) . . ?
O6 Dy2 Dy1 137.74(6) . 7_575 ?
O6 Dy2 O2 175.02(12) . . ?
O6 Dy2 O5 118.62(12) . . ?
O6 Dy2 O7 108.06(6) . 7_575 ?
O6 Dy2 O7 108.06(6) . . ?
O6 Dy2 O9 97.82(15) . . ?
O7 Dy2 Dy1 39.73(6) 7_575 7_575 ?
O7 Dy2 Dy1 101.41(6) 7_575 . ?
O7 Dy2 Dy1 101.41(6) . 7_575 ?
O7 Dy2 Dy1 39.73(6) . . ?
O7 Dy2 O2 72.69(6) . . ?
O7 Dy2 O2 72.69(6) 7_575 . ?
O7 Dy2 O5 74.80(6) . . ?
O7 Dy2 O5 74.81(6) 7_575 . ?
O7 Dy2 O7 140.75(12) . 7_575 ?
O7 Dy2 O9 94.94(7) 7_575 . ?
O7 Dy2 O9 94.94(7) . . ?
O9 Dy2 Dy1 109.26(9) . . ?
O9 Dy2 Dy1 109.26(9) . 7_575 ?
Dy1 Cl1 Dy1 82.28(3) . 7_575 ?
U1 O2 Dy1 111.65(10) . 7_575 ?
U1 O2 Dy1 111.65(10) . . ?
U1 O2 Dy2 146.97(16) . . ?
Dy1 O2 Dy1 91.82(10) 7_575 . ?
Dy2 O2 Dy1 90.70(9) . . ?
Dy2 O2 Dy1 90.70(9) . 7_575 ?
C1 O3 U1 148.6(2) . . ?
U1 O4 Dy1 105.31(9) . . ?
C5 O4 U1 132.7(2) . . ?
C5 O4 Dy1 121.8(2) . . ?
Dy1 O5 Dy1 98.07(12) . 7_575 ?
Dy2 O5 Dy1 95.05(9) . . ?
Dy2 O5 Dy1 95.05(9) . 7_575 ?
C11 O5 Dy1 123.04(12) . . ?
C11 O5 Dy1 123.04(12) . 7_575 ?
C11 O5 Dy2 116.0(3) . . ?
C14 O6 Dy2 178.8(4) . . ?
Dy1 O7 Dy2 99.94(10) . . ?
C18 O7 Dy1 125.8(2) . . ?
C18 O7 Dy2 134.3(2) . . ?
C22 O8 Dy1 172.2(2) . . ?
Dy2 O9 H9 109.5 . . ?
Dy2 O9 H9 109.475(1) . 7_575 ?
H9 O9 H9 141.0 . 7_575 ?
O3 C1 C2 108.5(3) . . ?
O3 C1 C3 110.1(3) . . ?
O3 C1 C4 109.0(3) . . ?
C2 C1 C3 109.6(4) . . ?
C4 C1 C2 109.5(4) . . ?
C4 C1 C3 110.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 109.4(4) . . ?
O4 C5 C10 99.6(4) . . ?
O4 C5 C7 104.3(4) . . ?
O4 C5 C9 112.2(4) . . ?
O4 C5 C26 115.6(4) . . ?
C6 C5 C10 105.4(5) . . ?
C8 C5 O4 113.6(4) . . ?
C8 C5 C6 116.0(6) . . ?
C8 C5 C10 111.2(5) . . ?
C9 C5 C7 103.9(5) . . ?
C26 C5 C7 107.8(5) . . ?
C26 C5 C9 112.0(5) . . ?
O5 C11 C12 108.2(2) . . ?
O5 C11 C12 108.2(2) . 7_575 ?
O5 C11 C13 109.1(4) . . ?
C12 C11 C12 110.3(4) 7_575 . ?
C13 C11 C12 110.5(3) . 7_575 ?
C13 C11 C12 110.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 C16 103.4(4) . . ?
C17 C14 O6 112.3(5) . . ?
C17 C14 C16 89.5(5) . . ?
C15 C14 O6 111.9(6) 7_575 . ?
C15 C14 O6 111.9(6) . . ?
C15 C14 C17 130.1(6) 7_575 . ?
C15 C14 C17 130.1(6) . . ?
C15 C14 C15 43.9(9) 7_575 . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 C19 108.4(4) . . ?
O7 C18 C20 108.9(3) . . ?
O7 C18 C21 109.4(4) . . ?
C19 C18 C21 109.9(4) . . ?
C20 C18 C19 110.2(4) . . ?
C20 C18 C21 110.0(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8 C22 C23 109.4(3) . . ?
O8 C22 C24 109.2(3) . . ?
O8 C22 C25 109.8(3) . . ?
C23 C22 C24 110.3(4) . . ?
C23 C22 C25 109.1(4) . . ?
C24 C22 C25 109.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C26 H26A 109.5 . . ?
C5 C26 H26B 109.5 . . ?
C5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C1 C2 119.4(5) . . . . ?
U1 O3 C1 C3 -0.6(7) . . . . ?
U1 O3 C1 C4 -121.5(4) . . . . ?
U1 O4 C5 C6 19.6(6) . . . . ?
U1 O4 C5 C8 -111.9(5) . . . . ?
U1 O4 C5 C10 129.8(4) . . . . ?
U1 O4 C5 C7 -62.4(4) . . . . ?
U1 O4 C5 C9 -174.2(3) . . . . ?
U1 O4 C5 C26 55.7(6) . . . . ?
Dy1 O4 C5 C6 -166.2(4) . . . . ?
Dy1 O4 C5 C8 62.3(5) . . . . ?
Dy1 O4 C5 C10 -56.0(4) . . . . ?
Dy1 O4 C5 C7 111.8(4) . . . . ?
Dy1 O4 C5 C9 -0.1(5) . . . . ?
Dy1 O4 C5 C26 -130.1(5) . . . . ?
Dy1 O5 C11 C12 56.0(4) . . . . ?
Dy1 O5 C11 C12 175.5(2) . . . 7_575 ?
Dy1 O5 C11 C12 -175.5(2) 7_575 . . . ?
Dy1 O5 C11 C12 -56.0(4) 7_575 . . 7_575 ?
Dy1 O5 C11 C13 64.26(19) 7_575 . . . ?
Dy1 O5 C11 C13 -64.26(19) . . . . ?
Dy1 O7 C18 C19 145.2(3) . . . . ?
Dy1 O7 C18 C20 25.3(4) . . . . ?
Dy1 O7 C18 C21 -94.9(4) . . . . ?
Dy2 O5 C11 C12 59.8(3) . . . 7_575 ?
Dy2 O5 C11 C12 -59.8(3) . . . . ?
Dy2 O5 C11 C13 180.000(0) . . . . ?
Dy2 O7 C18 C19 -34.8(5) . . . . ?
Dy2 O7 C18 C20 -154.7(3) . . . . ?
Dy2 O7 C18 C21 85.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT420_mo_dg078_full_op_reinta 
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9       .     Please Check 
RESPONSE: This is an inherent feature of the sterics 
of the structure and not an alert.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dg127_fullc3_c
_database_code_depnum_ccdc_archive 'CCDC 2110482'
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H91 Ho2 K O12 U, C3 H3'
_chemical_formula_sum            'C43 H94 Ho2 K O12 U'
_chemical_formula_weight         1410.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0759(14)
_cell_length_b                   13.4602(17)
_cell_length_c                   20.604(3)
_cell_angle_alpha                89.721(5)
_cell_angle_beta                 85.951(5)
_cell_angle_gamma                67.983(4)
_cell_volume                     2839.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.530
_cell_measurement_theta_min      2.320
_shelx_estimated_absorpt_T_max   0.516
_shelx_estimated_absorpt_T_min   0.401
_exptl_absorpt_coefficient_mu    5.725
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1222 before and 0.0821 after correction. The Ratio of minimum to maximum transmission is 0.7825. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.133
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            213575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9339
_reflns_number_total             10402
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         5.076
_refine_diff_density_min         -8.121
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10402
_refine_ls_number_restraints     533
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+162.1559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-H10
 0.87 with sigma of 0.01
 C29-H10
 1.922928 with sigma of 0.02
 K1-H10
 3.188703 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C43(H43)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.78596(5) 0.25393(4) 0.31224(2) 0.01613(14) Uani 1 1 d . U . . .
Ho1 Ho 0.67117(6) 0.12075(5) 0.20683(3) 0.01885(16) Uani 1 1 d . U . . .
Ho2 Ho 0.51512(6) 0.41172(5) 0.23765(3) 0.01638(15) Uani 1 1 d . U . . .
K1 K 0.3790(3) 0.2330(2) 0.31901(15) 0.0222(6) Uani 1 1 d D U . . .
O1 O 0.9463(9) 0.2605(7) 0.3140(5) 0.0196(19) Uani 1 1 d . U . . .
O2 O 0.6179(9) 0.2496(7) 0.3035(4) 0.0156(17) Uani 1 1 d . U . . .
O3 O 0.8504(9) 0.0836(8) 0.2728(5) 0.022(2) Uani 1 1 d . U . . .
O4 O 0.7306(10) 0.0399(9) 0.1188(5) 0.028(2) Uani 1 1 d . U . . .
O5 O 0.7471(9) 0.2766(7) 0.2008(4) 0.0187(18) Uani 1 1 d . U . . .
O6 O 0.4857(9) 0.2674(8) 0.1910(5) 0.0199(19) Uani 1 1 d . U . . .
O7 O 0.4760(10) 0.5372(8) 0.1746(5) 0.024(2) Uani 1 1 d . U . . .
O8 O 0.3474(11) 0.4464(8) 0.3036(5) 0.026(2) Uani 1 1 d . U . . .
O9 O 0.6701(9) 0.4315(7) 0.3074(5) 0.0180(18) Uani 1 1 d . U . . .
O10 O 0.1688(10) 0.2279(10) 0.3868(5) 0.029(2) Uani 1 1 d D U . . .
H10 H 0.099(6) 0.235(14) 0.3674(19) 0.044 Uiso 1 1 d DR . . . .
O11 O 0.7708(9) 0.2293(8) 0.4129(5) 0.0196(19) Uani 1 1 d . U . . .
O12 O 0.5687(10) 0.0443(8) 0.2663(5) 0.026(2) Uani 1 1 d . U . . .
C1 C 0.9547(14) -0.0182(11) 0.2850(7) 0.025(3) Uani 1 1 d . U . . .
C2 C 1.0888(17) -0.0063(14) 0.2709(11) 0.044(4) Uani 1 1 d . U . . .
H2A H 1.107140 -0.004093 0.223786 0.067 Uiso 1 1 calc GR . . . .
H2B H 1.157900 -0.067545 0.288552 0.067 Uiso 1 1 calc GR . . . .
H2C H 1.085736 0.060153 0.291486 0.067 Uiso 1 1 calc GR . . . .
C3 C 0.9478(19) -0.0998(14) 0.2375(9) 0.043(4) Uani 1 1 d . U . . .
H3A H 0.863223 -0.107205 0.244621 0.064 Uiso 1 1 calc GR . . . .
H3B H 1.018096 -0.168946 0.243913 0.064 Uiso 1 1 calc GR . . . .
H3C H 0.957676 -0.076373 0.193023 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.943(2) -0.0473(14) 0.3542(9) 0.044(4) Uani 1 1 d . U . . .
H4A H 0.942312 0.011129 0.382490 0.066 Uiso 1 1 calc GR . . . .
H4B H 1.016894 -0.112901 0.362684 0.066 Uiso 1 1 calc GR . . . .
H4C H 0.861182 -0.059255 0.362903 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.7663(18) -0.0238(14) 0.0594(8) 0.035(3) Uani 1 1 d . U . . .
C6 C 0.787(3) 0.0474(16) 0.0038(10) 0.060(6) Uani 1 1 d . U . . .
H6A H 0.706045 0.109627 -0.000179 0.090 Uiso 1 1 calc GR . . . .
H6B H 0.811660 0.005840 -0.037205 0.090 Uiso 1 1 calc GR . . . .
H6C H 0.856861 0.071896 0.013764 0.090 Uiso 1 1 calc GR . . . .
C7 C 0.659(2) -0.062(2) 0.0465(11) 0.066(6) Uani 1 1 d . U . . .
H7A H 0.643732 -0.102821 0.083770 0.099 Uiso 1 1 calc GR . . . .
H7B H 0.684179 -0.108624 0.007354 0.099 Uiso 1 1 calc GR . . . .
H7C H 0.578572 -0.000556 0.040073 0.099 Uiso 1 1 calc GR . . . .
C8 C 0.892(2) -0.1165(17) 0.0661(10) 0.054(5) Uani 1 1 d . U . . .
H8A H 0.960399 -0.089915 0.074541 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.916378 -0.160060 0.025803 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.880703 -0.160429 0.102414 0.082 Uiso 1 1 calc GR . . . .
C9 C 0.8274(15) 0.2879(12) 0.1447(7) 0.025(3) Uani 1 1 d . U . . .
C10 C 0.8689(16) 0.3819(13) 0.1592(7) 0.028(3) Uani 1 1 d . U . . .
H10A H 0.791062 0.447867 0.165983 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.924905 0.390511 0.122387 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.917041 0.367424 0.198521 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.7542(15) 0.3061(13) 0.0861(7) 0.027(3) Uani 1 1 d . U . . .
H11A H 0.717689 0.250554 0.081982 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.812875 0.303066 0.047608 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.683097 0.376709 0.089580 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.9526(15) 0.1858(13) 0.1382(8) 0.029(3) Uani 1 1 d . U . . .
H12A H 0.993569 0.172869 0.179646 0.043 Uiso 1 1 calc GR . . . .
H12B H 1.013459 0.195110 0.104043 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.930349 0.124463 0.126714 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.3926(13) 0.2736(11) 0.1418(7) 0.019(3) Uani 1 1 d . U . . .
C14 C 0.2626(15) 0.3687(13) 0.1637(8) 0.032(3) Uani 1 1 d . U . . .
H14A H 0.232550 0.356625 0.207817 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.195927 0.373295 0.133727 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.277912 0.435889 0.163251 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.3603(18) 0.1701(14) 0.1500(9) 0.038(4) Uani 1 1 d . U . . .
H15A H 0.439272 0.106638 0.138827 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.292602 0.172815 0.121124 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.328909 0.166053 0.195260 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.4436(16) 0.2819(15) 0.0766(7) 0.032(3) Uani 1 1 d . U . . .
H16A H 0.456479 0.349868 0.072551 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.381742 0.279171 0.045548 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.527372 0.222160 0.067252 0.048 Uiso 1 1 calc GR . . . .
C17 C 0.4400(17) 0.6269(13) 0.1341(8) 0.030(3) Uani 1 1 d . U . . .
C18 C 0.352(2) 0.7254(15) 0.1725(11) 0.058(5) Uani 1 1 d . U . . .
H18A H 0.272516 0.715075 0.189470 0.087 Uiso 1 1 calc GR . . . .
H18B H 0.328135 0.787618 0.144278 0.087 Uiso 1 1 calc GR . . . .
H18C H 0.397379 0.737719 0.208894 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.375(3) 0.605(2) 0.0773(13) 0.086(9) Uani 1 1 d . U . . .
H19A H 0.434115 0.540505 0.053622 0.129 Uiso 1 1 calc GR . . . .
H19B H 0.352754 0.666323 0.048156 0.129 Uiso 1 1 calc GR . . . .
H19C H 0.294799 0.595003 0.093115 0.129 Uiso 1 1 calc GR . . . .
C20 C 0.561(2) 0.6446(16) 0.1079(10) 0.051(5) Uani 1 1 d . U . . .
H20A H 0.603239 0.662466 0.143973 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.537278 0.703647 0.077261 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.622236 0.579089 0.085388 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.2324(13) 0.5149(12) 0.3399(7) 0.021(3) Uani 1 1 d . U . . .
C22 C 0.2508(14) 0.4980(12) 0.4125(7) 0.027(3) Uani 1 1 d . U . . .
H22A H 0.261433 0.424288 0.423134 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.173996 0.548123 0.437822 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.328658 0.510813 0.423188 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.1148(16) 0.4874(13) 0.3230(8) 0.033(3) Uani 1 1 d . U . . .
H23A H 0.096828 0.504765 0.277592 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.037968 0.529136 0.351587 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.135012 0.410722 0.329205 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.2006(16) 0.6328(12) 0.3221(8) 0.032(3) Uani 1 1 d . U . . .
H24A H 0.269525 0.655575 0.335555 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.116810 0.677836 0.344418 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.195061 0.640094 0.274924 0.048 Uiso 1 1 calc GR . . . .
C25 C 0.6737(15) 0.5294(11) 0.3343(6) 0.019(3) Uani 1 1 d . U . . .
C26 C 0.7550(18) 0.5717(13) 0.2844(8) 0.033(4) Uani 1 1 d . U . . .
H26A H 0.842933 0.516952 0.276218 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.760899 0.637047 0.302065 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.712013 0.587703 0.243480 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.7508(18) 0.5002(13) 0.3950(8) 0.032(3) Uani 1 1 d . U . . .
H27A H 0.706324 0.469094 0.427017 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.756720 0.564823 0.413732 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.838896 0.447901 0.382978 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.5416(16) 0.6093(12) 0.3472(9) 0.032(3) Uani 1 1 d . U . . .
H28A H 0.500617 0.630026 0.306061 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.545662 0.672601 0.368803 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.489867 0.578930 0.375487 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.1507(14) 0.2025(13) 0.4544(7) 0.025(3) Uani 1 1 d D U . . .
C30 C 0.2838(16) 0.1751(15) 0.4814(8) 0.035(4) Uani 1 1 d . U . . .
H30A H 0.347822 0.112309 0.457689 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.277848 0.159129 0.527660 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.311171 0.236091 0.476040 0.053 Uiso 1 1 calc GR . . . .
C31 C 0.0490(17) 0.3028(14) 0.4882(8) 0.036(4) Uani 1 1 d . U . . .
H31A H 0.079563 0.362300 0.484070 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.036066 0.288824 0.534371 0.053 Uiso 1 1 calc GR . . . .
H31C H -0.033788 0.321742 0.467835 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.1048(16) 0.1112(14) 0.4586(8) 0.033(3) Uani 1 1 d . U . . .
H32A H 0.017149 0.133833 0.442872 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.102056 0.089255 0.503881 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.164950 0.050712 0.431622 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.6817(14) 0.2220(11) 0.4658(7) 0.020(3) Uani 1 1 d . U . . .
C34 C 0.5589(15) 0.3231(13) 0.4687(8) 0.029(3) Uani 1 1 d . U . . .
H34A H 0.581600 0.385412 0.476724 0.044 Uiso 1 1 calc GR . . . .
H34B H 0.497453 0.318054 0.504000 0.044 Uiso 1 1 calc GR . . . .
H34C H 0.518303 0.330988 0.427235 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.7498(14) 0.2077(13) 0.5289(7) 0.024(3) Uani 1 1 d . U . . .
H35A H 0.827172 0.141033 0.526057 0.036 Uiso 1 1 calc GR . . . .
H35B H 0.689715 0.204435 0.565383 0.036 Uiso 1 1 calc GR . . . .
H35C H 0.776159 0.268433 0.535802 0.036 Uiso 1 1 calc GR . . . .
C36 C 0.6447(15) 0.1251(12) 0.4525(8) 0.026(3) Uani 1 1 d . U . . .
H36A H 0.607371 0.132554 0.410215 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.580195 0.121857 0.486748 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.722823 0.059180 0.452230 0.039 Uiso 1 1 calc GR . . . .
C37 C 0.5449(16) -0.0504(11) 0.2820(8) 0.028(3) Uani 1 1 d . U . . .
C38 C 0.399(2) -0.0222(18) 0.3005(13) 0.060(5) Uani 1 1 d . U . . .
H38A H 0.368280 0.034936 0.334018 0.089 Uiso 1 1 calc GR . . . .
H38B H 0.385392 -0.085816 0.317339 0.089 Uiso 1 1 calc GR . . . .
H38C H 0.349551 0.002171 0.261946 0.089 Uiso 1 1 calc GR . . . .
C39 C 0.617(2) -0.1020(15) 0.3430(10) 0.051(5) Uani 1 1 d . U . . .
H39A H 0.708829 -0.109413 0.336664 0.077 Uiso 1 1 calc GR . . . .
H39B H 0.612969 -0.172826 0.349188 0.077 Uiso 1 1 calc GR . . . .
H39C H 0.575653 -0.056194 0.381411 0.077 Uiso 1 1 calc GR . . . .
C40 C 0.590(2) -0.1291(14) 0.2267(10) 0.048(4) Uani 1 1 d . U . . .
H40A H 0.535562 -0.100622 0.190211 0.072 Uiso 1 1 calc GR . . . .
H40B H 0.582331 -0.196527 0.240302 0.072 Uiso 1 1 calc GR . . . .
H40C H 0.681094 -0.142028 0.213041 0.072 Uiso 1 1 calc GR . . . .
C41 C 0.1266(17) 0.4875(16) 0.0084(10) 0.042(4) Uani 1 1 d . U . . .
H41 H 0.214442 0.479018 0.013576 0.050 Uiso 1 1 calc R . . . .
C42 C 0.0260(18) 0.5769(15) 0.0341(9) 0.040(4) Uani 1 1 d . U . . .
H42 H 0.044015 0.629356 0.057964 0.048 Uiso 1 1 calc R . . . .
C43 C -0.1006(17) 0.5901(15) 0.0249(9) 0.039(4) Uani 1 1 d . U . . .
H43 H -0.170504 0.652681 0.041523 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.814(9) . ?
U1 O2 1.905(9) . ?
U1 O3 2.267(10) . ?
U1 O5 2.364(9) . ?
U1 O9 2.255(9) . ?
U1 O11 2.104(9) . ?
Ho1 O2 2.535(9) . ?
Ho1 O3 2.380(9) . ?
Ho1 O4 2.055(10) . ?
Ho1 O5 2.536(9) . ?
Ho1 O6 2.296(9) . ?
Ho1 O12 2.125(10) . ?
Ho2 O2 2.495(9) . ?
Ho2 O5 2.593(9) . ?
Ho2 O6 2.311(9) . ?
Ho2 O7 2.058(10) . ?
Ho2 O8 2.125(10) . ?
Ho2 O9 2.402(9) . ?
K1 O2 2.735(9) . ?
K1 O6 2.919(10) . ?
K1 O8 2.780(10) . ?
K1 O10 2.653(10) . ?
K1 O12 2.784(11) . ?
O3 C1 1.458(16) . ?
O4 C5 1.441(18) . ?
O5 C9 1.450(17) . ?
O6 C13 1.477(15) . ?
O7 C17 1.412(17) . ?
O8 C21 1.423(16) . ?
O9 C25 1.448(15) . ?
O10 C29 1.450(16) . ?
O11 C33 1.446(17) . ?
O12 C37 1.425(16) . ?
C1 C2 1.56(2) . ?
C1 C3 1.50(2) . ?
C1 C4 1.49(2) . ?
C5 C6 1.55(3) . ?
C5 C7 1.50(3) . ?
C5 C8 1.49(3) . ?
C9 C10 1.54(2) . ?
C9 C11 1.47(2) . ?
C9 C12 1.54(2) . ?
C13 C14 1.56(2) . ?
C13 C15 1.57(2) . ?
C13 C16 1.44(2) . ?
C17 C18 1.51(3) . ?
C17 C19 1.50(3) . ?
C17 C20 1.51(3) . ?
C21 C22 1.53(2) . ?
C21 C23 1.54(2) . ?
C21 C24 1.54(2) . ?
C25 C26 1.563(19) . ?
C25 C27 1.53(2) . ?
C25 C28 1.46(2) . ?
C29 C30 1.52(2) . ?
C29 C31 1.53(2) . ?
C29 C32 1.50(2) . ?
C33 C34 1.52(2) . ?
C33 C35 1.524(19) . ?
C33 C36 1.537(19) . ?
C37 C38 1.54(3) . ?
C37 C39 1.56(2) . ?
C37 C40 1.48(2) . ?
C41 C42 1.37(3) . ?
C41 C43 1.38(3) 2_565 ?
C42 C43 1.37(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 175.6(4) . . ?
O1 U1 O3 98.0(4) . . ?
O1 U1 O5 102.4(4) . . ?
O1 U1 O9 97.6(4) . . ?
O1 U1 O11 93.3(4) . . ?
O2 U1 O3 81.5(4) . . ?
O2 U1 O5 73.2(4) . . ?
O2 U1 O9 81.2(4) . . ?
O2 U1 O11 91.1(4) . . ?
O3 U1 O5 76.6(3) . . ?
O9 U1 O3 151.9(3) . . ?
O9 U1 O5 77.4(3) . . ?
O11 U1 O3 100.9(4) . . ?
O11 U1 O5 164.3(3) . . ?
O11 U1 O9 101.4(4) . . ?
O2 Ho1 O5 61.0(3) . . ?
O3 Ho1 O2 67.6(3) . . ?
O3 Ho1 O5 71.3(3) . . ?
O4 Ho1 O2 167.2(4) . . ?
O4 Ho1 O3 110.8(4) . . ?
O4 Ho1 O5 106.2(4) . . ?
O4 Ho1 O6 106.7(4) . . ?
O4 Ho1 O12 109.2(4) . . ?
O6 Ho1 O2 70.3(3) . . ?
O6 Ho1 O3 135.3(3) . . ?
O6 Ho1 O5 75.5(3) . . ?
O12 Ho1 O2 83.6(3) . . ?
O12 Ho1 O3 96.5(4) . . ?
O12 Ho1 O5 144.5(3) . . ?
O12 Ho1 O6 93.4(4) . . ?
O2 Ho2 O5 60.7(3) . . ?
O6 Ho2 O2 70.8(3) . . ?
O6 Ho2 O5 74.2(3) . . ?
O6 Ho2 O9 134.6(3) . . ?
O7 Ho2 O2 166.2(3) . . ?
O7 Ho2 O5 106.1(4) . . ?
O7 Ho2 O6 111.2(4) . . ?
O7 Ho2 O8 107.1(4) . . ?
O7 Ho2 O9 105.3(4) . . ?
O8 Ho2 O2 86.2(3) . . ?
O8 Ho2 O5 146.8(3) . . ?
O8 Ho2 O6 92.7(4) . . ?
O8 Ho2 O9 101.5(4) . . ?
O9 Ho2 O2 67.5(3) . . ?
O9 Ho2 O5 70.5(3) . . ?
O2 K1 O6 59.0(3) . . ?
O2 K1 O8 70.1(3) . . ?
O2 K1 O12 68.8(3) . . ?
O8 K1 O6 68.5(3) . . ?
O8 K1 O12 131.4(3) . . ?
O10 K1 O2 154.9(3) . . ?
O10 K1 O6 145.1(3) . . ?
O10 K1 O8 108.1(4) . . ?
O10 K1 O12 120.1(4) . . ?
O12 K1 O6 68.7(3) . . ?
U1 O2 Ho1 99.7(4) . . ?
U1 O2 Ho2 101.3(4) . . ?
U1 O2 K1 167.5(5) . . ?
Ho1 O2 K1 88.0(3) . . ?
Ho2 O2 Ho1 94.0(3) . . ?
Ho2 O2 K1 87.9(3) . . ?
U1 O3 Ho1 94.7(3) . . ?
C1 O3 U1 135.3(8) . . ?
C1 O3 Ho1 129.8(8) . . ?
C5 O4 Ho1 174.4(11) . . ?
U1 O5 Ho1 88.4(3) . . ?
U1 O5 Ho2 87.2(3) . . ?
Ho1 O5 Ho2 91.6(3) . . ?
C9 O5 U1 131.8(8) . . ?
C9 O5 Ho1 120.5(8) . . ?
C9 O5 Ho2 125.4(8) . . ?
Ho1 O6 Ho2 105.9(4) . . ?
Ho1 O6 K1 88.4(3) . . ?
Ho2 O6 K1 87.2(3) . . ?
C13 O6 Ho1 125.0(8) . . ?
C13 O6 Ho2 125.7(8) . . ?
C13 O6 K1 109.7(7) . . ?
C17 O7 Ho2 175.7(10) . . ?
Ho2 O8 K1 94.6(3) . . ?
C21 O8 Ho2 154.8(9) . . ?
C21 O8 K1 110.5(8) . . ?
U1 O9 Ho2 94.5(3) . . ?
C25 O9 U1 137.3(8) . . ?
C25 O9 Ho2 128.2(8) . . ?
C29 O10 K1 130.3(8) . . ?
C33 O11 U1 142.9(8) . . ?
Ho1 O12 K1 95.5(4) . . ?
C37 O12 Ho1 148.8(10) . . ?
C37 O12 K1 114.6(9) . . ?
O3 C1 C2 108.8(12) . . ?
O3 C1 C3 107.5(12) . . ?
O3 C1 C4 110.1(12) . . ?
C3 C1 C2 107.9(14) . . ?
C4 C1 C2 108.7(14) . . ?
C4 C1 C3 113.6(15) . . ?
O4 C5 C6 107.8(14) . . ?
O4 C5 C7 108.9(15) . . ?
O4 C5 C8 109.2(14) . . ?
C7 C5 C6 111.3(18) . . ?
C8 C5 C6 108.8(17) . . ?
C8 C5 C7 110.7(18) . . ?
O5 C9 C10 107.7(11) . . ?
O5 C9 C11 110.1(12) . . ?
O5 C9 C12 107.9(12) . . ?
C10 C9 C12 107.2(13) . . ?
C11 C9 C10 111.6(13) . . ?
C11 C9 C12 112.2(13) . . ?
O6 C13 C14 106.5(11) . . ?
O6 C13 C15 105.7(11) . . ?
C14 C13 C15 105.2(13) . . ?
C16 C13 O6 112.7(12) . . ?
C16 C13 C14 114.1(13) . . ?
C16 C13 C15 112.0(13) . . ?
O7 C17 C18 109.9(14) . . ?
O7 C17 C19 109.3(14) . . ?
O7 C17 C20 109.3(13) . . ?
C18 C17 C20 108.8(16) . . ?
C19 C17 C18 111.5(19) . . ?
C19 C17 C20 108.1(19) . . ?
O8 C21 C22 109.1(11) . . ?
O8 C21 C23 109.7(12) . . ?
O8 C21 C24 110.8(12) . . ?
C22 C21 C23 108.9(12) . . ?
C22 C21 C24 111.5(12) . . ?
C24 C21 C23 106.8(13) . . ?
O9 C25 C26 107.9(11) . . ?
O9 C25 C27 107.6(11) . . ?
O9 C25 C28 110.7(11) . . ?
C27 C25 C26 106.3(13) . . ?
C28 C25 C26 110.7(13) . . ?
C28 C25 C27 113.4(13) . . ?
O10 C29 C30 105.2(12) . . ?
O10 C29 C31 107.4(12) . . ?
O10 C29 C32 109.9(12) . . ?
C30 C29 C31 111.1(14) . . ?
C32 C29 C30 112.5(13) . . ?
C32 C29 C31 110.5(13) . . ?
O11 C33 C34 109.1(12) . . ?
O11 C33 C35 108.5(11) . . ?
O11 C33 C36 108.7(11) . . ?
C34 C33 C35 111.3(12) . . ?
C34 C33 C36 108.9(12) . . ?
C35 C33 C36 110.3(12) . . ?
O12 C37 C38 110.2(13) . . ?
O12 C37 C39 109.7(12) . . ?
O12 C37 C40 110.9(14) . . ?
C38 C37 C39 106.2(16) . . ?
C40 C37 C38 110.2(16) . . ?
C40 C37 C39 109.4(15) . . ?
C42 C41 C43 120.3(17) . 2_565 ?
C43 C42 C41 119.5(18) . . ?
C42 C43 C41 120.1(18) . 2_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_mo_dg127_fullc3_c   
;
PROBLEM:  Check Calcd Resid. Dens.  0.91A   From U1              5.43 eA-3           
RESPONSE: 
This alert is due to poor crystal quality. 
The data was checked for missed 
twinning and higher
metric spacegroup symmetry, 
however, this showed no errors.
;
_vrf_PLAT972_mo_dg127_fullc3_c   
;
PROBLEM:  Check Calcd Resid. Dens.  1.67A   From O1             -7.92 eA-3           
RESPONSE: 
This alert is due to poor crystal quality. 
The data was checked for missed 
twinning and higher
metric spacegroup symmetry, 
however, this showed no errors.
;
_vrf_PLAT342_mo_dg127_fullc3_c   
;
PROBLEM:  Low Bond Precision on C-C Bonds ............... 0.02394 Ang.           
RESPONSE: 
This alert is due to poor crystal quality. 
The data was checked for missed 
twinning and higher
metric spacegroup symmetry, 
however, this showed no errors.
;
_vrf_PLAT934_mo_dg127_fullc3_c   
;
PROBLEM:  Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 6 Check           
RESPONSE: 
This alert is due to poor crystal quality. 
The data was checked for missed 
twinning and higher
metric spacegroup symmetry, 
however, this showed no errors.
;
_vrf_PLAT975_mo_dg127_fullc3_c   
;
PROBLEM:  Check Calcd Resid. Dens.  0.97A   From O1              2.70 eA-3           
RESPONSE: 
This alert is due to poor crystal quality. 
The data was checked for missed 
twinning and higher
metric spacegroup symmetry, 
however, this showed no errors.
;
