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

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

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1843696'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H108 N18 O44 Pr2 S14 U6'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         5145.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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'

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

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

_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.
;

_cell_length_a                   10.24610(10)
_cell_length_b                   14.3724(2)
_cell_length_c                   29.2362(4)
_cell_angle_alpha                81.570(2)
_cell_angle_beta                 88.9390(10)
_cell_angle_gamma                82.321(3)
_cell_volume                     4220.64(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.202
_exptl_absorpt_coefficient_mu    6.557
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5471
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            162273
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.513
_diffrn_reflns_theta_max         28.778
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21945
_reflns_number_gt                16657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'Superflip (Palatinus L., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+6.2522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21945
_refine_ls_number_parameters     1278
_refine_ls_number_restraints     767
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5877(4) 0.5772(3) 0.38088(16) 0.0450(11) Uani 1 1 d . . . . .
H1 H 0.597577 0.634993 0.363067 0.054 Uiso 1 1 calc R U . . .
C2 C 0.5177(5) 0.5159(4) 0.36237(17) 0.0513(12) Uani 1 1 d . . . . .
H2 H 0.482775 0.531244 0.332679 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5015(5) 0.4319(4) 0.38916(18) 0.0521(12) Uani 1 1 d . . . . .
H3 H 0.454357 0.389133 0.377891 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5550(4) 0.4110(3) 0.43273(17) 0.0443(11) Uani 1 1 d . . . . .
H4 H 0.544234 0.354057 0.451180 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6256(4) 0.4758(3) 0.44910(14) 0.0342(9) Uani 1 1 d . . . . .
C6 C 0.6848(4) 0.4574(3) 0.49581(14) 0.0315(8) Uani 1 1 d . . . . .
C7 C 0.6591(4) 0.3811(3) 0.52783(16) 0.0414(10) Uani 1 1 d . . . . .
H7 H 0.603101 0.339664 0.520357 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7171(4) 0.3670(3) 0.57085(16) 0.0442(11) Uani 1 1 d . . . . .
H8 H 0.699897 0.316657 0.592930 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8004(4) 0.4285(3) 0.58055(15) 0.0410(10) Uani 1 1 d . . . . .
H9 H 0.841556 0.419398 0.609246 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8235(4) 0.5043(3) 0.54758(13) 0.0314(8) Uani 1 1 d . . . . .
C11 C 0.9149(4) 0.5707(3) 0.55646(14) 0.0341(9) Uani 1 1 d . . . . .
C12 C 0.9980(4) 0.5546(3) 0.59462(14) 0.0397(10) Uani 1 1 d . . . . .
H12 H 0.993988 0.501977 0.617037 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0855(4) 0.6162(3) 0.59901(16) 0.0463(11) Uani 1 1 d . . . . .
H13 H 1.141996 0.605912 0.624308 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0893(5) 0.6935(4) 0.56582(19) 0.0566(13) Uani 1 1 d . . . . .
H14 H 1.148227 0.736450 0.568302 0.068 Uiso 1 1 calc R U . . .
C15 C 1.0056(5) 0.7067(3) 0.52906(19) 0.0554(13) Uani 1 1 d . . . . .
H15 H 1.010144 0.758685 0.506297 0.066 Uiso 1 1 calc R U . . .
C21 C 0.7093(4) 0.7378(3) 0.29040(16) 0.0438(10) Uani 1 1 d . . . . .
H21 H 0.750881 0.711438 0.318207 0.053 Uiso 1 1 calc R U . . .
C22 C 0.7384(5) 0.6932(4) 0.25261(18) 0.0596(14) Uani 1 1 d . . . . .
H22 H 0.798367 0.638147 0.254519 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6770(6) 0.7319(4) 0.2120(2) 0.0708(16) Uani 1 1 d . . . . .
H23 H 0.693803 0.703003 0.185694 0.085 Uiso 1 1 calc R U . . .
C24 C 0.5903(5) 0.8138(4) 0.21016(18) 0.0604(14) Uani 1 1 d . . . . .
H24 H 0.547592 0.840268 0.182597 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5667(4) 0.8566(3) 0.24903(15) 0.0393(10) Uani 1 1 d . . . . .
C26 C 0.4825(4) 0.9486(3) 0.24823(15) 0.0383(10) Uani 1 1 d . . . . .
C27 C 0.4255(5) 0.9970(4) 0.20752(17) 0.0527(12) Uani 1 1 d . . . . .
H27 H 0.434875 0.969853 0.180474 0.063 Uiso 1 1 calc R U . . .
C28 C 0.3555(5) 1.0848(4) 0.20727(18) 0.0606(14) Uani 1 1 d . . . . .
H28 H 0.318322 1.118178 0.179915 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3402(5) 1.1234(4) 0.24720(17) 0.0535(12) Uani 1 1 d . . . . .
H29 H 0.292999 1.183329 0.247295 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3956(4) 1.0725(3) 0.28766(15) 0.0375(10) Uani 1 1 d . . . . .
C31 C 0.3783(4) 1.1102(3) 0.33193(16) 0.0388(10) Uani 1 1 d . . . . .
C32 C 0.2984(5) 1.1943(3) 0.33579(19) 0.0545(13) Uani 1 1 d . . . . .
H32 H 0.253694 1.228881 0.310059 0.065 Uiso 1 1 calc R U . . .
C33 C 0.2854(5) 1.2265(3) 0.37808(19) 0.0589(14) Uani 1 1 d . . . . .
H33 H 0.231324 1.282536 0.381163 0.071 Uiso 1 1 calc R U . . .
C34 C 0.3524(5) 1.1754(3) 0.41514(19) 0.0604(14) Uani 1 1 d . . . . .
H34 H 0.347199 1.196424 0.443810 0.073 Uiso 1 1 calc R U . . .
C35 C 0.4284(5) 1.0915(3) 0.40903(18) 0.0586(14) Uani 1 1 d . . . . .
H35 H 0.472007 1.055431 0.434618 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1345(4) 0.6687(3) 0.29543(15) 0.0416(10) Uani 1 1 d . . . . .
C41 C -0.0298(5) 0.3692(3) 0.28034(16) 0.0437(11) Uani 1 1 d . . . . .
C46 C 0.4180(5) 0.4209(3) 0.22777(17) 0.0485(11) Uani 1 1 d . . . . .
C51 C 0.1467(5) 0.1442(4) 0.10068(19) 0.0596(13) Uani 1 1 d . . . . .
H51 H 0.149548 0.092851 0.084536 0.072 Uiso 1 1 calc R U . . .
C52 C 0.0538(5) 0.1536(5) 0.1348(2) 0.0742(17) Uani 1 1 d . . . . .
H52 H -0.005472 0.109716 0.141259 0.089 Uiso 1 1 calc R U . . .
C53 C 0.0500(6) 0.2278(6) 0.1588(2) 0.081(2) Uani 1 1 d . . . . .
H53 H -0.009422 0.233812 0.182984 0.098 Uiso 1 1 calc R U . . .
C54 C 0.1346(6) 0.2940(5) 0.1472(2) 0.0711(17) Uani 1 1 d . . . . .
H54 H 0.132276 0.345790 0.163016 0.085 Uiso 1 1 calc R U . . .
C55 C 0.2235(5) 0.2823(4) 0.11155(17) 0.0537(13) Uani 1 1 d . . . . .
C56 C 0.3117(6) 0.3535(4) 0.09528(18) 0.0576(14) Uani 1 1 d . . . . .
C57 C 0.2783(8) 0.4487(4) 0.1014(3) 0.092(2) Uani 1 1 d . . . . .
H57 H 0.200939 0.468743 0.116278 0.111 Uiso 1 1 calc R U . . .
C58 C 0.3643(10) 0.5114(5) 0.0844(3) 0.109(3) Uani 1 1 d . . . . .
H58 H 0.343377 0.575274 0.087296 0.131 Uiso 1 1 calc R U . . .
C59 C 0.4784(10) 0.4821(5) 0.0638(3) 0.098(2) Uani 1 1 d . . . . .
H59 H 0.536431 0.524816 0.052992 0.117 Uiso 1 1 calc R U . . .
C60 C 0.5074(7) 0.3864(4) 0.05902(19) 0.0665(16) Uani 1 1 d . . . . .
C61 C 0.6321(7) 0.3478(5) 0.0399(2) 0.0779(19) Uani 1 1 d . . . . .
C62 C 0.7403(11) 0.4001(7) 0.0340(3) 0.133(4) Uani 1 1 d . . . . .
H62 H 0.731955 0.462521 0.039902 0.159 Uiso 1 1 calc R U . . .
C63 C 0.8569(12) 0.3569(10) 0.0196(4) 0.163(5) Uani 1 1 d . . . . .
H63 H 0.928746 0.390500 0.015659 0.195 Uiso 1 1 calc R U . . .
C64 C 0.8711(9) 0.2667(9) 0.0107(3) 0.132(4) Uani 1 1 d . . . . .
H64 H 0.951969 0.236977 0.001966 0.159 Uiso 1 1 calc R U . . .
C65 C 0.7605(7) 0.2196(6) 0.0152(2) 0.092(2) Uani 1 1 d . . . . .
H65 H 0.767577 0.158335 0.007842 0.111 Uiso 1 1 calc R U . . .
C66 C 0.2617(5) 0.2486(4) -0.02920(17) 0.0554(13) Uani 1 1 d . . . . .
C71 C 0.6363(5) 0.0712(3) 0.11304(17) 0.0515(12) Uani 1 1 d . . . . .
C76 C 0.5998(5) 0.0784(3) -0.06159(15) 0.0421(10) Uani 1 1 d . . . . .
C42 C -0.1311(5) 0.3062(3) 0.29129(16) 0.0476(11) Uani 1 1 d . . . . .
S3 S -0.09412(19) 0.18674(11) 0.29437(8) 0.0924(6) Uani 1 1 d . . . . .
C45 C -0.2513(8) 0.1725(5) 0.3100(3) 0.108(3) Uani 1 1 d . . . . .
H45 H -0.280515 0.113456 0.316893 0.130 Uiso 1 1 calc R U . . .
C44 C -0.3285(7) 0.2540(5) 0.3115(3) 0.090(2) Uani 1 1 d . . . . .
H44 H -0.417891 0.258162 0.318325 0.107 Uiso 1 1 calc R U . . .
C43 C -0.2615(5) 0.3316(4) 0.30187(17) 0.0563(13) Uani 1 1 d . . . . .
H43 H -0.299851 0.393814 0.302420 0.068 Uiso 1 1 calc R U . . .
C67 C 0.1745(5) 0.2928(4) -0.06851(17) 0.0551(13) Uani 1 1 d . . . . .
S5 S 0.2014(2) 0.39858(13) -0.09743(7) 0.0994(6) Uani 1 1 d . . . . .
C70 C 0.0779(7) 0.4011(5) -0.1337(2) 0.095(2) Uani 1 1 d . . . . .
H70 H 0.055618 0.450311 -0.157785 0.114 Uiso 1 1 calc R U . . .
C69 C 0.0147(7) 0.3266(6) -0.1250(2) 0.091(2) Uani 1 1 d . . . . .
H69 H -0.057420 0.319030 -0.142313 0.110 Uiso 1 1 calc R U . . .
C68 C 0.0665(5) 0.2569(4) -0.08621(18) 0.0605(14) Uani 1 1 d . . . . .
H68 H 0.034960 0.200084 -0.075200 0.073 Uiso 1 1 calc R U . . .
N1 N 0.6420(3) 0.5581(2) 0.42286(11) 0.0348(8) Uani 1 1 d . . . . .
N2 N 0.7654(3) 0.5190(2) 0.50553(11) 0.0303(7) Uani 1 1 d . . . . .
N3 N 0.9173(3) 0.6482(2) 0.52430(12) 0.0398(8) Uani 1 1 d . . . . .
N4 N 0.6240(3) 0.8174(2) 0.28963(12) 0.0378(8) Uani 1 1 d . . . . .
N5 N 0.4667(3) 0.9864(2) 0.28796(11) 0.0330(7) Uani 1 1 d . . . . .
N6 N 0.4430(4) 1.0592(2) 0.36857(13) 0.0429(9) Uani 1 1 d . . . . .
N7 N 0.2334(4) 0.2061(3) 0.08967(13) 0.0486(9) Uani 1 1 d . . . . .
N8 N 0.4219(4) 0.3240(3) 0.07358(13) 0.0516(10) Uani 1 1 d . . . . .
N9 N 0.6443(5) 0.2592(4) 0.02965(15) 0.0666(12) Uani 1 1 d . . . . .
O1 O 0.9102(3) 0.6459(2) 0.42452(11) 0.0454(7) Uani 1 1 d . . . . .
O2 O 0.6190(3) 0.71295(19) 0.48624(10) 0.0387(7) Uani 1 1 d . . . . .
O3 O 0.8178(3) 0.83560(19) 0.46412(10) 0.0419(7) Uani 1 1 d . . . . .
O4 O 0.6383(3) 0.9319(2) 0.43784(11) 0.0528(8) Uani 1 1 d . . . . .
O5 O 0.6882(3) 0.76203(19) 0.39052(10) 0.0423(7) Uani 1 1 d . . . . .
O6 O 0.7208(3) 0.9513(2) 0.34431(11) 0.0482(8) Uani 1 1 d . . . . .
O7 O 0.4332(3) 0.8480(2) 0.37819(11) 0.0513(8) Uani 1 1 d . . . . .
O8 O 0.2325(3) 0.4384(2) 0.32417(10) 0.0483(8) Uani 1 1 d . . . . .
O9 O 0.1214(4) 0.5320(2) 0.21159(11) 0.0620(9) Uani 1 1 d . . . . .
O10 O 0.2397(3) 0.6408(2) 0.27573(12) 0.0567(9) Uani 1 1 d . . . . .
O11 O 0.0468(3) 0.6147(2) 0.30417(12) 0.0520(8) Uani 1 1 d . . . . .
O12 O -0.0521(3) 0.4538(2) 0.28688(12) 0.0517(8) Uani 1 1 d . . . . .
O13 O 0.0817(3) 0.3365(2) 0.26496(12) 0.0542(8) Uani 1 1 d . . . . .
O14 O 0.3284(3) 0.3680(2) 0.23408(12) 0.0551(9) Uani 1 1 d . . . . .
O15 O 0.4035(3) 0.4998(2) 0.24311(13) 0.0584(9) Uani 1 1 d . . . . .
O16 O 0.3520(3) 0.2944(2) -0.01869(11) 0.0565(9) Uani 1 1 d . . . . .
O17 O 0.2466(4) 0.1671(3) -0.00842(13) 0.0704(11) Uani 1 1 d . . . . .
O18 O 0.5434(3) 0.1312(2) 0.12269(11) 0.0549(9) Uani 1 1 d . . . . .
O19 O 0.6525(4) 0.0482(3) 0.07336(12) 0.0706(11) Uani 1 1 d . . . . .
O20 O 0.5441(4) 0.1059(2) -0.02712(10) 0.0567(9) Uani 1 1 d . . . . .
O21 O 0.3726(4) 0.0059(2) 0.06791(12) 0.0624(10) Uani 1 1 d . . . . .
Pr1 Pr 0.44838(3) 0.15643(2) 0.04110(2) 0.04044(6) Uani 1 1 d . . . . .
U1 U 0.76244(2) 0.68380(2) 0.45273(2) 0.02843(4) Uani 1 1 d . . . . .
U2 U 0.58177(2) 0.89476(2) 0.36319(2) 0.03316(4) Uani 1 1 d . . . . .
U3 U 0.17605(2) 0.48591(2) 0.26793(2) 0.03644(4) Uani 1 1 d . . . . .
C77A C 0.634(4) 0.1547(15) -0.0985(9) 0.046(4) Uani 0.656(6) 1 d D U P A 1
C78A C 0.576(3) 0.2449(15) -0.1071(11) 0.063(5) Uani 0.656(6) 1 d D U P A 1
H78A H 0.512614 0.271065 -0.087750 0.075 Uiso 0.656(6) 1 calc R U P A 1
C79A C 0.6187(16) 0.2960(13) -0.1478(6) 0.067(3) Uani 0.656(6) 1 d D U P A 1
H79A H 0.586110 0.358757 -0.158728 0.081 Uiso 0.656(6) 1 calc R U P A 1
C80A C 0.7129(19) 0.2434(9) -0.1693(6) 0.068(4) Uani 0.656(6) 1 d D U P A 1
H80A H 0.754346 0.265575 -0.196472 0.081 Uiso 0.656(6) 1 calc R U P A 1
S7A S 0.7468(6) 0.1300(4) -0.1400(2) 0.0670(14) Uani 0.656(6) 1 d D U P A 1
C77B C 0.633(7) 0.148(2) -0.1014(17) 0.037(5) Uani 0.344(6) 1 d D U P A 2
C78B C 0.717(4) 0.131(2) -0.1363(12) 0.042(5) Uani 0.344(6) 1 d D U P A 2
H78B H 0.758792 0.071027 -0.139574 0.051 Uiso 0.344(6) 1 calc R U P A 2
C79B C 0.735(4) 0.2120(16) -0.1670(12) 0.059(5) Uani 0.344(6) 1 d D U P A 2
H79B H 0.795350 0.212958 -0.191332 0.071 Uiso 0.344(6) 1 calc R U P A 2
C80B C 0.656(3) 0.2885(18) -0.1570(10) 0.055(5) Uani 0.344(6) 1 d D U P A 2
H80B H 0.652026 0.348638 -0.174114 0.066 Uiso 0.344(6) 1 calc R U P A 2
S7B S 0.5600(16) 0.2620(7) -0.1084(6) 0.060(2) Uani 0.344(6) 1 d D U P A 2
C72 C 0.7320(5) 0.0250(4) 0.14995(17) 0.0540(12) Uani 1 1 d D . . . .
C73A C 0.747(4) 0.039(2) 0.1952(9) 0.045(5) Uani 0.365(6) 1 d D . P B 1
H73A H 0.698861 0.085775 0.210140 0.054 Uiso 0.365(6) 1 calc R U P B 1
C74A C 0.863(3) -0.0395(16) 0.2169(7) 0.052(5) Uani 0.365(6) 1 d D . P B 1
H74A H 0.896913 -0.045226 0.246539 0.063 Uiso 0.365(6) 1 calc R U P B 1
C75A C 0.901(3) -0.0949(17) 0.1860(8) 0.062(6) Uani 0.365(6) 1 d D . P B 1
H75A H 0.958844 -0.150871 0.193089 0.075 Uiso 0.365(6) 1 calc R U P B 1
S6A S 0.8483(18) -0.0626(13) 0.1405(5) 0.092(4) Uani 0.365(6) 1 d D . P B 1
C73B C 0.826(3) -0.053(2) 0.1488(8) 0.067(4) Uani 0.635(6) 1 d D U P B 2
H73B H 0.843028 -0.088881 0.124767 0.080 Uiso 0.635(6) 1 calc R U P B 2
C74B C 0.897(2) -0.0681(11) 0.1966(6) 0.083(5) Uani 0.635(6) 1 d D U P B 2
H74B H 0.970061 -0.113051 0.204854 0.099 Uiso 0.635(6) 1 calc R U P B 2
C75B C 0.842(2) -0.0099(11) 0.2235(6) 0.072(4) Uani 0.635(6) 1 d D U P B 2
H75B H 0.867002 -0.012929 0.254085 0.087 Uiso 0.635(6) 1 calc R U P B 2
S6B S 0.7351(7) 0.0615(4) 0.20179(15) 0.0647(13) Uani 0.635(6) 1 d D U P B 2
C47 C 0.5358(4) 0.3934(3) 0.20205(17) 0.0471(11) Uani 1 1 d D U . . .
C48A C 0.5685(18) 0.3151(10) 0.1822(7) 0.061(3) Uani 0.732(6) 1 d D U P C 1
H48A H 0.514413 0.267713 0.183446 0.074 Uiso 0.732(6) 1 calc R U P C 1
C49A C 0.689(2) 0.3101(19) 0.1598(14) 0.068(4) Uani 0.732(6) 1 d D U P C 1
H49A H 0.725377 0.258698 0.145640 0.082 Uiso 0.732(6) 1 calc R U P C 1
C50A C 0.7484(13) 0.3883(11) 0.1609(6) 0.063(3) Uani 0.732(6) 1 d D U P C 1
H50A H 0.828600 0.398432 0.146950 0.076 Uiso 0.732(6) 1 calc R U P C 1
S4A S 0.6549(3) 0.4668(2) 0.19171(18) 0.0668(9) Uani 0.732(6) 1 d D U P C 1
C48B C 0.637(3) 0.442(2) 0.1925(15) 0.056(6) Uani 0.268(6) 1 d D U P C 2
H48B H 0.638880 0.503143 0.198579 0.068 Uiso 0.268(6) 1 calc R U P C 2
C49B C 0.739(4) 0.389(3) 0.1724(18) 0.072(7) Uani 0.268(6) 1 d D U P C 2
H49B H 0.822522 0.407367 0.167270 0.086 Uiso 0.268(6) 1 calc R U P C 2
C50B C 0.705(5) 0.307(5) 0.161(4) 0.061(7) Uani 0.268(6) 1 d D U P C 2
H50B H 0.756945 0.266303 0.144078 0.073 Uiso 0.268(6) 1 calc R U P C 2
S4B S 0.5472(12) 0.2900(7) 0.1821(5) 0.055(2) Uani 0.268(6) 1 d D U P C 2
C37 C 0.1140(4) 0.7644(3) 0.30792(15) 0.0391(9) Uani 1 1 d D U . . .
C38A C 0.0131(16) 0.7997(14) 0.3350(9) 0.054(4) Uani 0.779(6) 1 d D U P D 1
H38A H -0.052438 0.766128 0.348671 0.064 Uiso 0.779(6) 1 calc R U P D 1
C39A C 0.0257(13) 0.8977(9) 0.3386(8) 0.061(3) Uani 0.779(6) 1 d D U P D 1
H39A H -0.030851 0.934902 0.355970 0.073 Uiso 0.779(6) 1 calc R U P D 1
C40A C 0.1297(8) 0.9298(6) 0.3138(4) 0.066(3) Uani 0.779(6) 1 d D U P D 1
H40A H 0.149623 0.991608 0.311202 0.080 Uiso 0.779(6) 1 calc R U P D 1
S2A S 0.2167(2) 0.84325(17) 0.28875(10) 0.0705(9) Uani 0.779(6) 1 d D U P D 1
C38B C 0.225(2) 0.8137(15) 0.3094(9) 0.042(5) Uani 0.221(6) 1 d D U P D 2
H38B H 0.312306 0.793309 0.302996 0.050 Uiso 0.221(6) 1 calc R U P D 2
C39B C 0.167(3) 0.9053(17) 0.3236(15) 0.061(6) Uani 0.221(6) 1 d D U P D 2
H39B H 0.217942 0.954188 0.324346 0.074 Uiso 0.221(6) 1 calc R U P D 2
C40B C 0.038(4) 0.915(3) 0.335(3) 0.055(7) Uani 0.221(6) 1 d D U P D 2
H40B H -0.011099 0.969393 0.343128 0.067 Uiso 0.221(6) 1 calc R U P D 2
S2B S -0.0165(17) 0.8110(14) 0.3336(10) 0.057(3) Uani 0.221(6) 1 d D U P D 2
C16 C 0.7396(4) 0.9117(3) 0.46260(15) 0.0391(10) Uani 1 1 d . . . . .
C17 C 0.7690(5) 0.9802(3) 0.49252(18) 0.0530(12) Uani 1 1 d . . . . .
C18A C 0.868(3) 0.9632(17) 0.5247(9) 0.093(6) Uani 0.833(7) 1 d D U P E 1
H18A H 0.928248 0.908460 0.529264 0.112 Uiso 0.833(7) 1 calc R U P E 1
C19A C 0.8646(10) 1.0428(9) 0.5509(4) 0.099(3) Uani 0.833(7) 1 d D U P E 1
H19A H 0.922362 1.045256 0.574727 0.119 Uiso 0.833(7) 1 calc R U P E 1
C20A C 0.7686(12) 1.1104(8) 0.5361(4) 0.102(3) Uani 0.833(7) 1 d D U P E 1
H20A H 0.754341 1.167883 0.547631 0.122 Uiso 0.833(7) 1 calc R U P E 1
S1A S 0.6735(3) 1.08405(16) 0.49425(10) 0.0910(10) Uani 0.833(7) 1 d D U P E 1
C18B C 0.719(3) 1.088(3) 0.4800(11) 0.043(8) Uiso 0.167(7) 1 d D U P E 2
H18B H 0.700210 1.124200 0.451205 0.052 Uiso 0.167(7) 1 calc R U P E 2
C19B C 0.710(4) 1.118(3) 0.5262(14) 0.089(10) Uiso 0.167(7) 1 d D U P E 2
H19B H 0.645905 1.162635 0.536313 0.107 Uiso 0.167(7) 1 calc R U P E 2
C20B C 0.812(6) 1.070(3) 0.5506(17) 0.096(11) Uiso 0.167(7) 1 d D U P E 2
H20B H 0.846406 1.091178 0.575846 0.116 Uiso 0.167(7) 1 calc R U P E 2
S1B S 0.876(3) 0.967(2) 0.5321(14) 0.091(7) Uani 0.167(7) 1 d D U P E 2
OW1 O 0.8840(10) -0.0181(6) 0.0225(4) 0.264(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.333(5) . ?
C1 C2 1.380(6) . ?
C2 C3 1.367(7) . ?
C3 C4 1.372(7) . ?
C4 C5 1.394(5) . ?
C5 N1 1.341(5) . ?
C5 C6 1.478(6) . ?
C6 N2 1.351(5) . ?
C6 C7 1.384(5) . ?
C7 C8 1.377(6) . ?
C8 C9 1.369(6) . ?
C9 C10 1.388(5) . ?
C10 N2 1.352(5) . ?
C10 C11 1.475(5) . ?
C11 N3 1.351(5) . ?
C11 C12 1.390(5) . ?
C12 C13 1.362(6) . ?
C13 C14 1.368(7) . ?
C14 C15 1.363(6) . ?
C15 N3 1.337(5) . ?
C21 N4 1.342(5) . ?
C21 C22 1.365(6) . ?
C22 C23 1.362(7) . ?
C23 C24 1.371(7) . ?
C24 C25 1.372(6) . ?
C25 N4 1.346(5) . ?
C25 C26 1.477(6) . ?
C26 N5 1.351(5) . ?
C26 C27 1.384(6) . ?
C27 C28 1.364(7) . ?
C28 C29 1.362(7) . ?
C29 C30 1.385(6) . ?
C30 N5 1.347(5) . ?
C30 C31 1.474(6) . ?
C31 N6 1.338(5) . ?
C31 C32 1.384(6) . ?
C32 C33 1.380(7) . ?
C33 C34 1.358(7) . ?
C34 C35 1.378(6) . ?
C35 N6 1.331(6) . ?
C36 O10 1.258(5) . ?
C36 O11 1.263(5) . ?
C36 C37 1.461(6) . ?
C36 U3 2.835(4) . ?
C41 O12 1.249(5) . ?
C41 O13 1.276(5) . ?
C41 C42 1.467(6) . ?
C41 U3 2.851(4) . ?
C46 O14 1.262(5) . ?
C46 O15 1.270(5) . ?
C46 C47 1.450(6) . ?
C46 U3 2.828(5) . ?
C51 N7 1.342(6) . ?
C51 C52 1.373(7) . ?
C52 C53 1.358(9) . ?
C53 C54 1.373(9) . ?
C54 C55 1.385(7) . ?
C55 N7 1.339(6) . ?
C55 C56 1.476(8) . ?
C56 N8 1.335(7) . ?
C56 C57 1.401(7) . ?
C57 C58 1.378(11) . ?
C58 C59 1.351(11) . ?
C59 C60 1.394(9) . ?
C60 N8 1.355(7) . ?
C60 C61 1.460(9) . ?
C61 N9 1.339(8) . ?
C61 C62 1.415(9) . ?
C62 C63 1.361(14) . ?
C63 C64 1.347(14) . ?
C64 C65 1.390(10) . ?
C65 N9 1.338(8) . ?
C66 O17 1.266(6) . ?
C66 O16 1.271(6) . ?
C66 C67 1.482(7) . ?
C66 Pr1 2.882(5) . ?
C71 O18 1.254(6) . ?
C71 O19 1.254(6) . ?
C71 C72 1.490(7) . ?
C71 Pr1 2.897(5) . ?
C76 O20 1.238(5) . ?
C76 O21 1.246(5) 2_655 ?
C76 C77B 1.48(2) . ?
C76 C77A 1.494(12) . ?
C42 C43 1.379(7) . ?
C42 S3 1.698(5) . ?
S3 C45 1.697(8) . ?
C45 C44 1.328(10) . ?
C44 C43 1.378(7) . ?
C67 C68 1.418(7) . ?
C67 S5 1.682(6) . ?
S5 C70 1.659(6) . ?
C70 C69 1.315(9) . ?
C69 C68 1.456(8) . ?
N1 U1 2.578(3) . ?
N2 U1 2.628(3) . ?
N3 U1 2.598(3) . ?
N4 U2 2.566(3) . ?
N5 U2 2.607(3) . ?
N6 U2 2.615(3) . ?
N7 Pr1 2.672(4) . ?
N8 Pr1 2.695(4) . ?
N9 Pr1 2.635(5) . ?
O1 U1 1.770(3) . ?
O2 U1 1.788(3) . ?
O3 C16 1.263(5) . ?
O3 U1 2.397(3) . ?
O4 C16 1.253(5) . ?
O4 U2 2.420(3) . ?
O5 U1 2.091(3) . ?
O5 U2 2.121(3) . ?
O6 U2 1.773(3) . ?
O7 U2 1.768(3) . ?
O8 U3 1.762(3) . ?
O9 U3 1.755(3) . ?
O10 U3 2.445(3) . ?
O11 U3 2.484(3) . ?
O12 U3 2.479(3) . ?
O13 U3 2.483(3) . ?
O14 U3 2.453(3) . ?
O15 U3 2.453(3) . ?
O16 Pr1 2.547(3) . ?
O17 Pr1 2.521(4) . ?
O18 Pr1 2.551(3) . ?
O19 Pr1 2.541(4) . ?
O20 Pr1 2.373(3) . ?
O21 Pr1 2.415(3) . ?
U1 U2 3.9781(2) . ?
C77A C78A 1.34(3) . ?
C77A S7A 1.70(2) . ?
C78A C79A 1.40(2) . ?
C79A C80A 1.349(12) . ?
C80A S7A 1.720(12) . ?
C77B C78B 1.35(4) . ?
C77B S7B 1.70(4) . ?
C78B C79B 1.39(3) . ?
C79B C80B 1.345(17) . ?
C80B S7B 1.736(18) . ?
C72 C73B 1.382(19) . ?
C72 C73A 1.38(2) . ?
C72 S6A 1.665(10) . ?
C72 S6B 1.677(6) . ?
C73A C74A 1.60(3) . ?
C74A C75A 1.311(16) . ?
C74A S6A 2.314(18) . ?
C75A S6A 1.435(19) . ?
C73B C74B 1.56(3) . ?
C74B C75B 1.300(13) . ?
C75B S6B 1.476(14) . ?
C47 C48B 1.325(19) . ?
C47 C48A 1.341(14) . ?
C47 S4B 1.663(9) . ?
C47 S4A 1.713(5) . ?
C48A C49A 1.388(18) . ?
C49A C50A 1.351(12) . ?
C50A S4A 1.726(11) . ?
C48B C49B 1.38(3) . ?
C49B C50B 1.360(18) . ?
C50B S4B 1.75(2) . ?
C37 C38A 1.377(15) . ?
C37 C38B 1.420(19) . ?
C37 S2B 1.634(12) . ?
C37 S2A 1.678(4) . ?
C38A C39A 1.451(18) . ?
C39A C40A 1.370(12) . ?
C40A S2A 1.681(9) . ?
C38B C39B 1.48(2) . ?
C39B C40B 1.356(19) . ?
C40B S2B 1.67(2) . ?
C16 C17 1.472(6) . ?
C17 C18A 1.36(2) . ?
C17 C18B 1.56(4) . ?
C17 S1B 1.58(3) . ?
C17 S1A 1.678(6) . ?
C18A C19A 1.47(2) . ?
C19A C20A 1.317(14) . ?
C20A S1A 1.694(10) . ?
C18B C19B 1.47(3) . ?
C19B C20B 1.33(2) . ?
C20B S1B 1.70(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
N1 C1 C2 123.6(4) . . ?
C3 C2 C1 117.8(4) . . ?
C2 C3 C4 119.8(4) . . ?
C3 C4 C5 119.4(4) . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 117.2(3) . . ?
C4 C5 C6 121.8(4) . . ?
N2 C6 C7 121.8(4) . . ?
N2 C6 C5 116.4(3) . . ?
C7 C6 C5 121.8(4) . . ?
C8 C7 C6 119.4(4) . . ?
C9 C8 C7 118.9(4) . . ?
C8 C9 C10 120.0(4) . . ?
N2 C10 C9 121.3(4) . . ?
N2 C10 C11 117.2(3) . . ?
C9 C10 C11 121.5(4) . . ?
N3 C11 C12 120.8(4) . . ?
N3 C11 C10 116.2(3) . . ?
C12 C11 C10 123.0(4) . . ?
C13 C12 C11 119.6(4) . . ?
C12 C13 C14 119.3(4) . . ?
C15 C14 C13 119.1(4) . . ?
N3 C15 C14 122.8(5) . . ?
N4 C21 C22 123.6(4) . . ?
C23 C22 C21 117.9(5) . . ?
C22 C23 C24 119.7(5) . . ?
C23 C24 C25 119.9(5) . . ?
N4 C25 C24 120.9(4) . . ?
N4 C25 C26 116.8(4) . . ?
C24 C25 C26 122.3(4) . . ?
N5 C26 C27 120.6(4) . . ?
N5 C26 C25 118.3(4) . . ?
C27 C26 C25 121.1(4) . . ?
C28 C27 C26 119.7(5) . . ?
C29 C28 C27 119.8(5) . . ?
C28 C29 C30 119.3(5) . . ?
N5 C30 C29 121.1(4) . . ?
N5 C30 C31 117.7(4) . . ?
C29 C30 C31 121.2(4) . . ?
N6 C31 C32 121.1(4) . . ?
N6 C31 C30 117.0(4) . . ?
C32 C31 C30 121.9(4) . . ?
C33 C32 C31 119.6(4) . . ?
C34 C33 C32 119.3(4) . . ?
C33 C34 C35 118.1(5) . . ?
N6 C35 C34 123.7(5) . . ?
O10 C36 O11 120.3(4) . . ?
O10 C36 C37 119.6(4) . . ?
O11 C36 C37 120.1(4) . . ?
O10 C36 U3 59.3(2) . . ?
O11 C36 U3 61.1(2) . . ?
C37 C36 U3 178.0(3) . . ?
O12 C41 O13 120.4(4) . . ?
O12 C41 C42 120.0(4) . . ?
O13 C41 C42 119.6(4) . . ?
O12 C41 U3 60.2(2) . . ?
O13 C41 U3 60.4(2) . . ?
C42 C41 U3 174.5(3) . . ?
O14 C46 O15 119.7(4) . . ?
O14 C46 C47 120.6(4) . . ?
O15 C46 C47 119.7(4) . . ?
O14 C46 U3 60.0(2) . . ?
O15 C46 U3 60.0(2) . . ?
C47 C46 U3 173.3(3) . . ?
N7 C51 C52 122.8(5) . . ?
C53 C52 C51 118.9(6) . . ?
C52 C53 C54 119.5(6) . . ?
C53 C54 C55 119.0(6) . . ?
N7 C55 C54 121.8(6) . . ?
N7 C55 C56 116.3(4) . . ?
C54 C55 C56 122.0(5) . . ?
N8 C56 C57 121.7(6) . . ?
N8 C56 C55 117.4(4) . . ?
C57 C56 C55 120.9(6) . . ?
C58 C57 C56 117.6(7) . . ?
C59 C58 C57 121.4(7) . . ?
C58 C59 C60 118.7(7) . . ?
N8 C60 C59 121.1(7) . . ?
N8 C60 C61 116.7(5) . . ?
C59 C60 C61 122.2(6) . . ?
N9 C61 C62 120.2(8) . . ?
N9 C61 C60 118.3(5) . . ?
C62 C61 C60 121.4(7) . . ?
C63 C62 C61 118.3(9) . . ?
C64 C63 C62 121.8(9) . . ?
C63 C64 C65 117.6(9) . . ?
N9 C65 C64 122.5(8) . . ?
O17 C66 O16 122.8(5) . . ?
O17 C66 C67 119.7(5) . . ?
O16 C66 C67 117.5(5) . . ?
O17 C66 Pr1 60.9(3) . . ?
O16 C66 Pr1 62.0(3) . . ?
C67 C66 Pr1 174.7(4) . . ?
O18 C71 O19 122.6(5) . . ?
O18 C71 C72 119.1(4) . . ?
O19 C71 C72 118.3(5) . . ?
O18 C71 Pr1 61.6(2) . . ?
O19 C71 Pr1 61.1(3) . . ?
C72 C71 Pr1 178.6(4) . . ?
O20 C76 O21 125.7(4) . 2_655 ?
O20 C76 C77B 120.6(17) . . ?
O21 C76 C77B 113.6(18) 2_655 . ?
O20 C76 C77A 115.7(11) . . ?
O21 C76 C77A 118.5(11) 2_655 . ?
C43 C42 C41 127.4(4) . . ?
C43 C42 S3 111.3(4) . . ?
C41 C42 S3 121.2(4) . . ?
C45 S3 C42 90.5(3) . . ?
C44 C45 S3 113.3(5) . . ?
C45 C44 C43 112.6(6) . . ?
C44 C43 C42 112.2(5) . . ?
C68 C67 C66 128.1(5) . . ?
C68 C67 S5 113.0(4) . . ?
C66 C67 S5 119.0(4) . . ?
C70 S5 C67 92.5(3) . . ?
C69 C70 S5 113.3(5) . . ?
C70 C69 C68 114.7(6) . . ?
C67 C68 C69 106.5(5) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 U1 119.2(3) . . ?
C5 N1 U1 122.2(3) . . ?
C6 N2 C10 118.6(3) . . ?
C6 N2 U1 119.8(2) . . ?
C10 N2 U1 119.9(2) . . ?
C15 N3 C11 118.3(4) . . ?
C15 N3 U1 119.3(3) . . ?
C11 N3 U1 122.3(3) . . ?
C21 N4 C25 118.0(4) . . ?
C21 N4 U2 120.1(3) . . ?
C25 N4 U2 121.8(3) . . ?
C30 N5 C26 119.4(3) . . ?
C30 N5 U2 121.1(3) . . ?
C26 N5 U2 119.4(3) . . ?
C35 N6 C31 118.2(4) . . ?
C35 N6 U2 120.2(3) . . ?
C31 N6 U2 121.5(3) . . ?
C55 N7 C51 117.8(5) . . ?
C55 N7 Pr1 121.1(3) . . ?
C51 N7 Pr1 119.6(3) . . ?
C56 N8 C60 119.4(5) . . ?
C56 N8 Pr1 120.2(3) . . ?
C60 N8 Pr1 118.8(4) . . ?
C65 N9 C61 119.5(6) . . ?
C65 N9 Pr1 118.6(4) . . ?
C61 N9 Pr1 121.8(4) . . ?
C16 O3 U1 126.5(3) . . ?
C16 O4 U2 133.6(3) . . ?
U1 O5 U2 141.65(14) . . ?
C36 O10 U3 94.5(3) . . ?
C36 O11 U3 92.5(3) . . ?
C41 O12 U3 93.9(3) . . ?
C41 O13 U3 93.0(3) . . ?
C46 O14 U3 93.6(3) . . ?
C46 O15 U3 93.4(3) . . ?
C66 O16 Pr1 91.8(3) . . ?
C66 O17 Pr1 93.1(3) . . ?
C71 O18 Pr1 92.8(3) . . ?
C71 O19 Pr1 93.3(3) . . ?
C76 O20 Pr1 176.9(3) . . ?
C76 O21 Pr1 137.7(3) 2_655 . ?
O20 Pr1 O21 93.69(11) . . ?
O20 Pr1 O17 79.13(13) . . ?
O21 Pr1 O17 78.74(13) . . ?
O20 Pr1 O19 78.65(12) . . ?
O21 Pr1 O19 75.11(13) . . ?
O17 Pr1 O19 144.22(13) . . ?
O20 Pr1 O16 80.05(11) . . ?
O21 Pr1 O16 130.83(12) . . ?
O17 Pr1 O16 52.13(11) . . ?
O19 Pr1 O16 147.38(12) . . ?
O20 Pr1 O18 129.16(11) . . ?
O21 Pr1 O18 82.21(12) . . ?
O17 Pr1 O18 146.92(12) . . ?
O19 Pr1 O18 51.20(11) . . ?
O16 Pr1 O18 138.06(11) . . ?
O20 Pr1 N9 79.99(13) . . ?
O21 Pr1 N9 148.76(15) . . ?
O17 Pr1 N9 128.86(13) . . ?
O19 Pr1 N9 73.65(15) . . ?
O16 Pr1 N9 78.55(13) . . ?
O18 Pr1 N9 78.56(13) . . ?
O20 Pr1 N7 149.40(12) . . ?
O21 Pr1 N7 77.28(12) . . ?
O17 Pr1 N7 70.47(12) . . ?
O19 Pr1 N7 125.36(12) . . ?
O16 Pr1 N7 84.04(11) . . ?
O18 Pr1 N7 79.13(11) . . ?
N9 Pr1 N7 122.16(14) . . ?
O20 Pr1 N8 132.81(12) . . ?
O21 Pr1 N8 133.40(12) . . ?
O17 Pr1 N8 103.92(13) . . ?
O19 Pr1 N8 111.76(12) . . ?
O16 Pr1 N8 67.35(11) . . ?
O18 Pr1 N8 70.87(11) . . ?
N9 Pr1 N8 61.30(15) . . ?
N7 Pr1 N8 61.05(13) . . ?
O20 Pr1 C66 77.45(13) . . ?
O21 Pr1 C66 104.74(15) . . ?
O17 Pr1 C66 26.01(13) . . ?
O19 Pr1 C66 156.04(13) . . ?
O16 Pr1 C66 26.15(13) . . ?
O18 Pr1 C66 152.63(13) . . ?
N9 Pr1 C66 103.64(16) . . ?
N7 Pr1 C66 76.78(13) . . ?
N8 Pr1 C66 86.10(14) . . ?
O20 Pr1 C71 104.00(13) . . ?
O21 Pr1 C71 77.07(13) . . ?
O17 Pr1 C71 155.75(13) . . ?
O19 Pr1 C71 25.60(12) . . ?
O16 Pr1 C71 151.93(12) . . ?
O18 Pr1 C71 25.60(12) . . ?
N9 Pr1 C71 74.94(14) . . ?
N7 Pr1 C71 102.34(13) . . ?
N8 Pr1 C71 91.59(13) . . ?
C66 Pr1 C71 177.67(15) . . ?
O1 U1 O2 174.01(13) . . ?
O1 U1 O5 90.17(13) . . ?
O2 U1 O5 95.70(12) . . ?
O1 U1 O3 96.68(12) . . ?
O2 U1 O3 85.37(11) . . ?
O5 U1 O3 81.64(10) . . ?
O1 U1 N1 91.97(12) . . ?
O2 U1 N1 87.84(11) . . ?
O5 U1 N1 80.56(11) . . ?
O3 U1 N1 160.20(10) . . ?
O1 U1 N3 81.69(13) . . ?
O2 U1 N3 93.44(12) . . ?
O5 U1 N3 154.36(11) . . ?
O3 U1 N3 75.29(10) . . ?
N1 U1 N3 123.76(11) . . ?
O1 U1 N2 92.63(11) . . ?
O2 U1 N2 81.98(11) . . ?
O5 U1 N2 142.94(10) . . ?
O3 U1 N2 134.48(10) . . ?
N1 U1 N2 62.43(10) . . ?
N3 U1 N2 62.15(10) . . ?
O1 U1 U2 104.38(10) . . ?
O2 U1 U2 81.60(9) . . ?
O5 U1 U2 19.32(8) . . ?
O3 U1 U2 67.46(7) . . ?
N1 U1 U2 93.16(7) . . ?
N3 U1 U2 142.67(8) . . ?
N2 U1 U2 150.97(7) . . ?
O7 U2 O6 174.04(14) . . ?
O7 U2 O5 89.26(13) . . ?
O6 U2 O5 96.44(13) . . ?
O7 U2 O4 99.17(14) . . ?
O6 U2 O4 83.48(14) . . ?
O5 U2 O4 81.10(10) . . ?
O7 U2 N4 95.85(13) . . ?
O6 U2 N4 83.58(13) . . ?
O5 U2 N4 79.03(11) . . ?
O4 U2 N4 154.84(11) . . ?
O7 U2 N5 88.32(12) . . ?
O6 U2 N5 86.12(12) . . ?
O5 U2 N5 142.03(11) . . ?
O4 U2 N5 136.63(10) . . ?
N4 U2 N5 63.56(11) . . ?
O7 U2 N6 84.91(13) . . ?
O6 U2 N6 90.61(13) . . ?
O5 U2 N6 154.69(11) . . ?
O4 U2 N6 75.59(11) . . ?
N4 U2 N6 126.03(11) . . ?
N5 U2 N6 62.52(11) . . ?
O7 U2 U1 87.49(10) . . ?
O6 U2 U1 98.47(10) . . ?
O5 U2 U1 19.04(8) . . ?
O4 U2 U1 62.77(7) . . ?
N4 U2 U1 98.06(8) . . ?
N5 U2 U1 160.60(7) . . ?
N6 U2 U1 135.76(8) . . ?
O9 U3 O8 179.19(16) . . ?
O9 U3 O10 88.83(15) . . ?
O8 U3 O10 91.58(13) . . ?
O9 U3 O15 89.58(15) . . ?
O8 U3 O15 89.93(14) . . ?
O10 U3 O15 67.66(11) . . ?
O9 U3 O14 87.67(15) . . ?
O8 U3 O14 91.52(13) . . ?
O10 U3 O14 120.56(11) . . ?
O15 U3 O14 53.00(11) . . ?
O9 U3 O12 88.04(14) . . ?
O8 U3 O12 92.37(13) . . ?
O10 U3 O12 119.64(11) . . ?
O15 U3 O12 172.25(11) . . ?
O14 U3 O12 119.50(10) . . ?
O9 U3 O13 91.60(14) . . ?
O8 U3 O13 88.09(13) . . ?
O10 U3 O13 171.98(11) . . ?
O15 U3 O13 120.35(11) . . ?
O14 U3 O13 67.46(11) . . ?
O12 U3 O13 52.39(10) . . ?
O9 U3 O11 94.58(14) . . ?
O8 U3 O11 86.22(13) . . ?
O10 U3 O11 52.69(10) . . ?
O15 U3 O11 120.01(10) . . ?
O14 U3 O11 172.72(10) . . ?
O12 U3 O11 67.55(10) . . ?
O13 U3 O11 119.30(10) . . ?
O9 U3 C46 86.95(16) . . ?
O8 U3 C46 92.33(14) . . ?
O10 U3 C46 94.11(13) . . ?
O15 U3 C46 26.63(12) . . ?
O14 U3 C46 26.45(12) . . ?
O12 U3 C46 145.76(12) . . ?
O13 U3 C46 93.91(13) . . ?
O11 U3 C46 146.64(12) . . ?
O9 U3 C36 91.51(15) . . ?
O8 U3 C36 89.16(13) . . ?
O10 U3 C36 26.26(11) . . ?
O15 U3 C36 93.80(12) . . ?
O14 U3 C36 146.78(12) . . ?
O12 U3 C36 93.63(12) . . ?
O13 U3 C36 145.72(12) . . ?
O11 U3 C36 26.43(11) . . ?
C46 U3 C36 120.34(14) . . ?
O9 U3 C41 91.00(15) . . ?
O8 U3 C41 89.06(13) . . ?
O10 U3 C41 145.46(13) . . ?
O15 U3 C41 146.89(12) . . ?
O14 U3 C41 93.94(12) . . ?
O12 U3 C41 25.91(11) . . ?
O13 U3 C41 26.54(11) . . ?
O11 U3 C41 92.94(12) . . ?
C46 U3 C41 120.38(14) . . ?
C36 U3 C41 119.28(14) . . ?
C78A C77A C76 127(2) . . ?
C78A C77A S7A 111.2(11) . . ?
C76 C77A S7A 121.0(16) . . ?
C77A C78A C79A 114(2) . . ?
C80A C79A C78A 111.8(17) . . ?
C79A C80A S7A 111.6(13) . . ?
C77A S7A C80A 91.4(9) . . ?
C78B C77B C76 127(3) . . ?
C78B C77B S7B 111.4(14) . . ?
C76 C77B S7B 121(3) . . ?
C77B C78B C79B 114(3) . . ?
C80B C79B C78B 111(2) . . ?
C79B C80B S7B 112(2) . . ?
C77B S7B C80B 90.5(15) . . ?
C73B C72 C71 127.8(11) . . ?
C73A C72 C71 132.2(12) . . ?
C73A C72 S6A 106.7(10) . . ?
C71 C72 S6A 121.1(6) . . ?
C73B C72 S6B 109.5(10) . . ?
C71 C72 S6B 122.7(4) . . ?
C72 C73A C74A 106.4(14) . . ?
C75A C74A C73A 108.9(19) . . ?
C75A C74A S6A 34.3(11) . . ?
C73A C74A S6A 75.1(10) . . ?
C74A C75A S6A 114.8(18) . . ?
C75A S6A C72 102.1(10) . . ?
C75A S6A C74A 30.9(8) . . ?
C72 S6A C74A 71.8(7) . . ?
C72 C73B C74B 104.9(14) . . ?
C75B C74B C73B 111.4(14) . . ?
C74B C75B S6B 115.1(14) . . ?
C75B S6B C72 98.9(6) . . ?
C48B C47 C46 127.2(13) . . ?
C48A C47 C46 129.1(7) . . ?
C48B C47 S4B 115.6(12) . . ?
C46 C47 S4B 117.2(5) . . ?
C48A C47 S4A 110.3(7) . . ?
C46 C47 S4A 120.7(4) . . ?
C47 C48A C49A 114.9(12) . . ?
C50A C49A C48A 112.4(13) . . ?
C49A C50A S4A 110.8(10) . . ?
C47 S4A C50A 91.7(5) . . ?
C47 C48B C49B 111.5(19) . . ?
C50B C49B C48B 113(3) . . ?
C49B C50B S4B 110(2) . . ?
C47 S4B C50B 89.3(13) . . ?
C38A C37 C36 125.7(9) . . ?
C38B C37 C36 118.6(10) . . ?
C38B C37 S2B 113.9(11) . . ?
C36 C37 S2B 125.5(8) . . ?
C38A C37 S2A 113.6(9) . . ?
C36 C37 S2A 120.7(3) . . ?
C37 C38A C39A 109.0(14) . . ?
C40A C39A C38A 113.0(11) . . ?
C39A C40A S2A 111.4(8) . . ?
C37 S2A C40A 92.9(4) . . ?
C37 C38B C39B 103.4(16) . . ?
C40B C39B C38B 117(2) . . ?
C39B C40B S2B 108(2) . . ?
C37 S2B C40B 95.2(13) . . ?
O4 C16 O3 124.3(4) . . ?
O4 C16 C17 118.3(4) . . ?
O3 C16 C17 117.4(4) . . ?
C18A C17 C16 124.3(11) . . ?
C16 C17 C18B 121.1(13) . . ?
C16 C17 S1B 128.7(13) . . ?
C18B C17 S1B 108.6(16) . . ?
C18A C17 S1A 112.7(11) . . ?
C16 C17 S1A 122.6(4) . . ?
C17 C18A C19A 110.8(15) . . ?
C20A C19A C18A 110.6(11) . . ?
C19A C20A S1A 114.4(7) . . ?
C17 S1A C20A 91.3(5) . . ?
C19B C18B C17 101(2) . . ?
C20B C19B C18B 107(2) . . ?
C19B C20B S1B 115(2) . . ?
C17 S1B C20B 92.0(17) . . ?

_refine_diff_density_max         0.866
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1843703'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H108 Ho2 N18 O44 S14 U6'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         5193.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_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.
;

_cell_length_a                   10.2483(7)
_cell_length_b                   14.4377(9)
_cell_length_c                   29.0278(19)
_cell_angle_alpha                81.977(2)
_cell_angle_beta                 89.1880(10)
_cell_angle_gamma                82.246(2)
_cell_volume                     4214.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.326
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_max          0.381
_exptl_absorpt_coefficient_mu    6.928
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95604
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         28.071
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20403
_reflns_number_gt                16007
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'Superflip (Palatinus L., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+6.1247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20403
_refine_ls_number_parameters     1265
_refine_ls_number_restraints     680
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0883(5) 0.5750(4) 0.38012(16) 0.0414(11) Uani 1 1 d . . . . .
H1 H 0.098555 0.632363 0.362333 0.050 Uiso 1 1 calc R U . . .
C2 C 0.0188(5) 0.5139(4) 0.36109(18) 0.0480(13) Uani 1 1 d . . . . .
H2 H -0.015543 0.529112 0.331098 0.058 Uiso 1 1 calc R U . . .
C3 C 0.0021(5) 0.4307(4) 0.3876(2) 0.0512(14) Uani 1 1 d . . . . .
H3 H -0.044782 0.388170 0.375964 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0555(5) 0.4100(3) 0.43199(18) 0.0430(12) Uani 1 1 d . . . . .
H4 H 0.044854 0.353399 0.450326 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1253(4) 0.4745(3) 0.44907(16) 0.0317(10) Uani 1 1 d . . . . .
C6 C 0.1858(4) 0.4568(3) 0.49606(15) 0.0297(9) Uani 1 1 d . . . . .
C7 C 0.1590(4) 0.3809(3) 0.52852(17) 0.0370(11) Uani 1 1 d . . . . .
H7 H 0.101980 0.340203 0.521088 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2178(5) 0.3671(3) 0.57144(17) 0.0406(11) Uani 1 1 d . . . . .
H8 H 0.201837 0.316576 0.593372 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3004(4) 0.4285(3) 0.58178(16) 0.0375(11) Uani 1 1 d . . . . .
H9 H 0.340980 0.419957 0.610801 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3231(4) 0.5037(3) 0.54851(14) 0.0285(9) Uani 1 1 d . . . . .
C11 C 0.4148(4) 0.5701(3) 0.55753(15) 0.0306(9) Uani 1 1 d . . . . .
C12 C 0.4973(4) 0.5540(3) 0.59640(15) 0.0377(11) Uani 1 1 d . . . . .
H12 H 0.492735 0.502155 0.619004 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5857(5) 0.6161(4) 0.60081(18) 0.0460(12) Uani 1 1 d . . . . .
H13 H 0.641752 0.606195 0.626443 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5908(5) 0.6919(4) 0.5676(2) 0.0535(14) Uani 1 1 d . . . . .
H14 H 0.650191 0.734281 0.570179 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5069(5) 0.7045(4) 0.5305(2) 0.0531(14) Uani 1 1 d . . . . .
H15 H 0.511315 0.755934 0.507635 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2080(5) 0.7336(3) 0.28983(17) 0.0407(11) Uani 1 1 d . . . . .
H21 H 0.251527 0.708268 0.317572 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2350(6) 0.6880(4) 0.2513(2) 0.0572(15) Uani 1 1 d . . . . .
H22 H 0.294724 0.633031 0.252923 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1709(6) 0.7265(4) 0.2109(2) 0.0667(17) Uani 1 1 d . . . . .
H23 H 0.186518 0.697348 0.184357 0.080 Uiso 1 1 calc R U . . .
C24 C 0.0836(6) 0.8077(4) 0.20892(19) 0.0555(14) Uani 1 1 d . . . . .
H24 H 0.039333 0.833404 0.181379 0.067 Uiso 1 1 calc R U . . .
C25 C 0.0623(4) 0.8510(3) 0.24850(16) 0.0363(10) Uani 1 1 d . . . . .
C26 C -0.0230(4) 0.9430(3) 0.24773(15) 0.0344(10) Uani 1 1 d . . . . .
C27 C -0.0823(5) 0.9895(4) 0.20690(17) 0.0476(13) Uani 1 1 d . . . . .
H27 H -0.073597 0.961555 0.179833 0.057 Uiso 1 1 calc R U . . .
C28 C -0.1539(5) 1.0769(4) 0.20648(19) 0.0567(15) Uani 1 1 d . . . . .
H28 H -0.194044 1.108527 0.179146 0.068 Uiso 1 1 calc R U . . .
C29 C -0.1660(5) 1.1174(4) 0.24646(18) 0.0493(13) Uani 1 1 d . . . . .
H29 H -0.213279 1.177082 0.246523 0.059 Uiso 1 1 calc R U . . .
C30 C -0.1070(4) 1.0683(3) 0.28682(16) 0.0360(10) Uani 1 1 d . . . . .
C31 C -0.1221(4) 1.1069(3) 0.33137(16) 0.0349(10) Uani 1 1 d . . . . .
C32 C -0.2003(5) 1.1913(3) 0.33495(19) 0.0519(14) Uani 1 1 d . . . . .
H32 H -0.245879 1.225143 0.309125 0.062 Uiso 1 1 calc R U . . .
C33 C -0.2102(6) 1.2251(4) 0.3775(2) 0.0570(15) Uani 1 1 d . . . . .
H33 H -0.262420 1.281831 0.380344 0.068 Uiso 1 1 calc R U . . .
C34 C -0.1429(6) 1.1748(4) 0.4150(2) 0.0568(15) Uani 1 1 d . . . . .
H34 H -0.147615 1.196320 0.443800 0.068 Uiso 1 1 calc R U . . .
C35 C -0.0677(5) 1.0907(4) 0.40886(18) 0.0521(14) Uani 1 1 d . . . . .
H35 H -0.022805 1.055539 0.434513 0.063 Uiso 1 1 calc R U . . .
C36 C 0.6322(5) 0.6640(3) 0.29187(16) 0.0383(11) Uani 1 1 d . . . . .
C41 C 0.9177(5) 0.4153(3) 0.22539(18) 0.0430(12) Uani 1 1 d . . . . .
C42 C 1.0362(5) 0.3870(3) 0.19932(17) 0.0428(12) Uani 1 1 d . . . . .
C43 C 1.0645(5) 0.3007(3) 0.18079(15) 0.0379(11) Uani 1 1 d . . . . .
H43 H 1.012289 0.252405 0.182685 0.045 Uiso 1 1 calc R U . . .
C44 C 1.1932(6) 0.3034(4) 0.1580(2) 0.0598(15) Uani 1 1 d . . . . .
H44 H 1.233994 0.254454 0.142941 0.072 Uiso 1 1 calc R U . . .
C45 C 1.2468(6) 0.3824(4) 0.1606(2) 0.0659(17) Uani 1 1 d . . . . .
H45 H 1.328220 0.392716 0.147833 0.079 Uiso 1 1 calc R U . . .
C46 C 0.4709(5) 0.3632(3) 0.27808(17) 0.0398(11) Uani 1 1 d . . . . .
C47 C 0.3697(5) 0.3014(3) 0.29001(18) 0.0447(12) Uani 1 1 d . . . . .
C48 C 0.2399(5) 0.3256(4) 0.30050(18) 0.0514(14) Uani 1 1 d . . . . .
H48 H 0.200411 0.387628 0.300122 0.062 Uiso 1 1 calc R U . . .
C49 C 0.1737(7) 0.2479(6) 0.3117(3) 0.086(2) Uani 1 1 d . . . . .
H49 H 0.084864 0.252114 0.319334 0.103 Uiso 1 1 calc R U . . .
C50 C 0.2508(9) 0.1671(5) 0.3105(3) 0.100(3) Uani 1 1 d . . . . .
H50 H 0.222088 0.108383 0.317471 0.120 Uiso 1 1 calc R U . . .
C51 C 0.6455(5) 0.1359(4) 0.09620(19) 0.0523(13) Uani 1 1 d . . . . .
H51 H 0.649286 0.085785 0.079030 0.063 Uiso 1 1 calc R U . . .
C52 C 0.5483(6) 0.1446(5) 0.1298(2) 0.0679(18) Uani 1 1 d . . . . .
H52 H 0.487041 0.102237 0.134495 0.081 Uiso 1 1 calc R U . . .
C53 C 0.5449(6) 0.2175(5) 0.1559(2) 0.074(2) Uani 1 1 d . . . . .
H53 H 0.485119 0.222527 0.180086 0.088 Uiso 1 1 calc R U . . .
C54 C 0.6309(6) 0.2828(4) 0.1457(2) 0.0602(16) Uani 1 1 d . . . . .
H54 H 0.627102 0.334046 0.162090 0.072 Uiso 1 1 calc R U . . .
C55 C 0.7230(5) 0.2719(4) 0.11097(17) 0.0436(12) Uani 1 1 d . . . . .
C56 C 0.8125(5) 0.3424(3) 0.09578(18) 0.0469(13) Uani 1 1 d . . . . .
C57 C 0.7811(7) 0.4363(4) 0.1036(2) 0.0706(18) Uani 1 1 d . . . . .
H57 H 0.705468 0.455406 0.119827 0.085 Uiso 1 1 calc R U . . .
C58 C 0.8648(9) 0.4993(5) 0.0868(3) 0.088(2) Uani 1 1 d . . . . .
H58 H 0.844211 0.562647 0.090233 0.105 Uiso 1 1 calc R U . . .
C59 C 0.9787(8) 0.4693(4) 0.0650(2) 0.076(2) Uani 1 1 d . . . . .
H59 H 1.036879 0.511612 0.054392 0.092 Uiso 1 1 calc R U . . .
C60 C 1.0067(6) 0.3749(4) 0.05870(19) 0.0538(14) Uani 1 1 d . . . . .
C61 C 1.1300(6) 0.3356(4) 0.03819(19) 0.0553(14) Uani 1 1 d . . . . .
C62 C 1.2362(8) 0.3862(6) 0.0296(3) 0.095(3) Uani 1 1 d . . . . .
H62 H 1.228507 0.449034 0.034538 0.114 Uiso 1 1 calc R U . . .
C63 C 1.3508(9) 0.3432(8) 0.0141(3) 0.117(3) Uani 1 1 d . . . . .
H63 H 1.421569 0.377122 0.008009 0.141 Uiso 1 1 calc R U . . .
C64 C 1.3639(7) 0.2516(7) 0.0073(3) 0.096(3) Uani 1 1 d . . . . .
H64 H 1.443277 0.221018 -0.002326 0.115 Uiso 1 1 calc R U . . .
C65 C 1.2548(6) 0.2057(5) 0.0151(2) 0.0660(17) Uani 1 1 d . . . . .
H65 H 1.261372 0.143296 0.009686 0.079 Uiso 1 1 calc R U . . .
C66 C 0.7692(5) 0.2439(4) -0.02805(17) 0.0436(12) Uani 1 1 d . . . . .
C67 C 0.6806(5) 0.2925(3) -0.06695(17) 0.0425(12) Uani 1 1 d . . . . .
C68 C 0.5756(5) 0.2614(4) -0.08760(18) 0.0482(13) Uani 1 1 d . . . . .
H68 H 0.546183 0.203293 -0.078868 0.058 Uiso 1 1 calc R U . . .
C69 C 0.5201(6) 0.3312(4) -0.1239(2) 0.0668(17) Uani 1 1 d . . . . .
H69 H 0.448984 0.323809 -0.141944 0.080 Uiso 1 1 calc R U . . .
C70 C 0.5801(7) 0.4084(5) -0.1295(2) 0.080(2) Uani 1 1 d . . . . .
H70 H 0.554659 0.460559 -0.151630 0.096 Uiso 1 1 calc R U . . .
C71 C 1.1241(5) 0.0685(3) 0.11259(17) 0.0406(11) Uani 1 1 d . . . . .
C76 C 1.0971(5) 0.0757(3) -0.05764(15) 0.0339(10) Uani 1 1 d . . . . .
N1 N 0.1414(3) 0.5564(3) 0.42245(13) 0.0332(8) Uani 1 1 d . . . . .
N2 N 0.2654(3) 0.5182(2) 0.50620(12) 0.0271(8) Uani 1 1 d . . . . .
N3 N 0.4179(4) 0.6459(3) 0.52532(13) 0.0377(9) Uani 1 1 d . . . . .
N4 N 0.1221(4) 0.8125(3) 0.28923(12) 0.0347(8) Uani 1 1 d . . . . .
N5 N -0.0359(3) 0.9810(2) 0.28776(12) 0.0314(8) Uani 1 1 d . . . . .
N6 N -0.0555(4) 1.0567(3) 0.36815(13) 0.0403(9) Uani 1 1 d . . . . .
N7 N 0.7341(4) 0.1965(3) 0.08745(13) 0.0414(10) Uani 1 1 d . . . . .
N8 N 0.9212(4) 0.3136(3) 0.07311(13) 0.0414(9) Uani 1 1 d . . . . .
N9 N 1.1397(4) 0.2462(3) 0.03013(14) 0.0488(11) Uani 1 1 d . . . . .
O1 O 0.4100(3) 0.6439(2) 0.42457(11) 0.0416(8) Uani 1 1 d . . . . .
O2 O 0.1191(3) 0.7112(2) 0.48699(11) 0.0370(7) Uani 1 1 d . . . . .
O3 O 0.3189(3) 0.8330(2) 0.46516(11) 0.0403(8) Uani 1 1 d . . . . .
O4 O 0.1395(4) 0.9297(2) 0.43838(12) 0.0495(9) Uani 1 1 d . . . . .
O5 O 0.1875(3) 0.7597(2) 0.39035(10) 0.0377(7) Uani 1 1 d . . . . .
O6 O 0.2204(3) 0.9475(2) 0.34420(12) 0.0431(8) Uani 1 1 d . . . . .
O7 O -0.0680(3) 0.8459(2) 0.37845(12) 0.0475(8) Uani 1 1 d . . . . .
O8 O 0.7325(3) 0.4365(2) 0.32187(11) 0.0454(8) Uani 1 1 d . . . . .
O9 O 0.6204(4) 0.5240(3) 0.20820(12) 0.0577(10) Uani 1 1 d . . . . .
O10 O 0.5454(3) 0.6099(2) 0.30094(12) 0.0479(9) Uani 1 1 d . . . . .
O11 O 0.7367(4) 0.6368(2) 0.27147(14) 0.0564(10) Uani 1 1 d . . . . .
O12 O 0.9021(3) 0.4947(2) 0.24011(14) 0.0554(10) Uani 1 1 d . . . . .
O13 O 0.8289(3) 0.3618(2) 0.23215(13) 0.0511(9) Uani 1 1 d . . . . .
O14 O 0.5826(3) 0.3308(2) 0.26329(13) 0.0489(9) Uani 1 1 d . . . . .
O15 O 0.4471(3) 0.4488(2) 0.28422(13) 0.0478(9) Uani 1 1 d . . . . .
O16 O 0.8594(4) 0.2870(2) -0.01577(12) 0.0488(9) Uani 1 1 d . . . . .
O17 O 0.7507(4) 0.1630(3) -0.00895(12) 0.0549(9) Uani 1 1 d . . . . .
O18 O 1.0285(3) 0.1276(2) 0.12173(11) 0.0442(8) Uani 1 1 d . . . . .
O19 O 1.1405(4) 0.0463(3) 0.07202(12) 0.0553(10) Uani 1 1 d . . . . .
O20 O 1.0347(4) 0.1042(2) -0.02392(11) 0.0463(8) Uani 1 1 d . . . . .
O21 O 0.8726(3) 0.0086(2) 0.06349(11) 0.0471(9) Uani 1 1 d . . . . .
OW1 O 0.5962(9) 0.0288(5) -0.0318(3) 0.167(3) Uani 1 1 d . . . . .
S3 S 1.15376(16) 0.46080(11) 0.18904(7) 0.0697(5) Uani 1 1 d . . . . .
S4 S 0.4086(2) 0.18184(12) 0.29458(8) 0.0896(6) Uani 1 1 d . . . . .
S5 S 0.70688(18) 0.40170(11) -0.09225(7) 0.0791(5) Uani 1 1 d . . . . .
Ho1 Ho 0.94526(2) 0.15327(2) 0.04153(2) 0.03349(5) Uani 1 1 d . . . . .
U1 U 0.26247(2) 0.68178(2) 0.45311(2) 0.02573(4) Uani 1 1 d . . . . .
U2 U 0.08098(2) 0.89186(2) 0.36322(2) 0.02981(4) Uani 1 1 d . . . . .
U3 U 0.67500(2) 0.48092(2) 0.26503(2) 0.03298(4) Uani 1 1 d . . . . .
C72 C 1.2188(5) 0.0229(4) 0.14955(17) 0.0435(12) Uani 1 1 d . . . . .
C73A C 1.303(2) -0.055(2) 0.1444(10) 0.068(6) Uani 0.720(7) 1 d D U P A 1
H73A H 1.311330 -0.085971 0.118155 0.081 Uiso 0.720(7) 1 calc R U P A 1
C74A C 1.381(2) -0.0841(16) 0.1881(6) 0.084(5) Uani 0.720(7) 1 d D U P A 1
H74A H 1.447400 -0.135262 0.191972 0.101 Uiso 0.720(7) 1 calc R U P A 1
C75A C 1.347(2) -0.0301(12) 0.2212(7) 0.070(4) Uani 0.720(7) 1 d D U P A 1
H75A H 1.383707 -0.040189 0.250890 0.083 Uiso 0.720(7) 1 calc R U P A 1
S6A S 1.2270(5) 0.0600(5) 0.2018(2) 0.0596(14) Uani 0.720(7) 1 d D U P A 1
C73B C 1.212(4) 0.047(3) 0.1947(16) 0.039(8) Uani 0.280(7) 1 d D U P A 2
H73B H 1.146797 0.089135 0.206120 0.047 Uiso 0.280(7) 1 calc R U P A 2
C74B C 1.328(5) -0.005(3) 0.2210(15) 0.060(8) Uani 0.280(7) 1 d D U P A 2
H74B H 1.350822 0.007442 0.250144 0.072 Uiso 0.280(7) 1 calc R U P A 2
C75B C 1.397(4) -0.073(4) 0.1998(11) 0.064(8) Uani 0.280(7) 1 d D U P A 2
H75B H 1.465366 -0.116262 0.213303 0.077 Uiso 0.280(7) 1 calc R U P A 2
S6B S 1.3396(18) -0.0659(15) 0.1441(8) 0.071(4) Uani 0.280(7) 1 d D U P A 2
C77A C 1.129(4) 0.1548(17) -0.0936(9) 0.032(4) Uani 0.547(6) 1 d D U P B 1
C78A C 1.084(3) 0.2401(16) -0.1049(11) 0.052(5) Uani 0.547(6) 1 d D U P B 1
H78A H 1.021777 0.268261 -0.085864 0.062 Uiso 0.547(6) 1 calc R U P B 1
C79A C 1.1239(18) 0.2946(13) -0.1446(7) 0.050(4) Uani 0.547(6) 1 d D U P B 1
H79A H 1.090731 0.356497 -0.156245 0.060 Uiso 0.547(6) 1 calc R U P B 1
C80A C 1.220(2) 0.2385(10) -0.1622(8) 0.050(4) Uani 0.547(6) 1 d D U P B 1
H80A H 1.265740 0.259701 -0.188588 0.060 Uiso 0.547(6) 1 calc R U P B 1
S7A S 1.2560(8) 0.1234(5) -0.1337(3) 0.0560(15) Uani 0.547(6) 1 d D U P B 1
C77B C 1.143(4) 0.1407(17) -0.0983(12) 0.030(5) Uani 0.453(6) 1 d D U P B 2
C78B C 1.225(3) 0.135(2) -0.1306(12) 0.043(5) Uani 0.453(6) 1 d D U P B 2
H78B H 1.271531 0.076069 -0.133206 0.052 Uiso 0.453(6) 1 calc R U P B 2
C79B C 1.249(3) 0.2110(14) -0.1627(10) 0.047(4) Uani 0.453(6) 1 d D U P B 2
H79B H 1.310310 0.212042 -0.186764 0.057 Uiso 0.453(6) 1 calc R U P B 2
C80B C 1.165(2) 0.2819(15) -0.1511(8) 0.048(5) Uani 0.453(6) 1 d D U P B 2
H80B H 1.160784 0.341887 -0.168000 0.058 Uiso 0.453(6) 1 calc R U P B 2
S7B S 1.0622(11) 0.2604(5) -0.1033(4) 0.0506(16) Uani 0.453(6) 1 d D U P B 2
C37 C 0.6117(5) 0.7589(3) 0.30587(16) 0.0381(11) Uani 1 1 d . . . . .
C38A C 0.513(2) 0.7980(17) 0.3339(11) 0.055(5) Uani 0.788(6) 1 d D U P C 1
H38A H 0.447352 0.765343 0.347703 0.066 Uiso 0.788(6) 1 calc R U P C 1
C39A C 0.5243(10) 0.8911(8) 0.3392(4) 0.051(3) Uani 0.788(6) 1 d D U P C 1
H39A H 0.465508 0.928320 0.355907 0.061 Uiso 0.788(6) 1 calc R U P C 1
C40A C 0.6301(11) 0.9201(7) 0.3171(4) 0.067(3) Uani 0.788(6) 1 d D U P C 1
H40A H 0.655265 0.979328 0.318185 0.081 Uiso 0.788(6) 1 calc R U P C 1
S2A S 0.7153(3) 0.83733(18) 0.28663(11) 0.0672(10) Uani 0.788(6) 1 d D U P C 1
C38B C 0.728(3) 0.8131(18) 0.3074(9) 0.027(5) Uani 0.212(6) 1 d D U P C 2
H38B H 0.817154 0.791163 0.309191 0.033 Uiso 0.212(6) 1 calc R U P C 2
C39B C 0.662(3) 0.906(2) 0.3053(15) 0.052(8) Uani 0.212(6) 1 d D U P C 2
H39B H 0.692455 0.960107 0.289878 0.063 Uiso 0.212(6) 1 calc R U P C 2
C40B C 0.549(3) 0.905(2) 0.3288(18) 0.041(7) Uani 0.212(6) 1 d D U P C 2
H40B H 0.509517 0.956234 0.342562 0.050 Uiso 0.212(6) 1 calc R U P C 2
S2B S 0.484(2) 0.8013(17) 0.3313(13) 0.056(4) Uani 0.212(6) 1 d D U P C 2
C16 C 0.2414(5) 0.9094(3) 0.46296(16) 0.0356(10) Uani 1 1 d . . . D 2
C17A C 0.2756(10) 0.9751(6) 0.4933(4) 0.046(2) Uani 0.842(7) 1 d D U P E 1
C18A C 0.370(2) 0.9587(16) 0.5256(7) 0.084(5) Uani 0.842(7) 1 d D U P E 1
H18A H 0.429414 0.903760 0.530573 0.101 Uiso 0.842(7) 1 calc R U P E 1
C19A C 0.3677(14) 1.0374(9) 0.5523(5) 0.102(4) Uani 0.842(7) 1 d D U P E 1
H19A H 0.427482 1.039310 0.575858 0.123 Uiso 0.842(7) 1 calc R U P E 1
C20A C 0.2717(17) 1.1051(10) 0.5392(4) 0.106(4) Uani 0.842(7) 1 d D U P E 1
H20A H 0.255312 1.160037 0.552806 0.127 Uiso 0.842(7) 1 calc R U P E 1
S1A S 0.1803(3) 1.08262(19) 0.49482(11) 0.0891(11) Uani 0.842(7) 1 d D U P E 1
C17B C 0.253(6) 0.990(3) 0.495(2) 0.060(10) Uani 0.158(7) 1 d D U P D 2
C18B C 0.229(5) 1.083(3) 0.4813(15) 0.063(9) Uani 0.158(7) 1 d D U P D 2
H18B H 0.200216 1.112954 0.452055 0.076 Uiso 0.158(7) 1 calc R U P E 2
C19B C 0.256(7) 1.129(3) 0.5216(19) 0.082(10) Uani 0.158(7) 1 d D U P D 2
H19B H 0.217149 1.188930 0.526223 0.098 Uiso 0.158(7) 1 calc R U P E 2
C20B C 0.341(8) 1.075(3) 0.551(2) 0.074(11) Uani 0.158(7) 1 d D U P D 2
H20B H 0.376408 1.094532 0.576292 0.089 Uiso 0.158(7) 1 calc R U P E 2
S1B S 0.380(3) 0.965(2) 0.5354(11) 0.082(7) Uani 0.158(7) 1 d D U P D 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
C1 N1 1.329(6) . ?
C1 C2 1.381(6) . ?
C2 C3 1.363(7) . ?
C3 C4 1.385(7) . ?
C4 C5 1.394(6) . ?
C5 N1 1.347(5) . ?
C5 C6 1.481(6) . ?
C6 N2 1.346(5) . ?
C6 C7 1.396(6) . ?
C7 C8 1.369(7) . ?
C8 C9 1.369(6) . ?
C9 C10 1.391(6) . ?
C10 N2 1.348(5) . ?
C10 C11 1.479(6) . ?
C11 N3 1.341(5) . ?
C11 C12 1.394(6) . ?
C12 C13 1.376(7) . ?
C13 C14 1.359(7) . ?
C14 C15 1.366(7) . ?
C15 N3 1.347(6) . ?
C21 N4 1.341(6) . ?
C21 C22 1.381(7) . ?
C22 C23 1.364(8) . ?
C23 C24 1.370(8) . ?
C24 C25 1.383(7) . ?
C25 N4 1.351(6) . ?
C25 C26 1.486(6) . ?
C26 N5 1.350(6) . ?
C26 C27 1.383(6) . ?
C27 C28 1.370(7) . ?
C28 C29 1.367(7) . ?
C29 C30 1.384(6) . ?
C30 N5 1.364(6) . ?
C30 C31 1.476(6) . ?
C31 N6 1.343(6) . ?
C31 C32 1.381(6) . ?
C32 C33 1.386(8) . ?
C33 C34 1.362(8) . ?
C34 C35 1.380(7) . ?
C35 N6 1.340(6) . ?
C36 O11 1.259(5) . ?
C36 O10 1.263(5) . ?
C36 C37 1.470(6) . ?
C36 U3 2.836(5) . ?
C41 O13 1.267(5) . ?
C41 O12 1.268(6) . ?
C41 C42 1.463(7) . ?
C41 U3 2.828(5) . ?
C42 C43 1.418(6) . ?
C42 S3 1.710(5) . ?
C43 C44 1.471(7) . ?
C44 C45 1.343(8) . ?
C45 S3 1.679(6) . ?
C46 O15 1.264(5) . ?
C46 O14 1.269(6) . ?
C46 C47 1.465(6) . ?
C46 U3 2.857(5) . ?
C47 C48 1.370(7) . ?
C47 S4 1.705(5) . ?
C48 C49 1.387(8) . ?
C49 C50 1.322(10) . ?
C50 S4 1.708(8) . ?
C51 N7 1.342(6) . ?
C51 C52 1.389(7) . ?
C52 C53 1.376(9) . ?
C53 C54 1.376(9) . ?
C54 C55 1.382(7) . ?
C55 N7 1.355(6) . ?
C55 C56 1.479(7) . ?
C56 N8 1.333(6) . ?
C56 C57 1.400(7) . ?
C57 C58 1.370(10) . ?
C58 C59 1.367(10) . ?
C59 C60 1.391(8) . ?
C60 N8 1.350(6) . ?
C60 C61 1.467(8) . ?
C61 N9 1.334(7) . ?
C61 C62 1.392(8) . ?
C62 C63 1.356(11) . ?
C63 C64 1.352(11) . ?
C64 C65 1.375(9) . ?
C65 N9 1.340(7) . ?
C66 O17 1.258(6) . ?
C66 O16 1.263(6) . ?
C66 C67 1.493(7) . ?
C66 Ho1 2.789(5) . ?
C67 C68 1.394(7) . ?
C67 S5 1.698(5) . ?
C68 C69 1.419(8) . ?
C69 C70 1.334(8) . ?
C70 S5 1.686(6) . ?
C71 O18 1.260(5) . ?
C71 O19 1.266(6) . ?
C71 C72 1.479(7) . ?
C71 Ho1 2.812(5) . ?
C76 O20 1.249(5) . ?
C76 O21 1.249(5) 2_755 ?
C76 C77A 1.503(14) . ?
C76 C77B 1.514(16) . ?
N1 U1 2.588(3) . ?
N2 U1 2.631(3) . ?
N3 U1 2.602(4) . ?
N4 U2 2.576(4) . ?
N5 U2 2.600(3) . ?
N6 U2 2.613(4) . ?
N7 Ho1 2.576(4) . ?
N8 Ho1 2.587(4) . ?
N9 Ho1 2.541(4) . ?
O1 U1 1.772(3) . ?
O2 U1 1.792(3) . ?
O3 C16 1.264(5) . ?
O3 U1 2.404(3) . ?
O4 C16 1.251(6) . ?
O4 U2 2.424(3) . ?
O5 U1 2.100(3) . ?
O5 U2 2.121(3) . ?
O6 U2 1.776(3) . ?
O7 U2 1.772(3) . ?
O8 U3 1.764(3) . ?
O9 U3 1.751(3) . ?
O10 U3 2.481(3) . ?
O11 U3 2.450(3) . ?
O12 U3 2.453(3) . ?
O13 U3 2.458(3) . ?
O14 U3 2.487(3) . ?
O15 U3 2.482(3) . ?
O16 Ho1 2.440(3) . ?
O17 Ho1 2.468(4) . ?
O18 Ho1 2.452(3) . ?
O19 Ho1 2.451(4) . ?
O20 Ho1 2.259(3) . ?
O21 Ho1 2.315(3) . ?
U1 U2 3.9843(3) . ?
C72 C73A 1.35(2) . ?
C72 C73B 1.40(4) . ?
C72 S6B 1.680(16) . ?
C72 S6A 1.684(7) . ?
C73A C74A 1.48(2) . ?
C74A C75A 1.336(13) . ?
C75A S6A 1.703(13) . ?
C73B C74B 1.48(3) . ?
C74B C75B 1.338(19) . ?
C75B S6B 1.71(2) . ?
C77A C78A 1.25(3) . ?
C77A S7A 1.79(3) . ?
C78A C79A 1.39(3) . ?
C79A C80A 1.331(14) . ?
C80A S7A 1.744(14) . ?
C77B C78B 1.25(4) . ?
C77B S7B 1.80(3) . ?
C78B C79B 1.39(3) . ?
C79B C80B 1.325(14) . ?
C80B S7B 1.750(15) . ?
C37 C38A 1.40(2) . ?
C37 C38B 1.51(3) . ?
C37 S2B 1.59(2) . ?
C37 S2A 1.688(5) . ?
C38A C39A 1.39(2) . ?
C39A C40A 1.338(10) . ?
C40A S2A 1.723(8) . ?
C38B C39B 1.42(3) . ?
C39B C40B 1.333(19) . ?
C40B S2B 1.715(19) . ?
C16 C17B 1.60(4) . ?
C17A C18A 1.328(17) . ?
C17A S1A 1.724(9) . ?
C18A C19A 1.461(19) . ?
C19A C20A 1.309(15) . ?
C20A S1A 1.694(12) . ?
C17B C18B 1.34(3) . ?
C17B S1B 1.73(2) . ?
C18B C19B 1.47(3) . ?
C19B C20B 1.32(2) . ?
C20B S1B 1.70(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
N1 C1 C2 123.6(5) . . ?
C3 C2 C1 118.0(5) . . ?
C2 C3 C4 119.5(5) . . ?
C3 C4 C5 119.7(5) . . ?
N1 C5 C4 120.2(4) . . ?
N1 C5 C6 117.2(4) . . ?
C4 C5 C6 122.6(4) . . ?
N2 C6 C7 121.8(4) . . ?
N2 C6 C5 116.9(4) . . ?
C7 C6 C5 121.3(4) . . ?
C8 C7 C6 119.1(4) . . ?
C9 C8 C7 119.4(4) . . ?
C8 C9 C10 119.5(4) . . ?
N2 C10 C9 121.7(4) . . ?
N2 C10 C11 116.9(4) . . ?
C9 C10 C11 121.4(4) . . ?
N3 C11 C12 121.1(4) . . ?
N3 C11 C10 116.3(4) . . ?
C12 C11 C10 122.5(4) . . ?
C13 C12 C11 119.0(4) . . ?
C14 C13 C12 119.9(5) . . ?
C13 C14 C15 118.6(5) . . ?
N3 C15 C14 123.2(5) . . ?
N4 C21 C22 123.3(5) . . ?
C23 C22 C21 117.5(5) . . ?
C22 C23 C24 120.7(5) . . ?
C23 C24 C25 119.0(5) . . ?
N4 C25 C24 121.1(5) . . ?
N4 C25 C26 117.2(4) . . ?
C24 C25 C26 121.6(4) . . ?
N5 C26 C27 121.5(4) . . ?
N5 C26 C25 117.6(4) . . ?
C27 C26 C25 120.9(4) . . ?
C28 C27 C26 119.7(5) . . ?
C29 C28 C27 119.7(5) . . ?
C28 C29 C30 119.0(5) . . ?
N5 C30 C29 121.9(5) . . ?
N5 C30 C31 116.9(4) . . ?
C29 C30 C31 121.2(4) . . ?
N6 C31 C32 121.5(5) . . ?
N6 C31 C30 116.9(4) . . ?
C32 C31 C30 121.5(4) . . ?
C31 C32 C33 119.3(5) . . ?
C34 C33 C32 119.7(5) . . ?
C33 C34 C35 117.7(5) . . ?
N6 C35 C34 123.9(5) . . ?
O11 C36 O10 120.4(4) . . ?
O11 C36 C37 119.9(4) . . ?
O10 C36 C37 119.6(4) . . ?
O11 C36 U3 59.5(2) . . ?
O10 C36 U3 60.9(2) . . ?
C37 C36 U3 179.3(4) . . ?
O13 C41 O12 119.9(4) . . ?
O13 C41 C42 120.2(4) . . ?
O12 C41 C42 119.9(4) . . ?
O13 C41 U3 60.2(2) . . ?
O12 C41 U3 60.0(2) . . ?
C42 C41 U3 172.9(4) . . ?
C43 C42 C41 125.2(4) . . ?
C43 C42 S3 114.8(4) . . ?
C41 C42 S3 120.0(4) . . ?
C42 C43 C44 105.9(4) . . ?
C45 C44 C43 114.4(5) . . ?
C44 C45 S3 114.0(4) . . ?
O15 C46 O14 120.3(4) . . ?
O15 C46 C47 119.0(5) . . ?
O14 C46 C47 120.6(4) . . ?
O15 C46 U3 60.1(2) . . ?
O14 C46 U3 60.3(2) . . ?
C47 C46 U3 174.0(3) . . ?
C48 C47 C46 128.6(5) . . ?
C48 C47 S4 110.9(4) . . ?
C46 C47 S4 120.5(4) . . ?
C47 C48 C49 112.8(6) . . ?
C50 C49 C48 112.6(6) . . ?
C49 C50 S4 113.0(5) . . ?
N7 C51 C52 122.9(6) . . ?
C53 C52 C51 118.4(6) . . ?
C54 C53 C52 119.2(6) . . ?
C53 C54 C55 119.6(6) . . ?
N7 C55 C54 121.7(5) . . ?
N7 C55 C56 115.5(4) . . ?
C54 C55 C56 122.8(5) . . ?
N8 C56 C57 121.8(5) . . ?
N8 C56 C55 117.3(4) . . ?
C57 C56 C55 120.8(5) . . ?
C58 C57 C56 118.1(6) . . ?
C59 C58 C57 120.3(6) . . ?
C58 C59 C60 119.5(6) . . ?
N8 C60 C59 120.4(6) . . ?
N8 C60 C61 116.5(5) . . ?
C59 C60 C61 123.0(6) . . ?
N9 C61 C62 120.4(6) . . ?
N9 C61 C60 117.1(5) . . ?
C62 C61 C60 122.4(6) . . ?
C63 C62 C61 119.4(7) . . ?
C64 C63 C62 121.0(7) . . ?
C63 C64 C65 117.1(8) . . ?
N9 C65 C64 123.5(7) . . ?
O17 C66 O16 123.1(5) . . ?
O17 C66 C67 119.1(5) . . ?
O16 C66 C67 117.7(5) . . ?
O17 C66 Ho1 62.2(3) . . ?
O16 C66 Ho1 61.0(3) . . ?
C67 C66 Ho1 177.1(3) . . ?
C68 C67 C66 129.7(5) . . ?
C68 C67 S5 111.8(4) . . ?
C66 C67 S5 118.5(4) . . ?
C67 C68 C69 110.1(5) . . ?
C70 C69 C68 113.3(5) . . ?
C69 C70 S5 113.0(5) . . ?
O18 C71 O19 121.1(4) . . ?
O18 C71 C72 120.2(4) . . ?
O19 C71 C72 118.7(5) . . ?
O18 C71 Ho1 60.6(2) . . ?
O19 C71 Ho1 60.5(3) . . ?
C72 C71 Ho1 179.2(4) . . ?
O20 C76 O21 125.8(4) . 2_755 ?
O20 C76 C77A 112.9(11) . . ?
O21 C76 C77A 121.2(11) 2_755 . ?
O20 C76 C77B 123.7(12) . . ?
O21 C76 C77B 110.5(12) 2_755 . ?
C1 N1 C5 119.0(4) . . ?
C1 N1 U1 119.1(3) . . ?
C5 N1 U1 121.8(3) . . ?
C6 N2 C10 118.5(4) . . ?
C6 N2 U1 119.8(3) . . ?
C10 N2 U1 120.1(3) . . ?
C11 N3 C15 118.2(4) . . ?
C11 N3 U1 122.5(3) . . ?
C15 N3 U1 119.3(3) . . ?
C21 N4 C25 118.3(4) . . ?
C21 N4 U2 120.4(3) . . ?
C25 N4 U2 121.2(3) . . ?
C26 N5 C30 118.2(4) . . ?
C26 N5 U2 120.2(3) . . ?
C30 N5 U2 121.6(3) . . ?
C35 N6 C31 117.8(4) . . ?
C35 N6 U2 120.2(3) . . ?
C31 N6 U2 121.9(3) . . ?
C51 N7 C55 117.9(4) . . ?
C51 N7 Ho1 120.8(3) . . ?
C55 N7 Ho1 120.0(3) . . ?
C56 N8 C60 119.8(4) . . ?
C56 N8 Ho1 120.1(3) . . ?
C60 N8 Ho1 118.8(3) . . ?
C61 N9 C65 118.5(5) . . ?
C61 N9 Ho1 121.6(4) . . ?
C65 N9 Ho1 119.9(4) . . ?
C16 O3 U1 126.5(3) . . ?
C16 O4 U2 133.3(3) . . ?
U1 O5 U2 141.48(15) . . ?
C36 O10 U3 92.7(3) . . ?
C36 O11 U3 94.2(3) . . ?
C41 O12 U3 93.4(3) . . ?
C41 O13 U3 93.2(3) . . ?
C46 O14 U3 93.3(3) . . ?
C46 O15 U3 93.7(3) . . ?
C66 O16 Ho1 92.1(3) . . ?
C66 O17 Ho1 91.0(3) . . ?
C71 O18 Ho1 92.8(3) . . ?
C71 O19 Ho1 92.7(3) . . ?
C76 O20 Ho1 173.2(3) . . ?
C76 O21 Ho1 139.0(3) 2_755 . ?
C45 S3 C42 91.0(3) . . ?
C47 S4 C50 90.6(3) . . ?
C70 S5 C67 91.7(3) . . ?
O20 Ho1 O21 90.89(11) . . ?
O20 Ho1 O16 79.94(12) . . ?
O21 Ho1 O16 131.15(12) . . ?
O20 Ho1 O19 78.06(12) . . ?
O21 Ho1 O19 74.61(13) . . ?
O16 Ho1 O19 146.22(12) . . ?
O20 Ho1 O18 130.95(12) . . ?
O21 Ho1 O18 83.01(12) . . ?
O16 Ho1 O18 137.44(11) . . ?
O19 Ho1 O18 53.33(11) . . ?
O20 Ho1 O17 77.50(13) . . ?
O21 Ho1 O17 77.46(12) . . ?
O16 Ho1 O17 53.70(11) . . ?
O19 Ho1 O17 142.25(12) . . ?
O18 Ho1 O17 145.87(12) . . ?
O20 Ho1 N9 78.96(13) . . ?
O21 Ho1 N9 147.40(14) . . ?
O16 Ho1 N9 77.86(13) . . ?
O19 Ho1 N9 73.01(14) . . ?
O18 Ho1 N9 80.76(12) . . ?
O17 Ho1 N9 128.84(13) . . ?
O20 Ho1 N7 147.29(13) . . ?
O21 Ho1 N7 77.03(12) . . ?
O16 Ho1 N7 85.42(12) . . ?
O19 Ho1 N7 125.82(12) . . ?
O18 Ho1 N7 78.27(12) . . ?
O17 Ho1 N7 70.27(12) . . ?
N9 Ho1 N7 126.26(14) . . ?
O20 Ho1 N8 132.98(12) . . ?
O21 Ho1 N8 135.95(12) . . ?
O16 Ho1 N8 66.41(12) . . ?
O19 Ho1 N8 112.94(12) . . ?
O18 Ho1 N8 71.13(11) . . ?
O17 Ho1 N8 104.78(12) . . ?
N9 Ho1 N8 63.04(14) . . ?
N7 Ho1 N8 63.42(13) . . ?
O20 Ho1 C66 76.56(13) . . ?
O21 Ho1 C66 104.27(14) . . ?
O16 Ho1 C66 26.90(13) . . ?
O19 Ho1 C66 154.58(13) . . ?
O18 Ho1 C66 152.01(12) . . ?
O17 Ho1 C66 26.82(13) . . ?
N9 Ho1 C66 103.31(15) . . ?
N7 Ho1 C66 77.20(13) . . ?
N8 Ho1 C66 85.90(14) . . ?
O20 Ho1 C71 104.59(14) . . ?
O21 Ho1 C71 77.60(13) . . ?
O16 Ho1 C71 151.19(13) . . ?
O19 Ho1 C71 26.73(12) . . ?
O18 Ho1 C71 26.60(12) . . ?
O17 Ho1 C71 155.00(13) . . ?
N9 Ho1 C71 75.24(14) . . ?
N7 Ho1 C71 102.32(13) . . ?
N8 Ho1 C71 92.01(13) . . ?
C66 Ho1 C71 177.85(15) . . ?
O1 U1 O2 174.09(14) . . ?
O1 U1 O5 90.02(13) . . ?
O2 U1 O5 95.78(13) . . ?
O1 U1 O3 96.52(13) . . ?
O2 U1 O3 85.43(12) . . ?
O5 U1 O3 81.85(11) . . ?
O1 U1 N1 91.92(13) . . ?
O2 U1 N1 87.96(12) . . ?
O5 U1 N1 80.46(12) . . ?
O3 U1 N1 160.37(11) . . ?
O1 U1 N3 81.78(14) . . ?
O2 U1 N3 93.36(13) . . ?
O5 U1 N3 154.56(12) . . ?
O3 U1 N3 75.27(11) . . ?
N1 U1 N3 123.63(11) . . ?
O1 U1 N2 92.92(12) . . ?
O2 U1 N2 81.78(12) . . ?
O5 U1 N2 143.01(11) . . ?
O3 U1 N2 134.19(11) . . ?
N1 U1 N2 62.60(11) . . ?
N3 U1 N2 61.90(11) . . ?
O1 U1 U2 104.25(10) . . ?
O2 U1 U2 81.66(10) . . ?
O5 U1 U2 19.36(8) . . ?
O3 U1 U2 67.64(8) . . ?
N1 U1 U2 93.13(8) . . ?
N3 U1 U2 142.83(8) . . ?
N2 U1 U2 150.97(7) . . ?
O7 U2 O6 174.09(15) . . ?
O7 U2 O5 89.36(14) . . ?
O6 U2 O5 96.31(13) . . ?
O7 U2 O4 99.28(14) . . ?
O6 U2 O4 83.28(14) . . ?
O5 U2 O4 81.34(11) . . ?
O7 U2 N4 95.74(14) . . ?
O6 U2 N4 83.82(13) . . ?
O5 U2 N4 78.42(11) . . ?
O4 U2 N4 154.57(12) . . ?
O7 U2 N5 87.87(13) . . ?
O6 U2 N5 86.65(13) . . ?
O5 U2 N5 141.47(11) . . ?
O4 U2 N5 136.97(11) . . ?
N4 U2 N5 63.67(12) . . ?
O7 U2 N6 85.33(14) . . ?
O6 U2 N6 90.16(13) . . ?
O5 U2 N6 155.30(12) . . ?
O4 U2 N6 75.77(11) . . ?
N4 U2 N6 126.09(12) . . ?
N5 U2 N6 62.51(12) . . ?
O7 U2 U1 87.48(11) . . ?
O6 U2 U1 98.42(10) . . ?
O5 U2 U1 19.16(8) . . ?
O4 U2 U1 62.92(8) . . ?
N4 U2 U1 97.58(8) . . ?
N5 U2 U1 160.10(8) . . ?
N6 U2 U1 136.22(8) . . ?
O9 U3 O8 179.00(17) . . ?
O9 U3 O11 88.63(16) . . ?
O8 U3 O11 91.59(14) . . ?
O9 U3 O12 89.49(16) . . ?
O8 U3 O12 89.69(14) . . ?
O11 U3 O12 67.66(12) . . ?
O9 U3 O13 87.75(15) . . ?
O8 U3 O13 91.30(14) . . ?
O11 U3 O13 120.64(11) . . ?
O12 U3 O13 53.08(11) . . ?
O9 U3 O10 95.09(15) . . ?
O8 U3 O10 85.81(14) . . ?
O11 U3 O10 52.70(11) . . ?
O12 U3 O10 119.94(11) . . ?
O13 U3 O10 172.54(11) . . ?
O9 U3 O15 88.11(15) . . ?
O8 U3 O15 92.63(14) . . ?
O11 U3 O15 119.58(11) . . ?
O12 U3 O15 172.29(11) . . ?
O13 U3 O15 119.48(11) . . ?
O10 U3 O15 67.59(10) . . ?
O9 U3 O14 91.76(15) . . ?
O8 U3 O14 88.15(14) . . ?
O11 U3 O14 172.03(11) . . ?
O12 U3 O14 120.30(11) . . ?
O13 U3 O14 67.33(11) . . ?
O10 U3 O14 119.36(11) . . ?
O15 U3 O14 52.50(11) . . ?
O9 U3 C41 86.91(16) . . ?
O8 U3 C41 92.11(15) . . ?
O11 U3 C41 94.06(13) . . ?
O12 U3 C41 26.58(12) . . ?
O13 U3 C41 26.58(12) . . ?
O10 U3 C41 146.53(12) . . ?
O15 U3 C41 145.85(13) . . ?
O14 U3 C41 93.91(13) . . ?
O9 U3 C36 91.95(16) . . ?
O8 U3 C36 88.68(14) . . ?
O11 U3 C36 26.29(12) . . ?
O12 U3 C36 93.76(13) . . ?
O13 U3 C36 146.84(12) . . ?
O10 U3 C36 26.41(11) . . ?
O15 U3 C36 93.64(12) . . ?
O14 U3 C36 145.76(12) . . ?
C41 U3 C36 120.27(14) . . ?
O9 U3 C46 91.02(16) . . ?
O8 U3 C46 89.34(14) . . ?
O11 U3 C46 145.72(13) . . ?
O12 U3 C46 146.62(13) . . ?
O13 U3 C46 93.59(13) . . ?
O10 U3 C46 93.25(13) . . ?
O15 U3 C46 26.21(12) . . ?
O14 U3 C46 26.33(12) . . ?
C41 U3 C46 120.16(14) . . ?
C36 U3 C46 119.57(14) . . ?
C73A C72 C71 121.9(12) . . ?
C73B C72 C71 122.4(17) . . ?
C73B C72 S6B 112.2(16) . . ?
C71 C72 S6B 125.3(8) . . ?
C73A C72 S6A 114.4(12) . . ?
C71 C72 S6A 123.7(4) . . ?
C72 C73A C74A 108(2) . . ?
C75A C74A C73A 114.1(18) . . ?
C74A C75A S6A 110.8(15) . . ?
C72 S6A C75A 92.6(8) . . ?
C72 C73B C74B 108(3) . . ?
C75B C74B C73B 115(3) . . ?
C74B C75B S6B 110(3) . . ?
C72 S6B C75B 94.3(17) . . ?
C78A C77A C76 136(2) . . ?
C78A C77A S7A 108.3(13) . . ?
C76 C77A S7A 115.5(16) . . ?
C77A C78A C79A 123(2) . . ?
C80A C79A C78A 104.6(18) . . ?
C79A C80A S7A 117.2(15) . . ?
C80A S7A C77A 86.6(10) . . ?
C78B C77B C76 137(3) . . ?
C78B C77B S7B 108.5(14) . . ?
C76 C77B S7B 114.1(17) . . ?
C77B C78B C79B 124(3) . . ?
C80B C79B C78B 104(2) . . ?
C79B C80B S7B 118.7(17) . . ?
C80B S7B C77B 85.3(11) . . ?
C38A C37 C36 129.1(10) . . ?
C36 C37 C38B 119.6(10) . . ?
C36 C37 S2B 124.5(8) . . ?
C38B C37 S2B 114.3(12) . . ?
C38A C37 S2A 111.2(9) . . ?
C36 C37 S2A 119.7(4) . . ?
C37 C38A C39A 113.0(14) . . ?
C40A C39A C38A 111.5(12) . . ?
C39A C40A S2A 113.5(8) . . ?
C37 S2A C40A 90.7(4) . . ?
C39B C38B C37 100.7(19) . . ?
C40B C39B C38B 109(2) . . ?
C39B C40B S2B 114(2) . . ?
C37 S2B C40B 88.7(13) . . ?
O4 C16 O3 125.1(4) . . ?
O4 C16 C17B 110.4(14) . . ?
O3 C16 C17B 124.3(14) . . ?
C18A C17A S1A 111.7(9) . . ?
C17A C18A C19A 111.8(16) . . ?
C20A C19A C18A 111.9(13) . . ?
C19A C20A S1A 113.4(10) . . ?
C20A S1A C17A 91.2(6) . . ?
C18B C17B C16 126(4) . . ?
C18B C17B S1B 110(2) . . ?
C16 C17B S1B 115(2) . . ?
C17B C18B C19B 107(3) . . ?
C20B C19B C18B 112(3) . . ?
C19B C20B S1B 112(2) . . ?
C20B S1B C17B 89.4(15) . . ?

_refine_diff_density_max         0.948
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1843701'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H108 N18 O44 S14 Tb2 U6'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         5181.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'

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

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

_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.
;

_cell_length_a                   10.2340(9)
_cell_length_b                   14.4042(18)
_cell_length_c                   29.053(3)
_cell_angle_alpha                81.864(2)
_cell_angle_beta                 89.1030(10)
_cell_angle_gamma                82.2410(10)
_cell_volume                     4200.9(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.63
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_F_000             2452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.168
_exptl_absorpt_coefficient_mu    6.849
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58453
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.416
_diffrn_reflns_theta_max         28.804
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21687
_reflns_number_gt                16980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR 92 (Guagliardi , 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+5.2320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21687
_refine_ls_number_parameters     1284
_refine_ls_number_restraints     856
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0876(4) 0.0756(3) 0.38006(15) 0.0427(10) Uani 1 1 d . . . . .
H1 H 0.097609 0.133111 0.362190 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0179(5) 0.0143(4) 0.36117(17) 0.0495(12) Uani 1 1 d . . . . .
H2 H -0.017049 0.029320 0.331267 0.059 Uiso 1 1 calc R U . . .
C3 C 0.0021(5) -0.0694(4) 0.38822(18) 0.0535(13) Uani 1 1 d . . . . .
H3 H -0.044458 -0.112425 0.376777 0.064 Uiso 1 1 calc R U . . .
C4 C 0.0552(5) -0.0898(3) 0.43223(17) 0.0448(11) Uani 1 1 d . . . . .
H4 H 0.044346 -0.146459 0.450741 0.054 Uiso 1 1 calc R U . . .
C5 C 0.1254(4) -0.0250(3) 0.44890(14) 0.0306(8) Uani 1 1 d . . . . .
C6 C 0.1853(4) -0.0430(3) 0.49603(14) 0.0301(8) Uani 1 1 d . . . . .
C7 C 0.1597(4) -0.1190(3) 0.52831(15) 0.0376(10) Uani 1 1 d . . . . .
H7 H 0.104005 -0.160592 0.520763 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2173(5) -0.1323(3) 0.57139(16) 0.0434(11) Uani 1 1 d . . . . .
H8 H 0.199666 -0.182286 0.593514 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3009(4) -0.0717(3) 0.58167(14) 0.0370(9) Uani 1 1 d . . . . .
H9 H 0.342439 -0.080857 0.610517 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3229(4) 0.0036(3) 0.54843(13) 0.0298(8) Uani 1 1 d . . . . .
C11 C 0.4149(4) 0.0706(3) 0.55712(13) 0.0307(8) Uani 1 1 d . . . . .
C12 C 0.4980(4) 0.0544(3) 0.59572(14) 0.0381(10) Uani 1 1 d . . . . .
H12 H 0.493748 0.001950 0.618092 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5860(5) 0.1162(3) 0.60067(16) 0.0454(11) Uani 1 1 d . . . . .
H13 H 0.641466 0.106410 0.626462 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5911(5) 0.1918(4) 0.56736(18) 0.0520(13) Uani 1 1 d . . . . .
H14 H 0.651347 0.233850 0.569658 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5059(4) 0.2055(3) 0.53020(17) 0.0469(12) Uani 1 1 d . . . . .
H15 H 0.509637 0.257896 0.507721 0.056 Uiso 1 1 calc R U . . .
C21 C -0.0690(5) 0.5910(3) 0.40891(17) 0.0539(13) Uani 1 1 d . . . . .
H21 H -0.024404 0.555718 0.434621 0.065 Uiso 1 1 calc R U . . .
C22 C -0.1442(6) 0.6747(3) 0.41474(18) 0.0572(14) Uani 1 1 d . . . . .
H22 H -0.148977 0.696047 0.443554 0.069 Uiso 1 1 calc R U . . .
C23 C -0.2116(6) 0.7261(3) 0.37754(19) 0.0582(14) Uani 1 1 d . . . . .
H23 H -0.263920 0.782922 0.380546 0.070 Uiso 1 1 calc R U . . .
C24 C -0.2011(5) 0.6925(3) 0.33527(18) 0.0527(13) Uani 1 1 d . . . . .
H24 H -0.246703 0.726479 0.309473 0.063 Uiso 1 1 calc R U . . .
C25 C -0.1221(4) 0.6077(3) 0.33144(15) 0.0348(9) Uani 1 1 d . . . . .
C26 C -0.1063(4) 0.5690(3) 0.28683(15) 0.0366(9) Uani 1 1 d . . . . .
C27 C -0.1650(5) 0.6190(3) 0.24648(17) 0.0520(12) Uani 1 1 d . . . . .
H27 H -0.212569 0.678768 0.246571 0.062 Uiso 1 1 calc R U . . .
C28 C -0.1515(5) 0.5786(4) 0.20656(18) 0.0592(14) Uani 1 1 d . . . . .
H28 H -0.191667 0.610327 0.179217 0.071 Uiso 1 1 calc R U . . .
C29 C -0.0793(5) 0.4919(4) 0.20685(16) 0.0484(12) Uani 1 1 d . . . . .
H29 H -0.068985 0.464737 0.179599 0.058 Uiso 1 1 calc R U . . .
C30 C -0.0213(4) 0.4443(3) 0.24764(14) 0.0354(9) Uani 1 1 d . . . . .
C31 C 0.0625(4) 0.3529(3) 0.24855(14) 0.0371(9) Uani 1 1 d . . . . .
C32 C 0.0857(5) 0.3096(4) 0.20930(18) 0.0574(14) Uani 1 1 d . . . . .
H32 H 0.043259 0.336173 0.181522 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1713(6) 0.2271(4) 0.2112(2) 0.0698(17) Uani 1 1 d . . . . .
H33 H 0.185037 0.197061 0.184923 0.084 Uiso 1 1 calc R U . . .
C34 C 0.2365(5) 0.1891(4) 0.25164(19) 0.0579(14) Uani 1 1 d . . . . .
H34 H 0.297445 0.134621 0.253273 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2081(5) 0.2349(3) 0.28987(16) 0.0424(10) Uani 1 1 d . . . . .
H35 H 0.251136 0.209420 0.317673 0.051 Uiso 1 1 calc R U . . .
C51 C 0.6459(5) 0.6386(4) 0.09697(18) 0.0532(12) Uani 1 1 d . . . . .
H51 H 0.649530 0.588458 0.079855 0.064 Uiso 1 1 calc R U . . .
C52 C 0.5495(6) 0.6472(5) 0.1307(2) 0.0685(16) Uani 1 1 d . . . . .
H52 H 0.488696 0.604366 0.135729 0.082 Uiso 1 1 calc R U . . .
C53 C 0.5459(6) 0.7200(5) 0.1563(2) 0.0728(18) Uani 1 1 d . . . . .
H53 H 0.486033 0.724932 0.180555 0.087 Uiso 1 1 calc R U . . .
C54 C 0.6308(6) 0.7858(4) 0.14616(19) 0.0639(16) Uani 1 1 d . . . . .
H54 H 0.626940 0.837141 0.162505 0.077 Uiso 1 1 calc R U . . .
C55 C 0.7227(5) 0.7746(3) 0.11113(16) 0.0477(12) Uani 1 1 d . . . . .
C56 C 0.8118(6) 0.8452(3) 0.09577(17) 0.0516(13) Uani 1 1 d . . . . .
C57 C 0.7810(7) 0.9392(4) 0.1033(2) 0.0770(19) Uani 1 1 d . . . . .
H57 H 0.705099 0.958724 0.119277 0.092 Uiso 1 1 calc R U . . .
C58 C 0.8654(9) 1.0019(4) 0.0865(3) 0.092(2) Uani 1 1 d . . . . .
H58 H 0.844873 1.065330 0.090092 0.111 Uiso 1 1 calc R U . . .
C59 C 0.9795(8) 0.9723(4) 0.0646(2) 0.082(2) Uani 1 1 d . . . . .
H59 H 1.037319 1.014881 0.053623 0.098 Uiso 1 1 calc R U . . .
C60 C 1.0069(6) 0.8782(4) 0.05916(17) 0.0572(14) Uani 1 1 d . . . . .
C61 C 1.1304(6) 0.8384(4) 0.03817(18) 0.0611(15) Uani 1 1 d . . . . .
C62 C 1.2359(9) 0.8901(6) 0.0303(3) 0.099(3) Uani 1 1 d . . . . .
H62 H 1.227580 0.953025 0.035155 0.119 Uiso 1 1 calc R U . . .
C63 C 1.3529(9) 0.8458(8) 0.0151(3) 0.123(3) Uani 1 1 d . . . . .
H63 H 1.423990 0.879789 0.009449 0.148 Uiso 1 1 calc R U . . .
C64 C 1.3671(8) 0.7536(7) 0.0082(3) 0.098(2) Uani 1 1 d . . . . .
H64 H 1.446901 0.722395 -0.000817 0.118 Uiso 1 1 calc R U . . .
C65 C 1.2551(6) 0.7092(5) 0.0153(2) 0.0729(17) Uani 1 1 d . . . . .
H65 H 1.260550 0.647059 0.009273 0.087 Uiso 1 1 calc R U . . .
C66 C 0.7675(5) 0.7454(3) -0.02860(15) 0.0427(11) Uani 1 1 d . . . . .
C67 C 0.6796(5) 0.7919(3) -0.06734(15) 0.0450(11) Uani 1 1 d . . . . .
C68 C 0.5741(5) 0.7607(4) -0.08750(17) 0.0506(12) Uani 1 1 d . . . . .
H68 H 0.543259 0.703116 -0.078268 0.061 Uiso 1 1 calc R U . . .
C69 C 0.5203(6) 0.8308(4) -0.1245(2) 0.0713(17) Uani 1 1 d . . . . .
H69 H 0.450108 0.822899 -0.142897 0.086 Uiso 1 1 calc R U . . .
C70 C 0.5792(7) 0.9077(4) -0.1304(2) 0.083(2) Uani 1 1 d . . . . .
H70 H 0.553260 0.959918 -0.152541 0.099 Uiso 1 1 calc R U . . .
N1 N 0.1417(3) 0.0571(2) 0.42265(11) 0.0326(7) Uani 1 1 d . . . . .
N2 N 0.2654(3) 0.0181(2) 0.50603(10) 0.0275(7) Uani 1 1 d . . . . .
N3 N 0.4178(3) 0.1470(2) 0.52478(12) 0.0392(8) Uani 1 1 d . . . . .
N6 N -0.0563(4) 0.5574(2) 0.36844(12) 0.0417(9) Uani 1 1 d . . . . .
N5 N -0.0354(3) 0.4828(2) 0.28766(11) 0.0309(7) Uani 1 1 d . . . . .
N4 N 0.1224(3) 0.3136(2) 0.28940(11) 0.0341(8) Uani 1 1 d . . . . .
N7 N 0.7335(4) 0.6989(3) 0.08802(12) 0.0418(9) Uani 1 1 d . . . . .
N8 N 0.9210(4) 0.8159(3) 0.07313(12) 0.0441(9) Uani 1 1 d . . . . .
N9 N 1.1407(4) 0.7490(3) 0.03025(14) 0.0518(10) Uani 1 1 d . . . . .
O1 O 0.4107(3) 0.1442(2) 0.42444(10) 0.0424(7) Uani 1 1 d . . . . .
O2 O 0.1188(3) 0.2119(2) 0.48663(10) 0.0377(7) Uani 1 1 d . . . . .
O3 O 0.3191(3) 0.33358(19) 0.46471(10) 0.0394(7) Uani 1 1 d . . . . .
O4 O 0.1395(3) 0.4303(2) 0.43813(11) 0.0493(8) Uani 1 1 d . . . . .
O6 O 0.2213(3) 0.4484(2) 0.34416(11) 0.0452(7) Uani 1 1 d . . . . .
O7 O -0.0681(3) 0.3464(2) 0.37833(11) 0.0465(8) Uani 1 1 d . . . . .
O9 O 0.6192(4) 0.0266(3) 0.20875(11) 0.0599(10) Uani 1 1 d . . . . .
O8 O 0.7335(3) -0.0634(2) 0.32260(10) 0.0468(8) Uani 1 1 d . . . . .
O13 O 0.5818(3) -0.1673(2) 0.26352(12) 0.0492(8) Uani 1 1 d . . . . .
O12 O 0.4473(3) -0.0499(2) 0.28484(12) 0.0492(8) Uani 1 1 d . . . . .
O11 O 0.5456(3) 0.1109(2) 0.30175(12) 0.0498(8) Uani 1 1 d . . . . .
O10 O 0.7379(3) 0.1378(2) 0.27276(12) 0.0545(9) Uani 1 1 d . . . . .
O15 O 0.9022(3) -0.0037(2) 0.24064(13) 0.0575(9) Uani 1 1 d . . . . .
O14 O 0.8291(3) -0.1370(2) 0.23251(12) 0.0507(8) Uani 1 1 d . . . . .
O18 O 1.0320(3) 0.6283(2) 0.12189(10) 0.0471(8) Uani 1 1 d . . . . .
O19 O 1.1433(4) 0.5469(3) 0.07235(11) 0.0587(9) Uani 1 1 d . . . . .
O17 O 0.7499(4) 0.6647(2) -0.00899(11) 0.0563(9) Uani 1 1 d . . . . .
O16 O 0.8576(3) 0.7891(2) -0.01657(11) 0.0494(8) Uani 1 1 d . . . . .
O21 O 0.8724(3) 0.5081(2) 0.06426(11) 0.0497(8) Uani 1 1 d . . . . .
O20 O 1.0369(3) 0.6049(2) -0.02475(10) 0.0487(8) Uani 1 1 d . . . . .
O5 O 0.1878(3) 0.26015(18) 0.39030(9) 0.0386(7) Uani 1 1 d . . . . .
S3 S 0.4078(2) -0.31673(11) 0.29442(8) 0.0890(6) Uani 1 1 d . . . . .
S5 S 0.70592(18) 0.90132(11) -0.09343(6) 0.0811(5) Uani 1 1 d . . . . .
Tb1 Tb 0.94581(2) 0.65426(2) 0.04143(2) 0.03534(5) Uani 1 1 d . . . . .
U1 U 0.26258(2) 0.18235(2) 0.45298(2) 0.02623(4) Uani 1 1 d . . . . .
U2 U 0.08114(2) 0.39262(2) 0.36313(2) 0.03041(4) Uani 1 1 d . . . . .
U3 U 0.67538(2) -0.01769(2) 0.26566(2) 0.03388(4) Uani 1 1 d . . . . .
C76 C 0.9028(5) 0.4242(3) 0.05877(13) 0.0379(10) Uani 1 1 d . . . . .
C77 C 0.8643(5) 0.3513(3) 0.09620(14) 0.0404(10) Uani 1 1 d D U . . .
C78A C 0.918(3) 0.2598(11) 0.1054(9) 0.053(4) Uani 0.581(5) 1 d D U P A 1
H78A H 0.982697 0.233919 0.086124 0.064 Uiso 0.581(5) 1 calc R U P A 1
C79A C 0.8744(15) 0.2053(11) 0.1449(5) 0.055(3) Uani 0.581(5) 1 d D U P A 1
H79A H 0.905596 0.142484 0.155790 0.066 Uiso 0.581(5) 1 calc R U P A 1
C80A C 0.7794(17) 0.2602(8) 0.1639(6) 0.057(3) Uani 0.581(5) 1 d D U P A 1
H80A H 0.734305 0.238680 0.190491 0.069 Uiso 0.581(5) 1 calc R U P A 1
S7A S 0.7465(6) 0.3753(4) 0.1352(2) 0.0600(12) Uani 0.581(5) 1 d D U P A 1
C78B C 0.776(3) 0.367(2) 0.1302(10) 0.050(4) Uani 0.419(5) 1 d D U P A 2
H78B H 0.729696 0.426928 0.131356 0.060 Uiso 0.419(5) 1 calc R U P A 2
C79B C 0.755(2) 0.2903(11) 0.1635(8) 0.049(3) Uani 0.419(5) 1 d D U P A 2
H79B H 0.696169 0.290879 0.188106 0.058 Uiso 0.419(5) 1 calc R U P A 2
C80B C 0.838(2) 0.2163(14) 0.1532(7) 0.050(4) Uani 0.419(5) 1 d D U P A 2
H80B H 0.841694 0.156578 0.170615 0.060 Uiso 0.419(5) 1 calc R U P A 2
S7B S 0.9380(10) 0.2391(4) 0.1045(3) 0.0518(14) Uani 0.419(5) 1 d D U P A 2
C71 C 1.1262(5) 0.5694(3) 0.11244(16) 0.0441(11) Uani 1 1 d . . . . .
C72 C 1.2219(5) 0.5233(3) 0.14950(16) 0.0466(11) Uani 1 1 d D U . . .
C73A C 1.311(2) 0.4460(17) 0.1449(9) 0.072(4) Uani 0.700(6) 1 d D U P B 1
H73A H 1.322575 0.416692 0.118293 0.086 Uiso 0.700(6) 1 calc R U P B 1
C74A C 1.3872(19) 0.4161(13) 0.1880(5) 0.082(3) Uani 0.700(6) 1 d D U P B 1
H74A H 1.452274 0.363899 0.192434 0.099 Uiso 0.700(6) 1 calc R U P B 1
C75A C 1.3527(13) 0.4717(10) 0.2202(5) 0.069(3) Uani 0.700(6) 1 d D U P B 1
H75A H 1.392463 0.463755 0.249288 0.083 Uiso 0.700(6) 1 calc R U P B 1
S6A S 1.2278(5) 0.5590(3) 0.20210(10) 0.0604(9) Uani 0.700(6) 1 d D U P B 1
C73B C 1.228(4) 0.556(3) 0.1913(9) 0.058(5) Uani 0.300(6) 1 d D U P B 2
H73B H 1.178757 0.610505 0.198679 0.070 Uiso 0.300(6) 1 calc R U P B 2
C74B C 1.322(3) 0.494(2) 0.2230(10) 0.062(4) Uani 0.300(6) 1 d D U P B 2
H74B H 1.333994 0.498529 0.254158 0.075 Uiso 0.300(6) 1 calc R U P B 2
C75B C 1.389(4) 0.428(3) 0.2000(8) 0.071(5) Uani 0.300(6) 1 d D U P B 2
H75B H 1.456401 0.383544 0.213467 0.085 Uiso 0.300(6) 1 calc R U P B 2
S6B S 1.3396(15) 0.4348(11) 0.1433(6) 0.077(3) Uani 0.300(6) 1 d D U P B 2
C36 C 0.6330(5) 0.1657(3) 0.29289(15) 0.0417(10) Uani 1 1 d . . . . .
C37 C 0.6132(4) 0.2608(3) 0.30611(15) 0.0384(9) Uani 1 1 d D U . . .
C38A C 0.5161(13) 0.2979(12) 0.3346(7) 0.051(3) Uani 0.791(6) 1 d D U P C 1
H38A H 0.452267 0.263991 0.349285 0.061 Uiso 0.791(6) 1 calc R U P C 1
C39A C 0.5254(10) 0.3924(7) 0.3388(4) 0.055(2) Uani 0.791(6) 1 d D U P C 1
H39A H 0.464284 0.430116 0.354541 0.066 Uiso 0.791(6) 1 calc R U P C 1
C40A C 0.6318(10) 0.4224(6) 0.3176(4) 0.066(2) Uani 0.791(6) 1 d D U P C 1
H40A H 0.657394 0.481509 0.319005 0.079 Uiso 0.791(6) 1 calc R U P C 1
S2A S 0.7159(2) 0.33874(16) 0.28732(9) 0.0703(8) Uani 0.791(6) 1 d D U P C 1
C38B C 0.719(2) 0.3155(19) 0.3086(12) 0.055(4) Uani 0.209(6) 1 d D U P C 2
H38B H 0.809119 0.294219 0.311492 0.065 Uiso 0.209(6) 1 calc R U P C 2
C39B C 0.655(3) 0.4105(18) 0.3055(14) 0.060(4) Uani 0.209(6) 1 d D U P C 2
H39B H 0.685022 0.463516 0.289098 0.072 Uiso 0.209(6) 1 calc R U P C 2
C40B C 0.542(4) 0.4107(19) 0.3303(18) 0.048(4) Uani 0.209(6) 1 d D U P C 2
H40B H 0.503161 0.461065 0.344710 0.058 Uiso 0.209(6) 1 calc R U P C 2
S2B S 0.4814(13) 0.3044(12) 0.3317(7) 0.051(3) Uani 0.209(6) 1 d D U P C 2
C46 C 0.9177(5) -0.0837(3) 0.22587(16) 0.0437(11) Uani 1 1 d . . . . .
C41 C 0.4706(5) -0.1344(3) 0.27866(15) 0.0402(10) Uani 1 1 d . . . . .
C42 C 0.3688(5) -0.1972(3) 0.29042(16) 0.0457(11) Uani 1 1 d . . . . .
C43 C 0.2393(5) -0.1723(4) 0.30077(17) 0.0535(13) Uani 1 1 d . . . . .
H43 H 0.199896 -0.110132 0.300526 0.064 Uiso 1 1 calc R U . . .
C44 C 0.1733(7) -0.2508(6) 0.3117(3) 0.089(2) Uani 1 1 d . . . . .
H44 H 0.084234 -0.246568 0.319247 0.107 Uiso 1 1 calc R U . . .
C45 C 0.2499(9) -0.3320(6) 0.3103(3) 0.105(3) Uani 1 1 d . . . . .
H45 H 0.220928 -0.390832 0.317189 0.126 Uiso 1 1 calc R U . . .
C47 C 1.0362(5) -0.1110(3) 0.19993(16) 0.0440(10) Uani 1 1 d D U . . .
C48A C 1.135(4) -0.062(3) 0.195(2) 0.055(5) Uani 0.157(6) 1 d D U P D 1
H48A H 1.138773 -0.006604 0.207878 0.066 Uiso 0.157(6) 1 calc R U P D 1
C49A C 1.237(5) -0.105(4) 0.168(3) 0.061(5) Uani 0.157(6) 1 d D U P D 1
H49A H 1.314374 -0.080468 0.159163 0.073 Uiso 0.157(6) 1 calc R U P D 1
C50A C 1.205(8) -0.187(6) 0.156(4) 0.059(5) Uani 0.157(6) 1 d D U P D 1
H50A H 1.257396 -0.224929 0.137948 0.071 Uiso 0.157(6) 1 calc R U P D 1
S4A S 1.055(2) -0.2142(12) 0.1806(9) 0.056(3) Uani 0.157(6) 1 d D U P D 1
C48B C 1.0669(16) -0.1899(8) 0.1818(6) 0.056(2) Uani 0.843(6) 1 d D U P D 2
H48B H 1.012417 -0.236986 0.183792 0.067 Uiso 0.843(6) 1 calc R U P D 2
C49B C 1.1913(15) -0.1967(10) 0.1588(8) 0.0597(18) Uani 0.843(6) 1 d D U P D 2
H49B H 1.227547 -0.248278 0.144653 0.072 Uiso 0.843(6) 1 calc R U P D 2
C50B C 1.2492(10) -0.1190(8) 0.1601(5) 0.064(2) Uani 0.843(6) 1 d D U P D 2
H50B H 1.330725 -0.110072 0.146948 0.077 Uiso 0.843(6) 1 calc R U P D 2
S4B S 1.1542(2) -0.03722(13) 0.18943(9) 0.0608(6) Uani 0.843(6) 1 d D U P D 2
C16 C 0.2408(5) 0.4097(3) 0.46306(14) 0.0360(9) Uani 1 1 d . . . . .
C17 C 0.2717(5) 0.4778(3) 0.49320(17) 0.0491(12) Uani 1 1 d . . . . .
C18A C 0.370(3) 0.4576(17) 0.5265(9) 0.089(4) Uani 0.844(7) 1 d D U P E 1
H18A H 0.427287 0.401360 0.532406 0.106 Uiso 0.844(7) 1 calc R U P E 1
C19A C 0.3682(11) 0.5399(8) 0.5511(4) 0.097(3) Uani 0.844(7) 1 d D U P E 1
H19A H 0.428855 0.542947 0.574188 0.117 Uiso 0.844(7) 1 calc R U P E 1
C20A C 0.2734(12) 0.6088(9) 0.5377(4) 0.100(3) Uani 0.844(7) 1 d D U P E 1
H20A H 0.259147 0.665089 0.550411 0.120 Uiso 0.844(7) 1 calc R U P E 1
S1A S 0.1791(3) 0.58339(17) 0.49432(10) 0.0902(10) Uani 0.844(7) 1 d D U P E 1
C18B C 0.224(6) 0.588(4) 0.4800(16) 0.088(6) Uani 0.156(7) 1 d D U P E 2
H18B H 0.202191 0.623582 0.451181 0.105 Uiso 0.156(7) 1 calc R U P E 2
C19B C 0.225(5) 0.618(4) 0.5264(18) 0.089(5) Uani 0.156(7) 1 d D U P E 2
H19B H 0.163985 0.664585 0.536138 0.107 Uiso 0.156(7) 1 calc R U P E 2
C20B C 0.323(6) 0.570(4) 0.5527(19) 0.090(5) Uani 0.156(7) 1 d D U P E 2
H20B H 0.356375 0.590825 0.578628 0.107 Uiso 0.156(7) 1 calc R U P E 2
S1B S 0.381(4) 0.466(2) 0.5326(14) 0.083(5) Uani 0.156(7) 1 d D U P E 2
OW1 O 1.4001(9) 0.4721(5) 0.0307(3) 0.180(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.341(5) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.342(5) . ?
C5 C6 1.483(5) . ?
C6 N2 1.344(5) . ?
C6 C7 1.388(5) . ?
C7 C8 1.369(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.351(5) . ?
C10 C11 1.483(6) . ?
C11 N3 1.346(5) . ?
C11 C12 1.392(5) . ?
C12 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.357(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9300 . ?
C15 N3 1.340(5) . ?
C15 H15 0.9300 . ?
C21 N6 1.332(6) . ?
C21 C22 1.371(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(6) . ?
C24 H24 0.9300 . ?
C25 N6 1.344(5) . ?
C25 C26 1.480(6) . ?
C26 N5 1.348(5) . ?
C26 C27 1.386(6) . ?
C27 C28 1.366(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(6) . ?
C29 H29 0.9300 . ?
C30 N5 1.355(5) . ?
C30 C31 1.468(6) . ?
C31 N4 1.358(5) . ?
C31 C32 1.378(6) . ?
C32 C33 1.372(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9300 . ?
C35 N4 1.335(5) . ?
C35 H35 0.9300 . ?
C51 N7 1.328(6) . ?
C51 C52 1.385(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.367(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.369(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.386(7) . ?
C54 H54 0.9300 . ?
C55 N7 1.350(6) . ?
C55 C56 1.475(7) . ?
C56 N8 1.337(6) . ?
C56 C57 1.395(7) . ?
C57 C58 1.367(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.367(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.378(8) . ?
C59 H59 0.9300 . ?
C60 N8 1.357(6) . ?
C60 C61 1.476(8) . ?
C61 N9 1.331(7) . ?
C61 C62 1.390(8) . ?
C62 C63 1.375(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.360(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.386(9) . ?
C64 H64 0.9300 . ?
C65 N9 1.327(7) . ?
C65 H65 0.9300 . ?
C66 O17 1.255(5) . ?
C66 O16 1.263(6) . ?
C66 C67 1.477(6) . ?
C66 Tb1 2.812(4) . ?
C67 C68 1.392(7) . ?
C67 S5 1.703(5) . ?
C68 C69 1.428(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.321(8) . ?
C69 H69 0.9300 . ?
C70 S5 1.681(6) . ?
C70 H70 0.9300 . ?
N1 U1 2.579(3) . ?
N2 U1 2.631(3) . ?
N3 U1 2.592(3) . ?
N6 U2 2.613(3) . ?
N5 U2 2.603(3) . ?
N4 U2 2.568(3) . ?
N7 Tb1 2.597(4) . ?
N8 Tb1 2.603(4) . ?
N9 Tb1 2.556(4) . ?
O1 U1 1.775(3) . ?
O2 U1 1.790(3) . ?
O3 C16 1.263(5) . ?
O3 U1 2.399(3) . ?
O4 C16 1.252(5) . ?
O4 U2 2.421(3) . ?
O6 U2 1.779(3) . ?
O7 U2 1.773(3) . ?
O9 U3 1.761(3) . ?
O8 U3 1.772(3) . ?
O13 C41 1.269(5) . ?
O13 U3 2.482(3) . ?
O12 C41 1.247(5) . ?
O12 U3 2.480(3) . ?
O11 C36 1.270(5) . ?
O11 U3 2.477(3) . ?
O10 C36 1.260(5) . ?
O10 U3 2.447(3) . ?
O15 C46 1.274(5) . ?
O15 U3 2.447(3) . ?
O14 C46 1.261(5) . ?
O14 U3 2.459(3) . ?
O18 C71 1.249(5) . ?
O18 Tb1 2.472(3) . ?
O19 C71 1.256(5) . ?
O19 Tb1 2.470(3) . ?
O17 Tb1 2.478(3) . ?
O16 Tb1 2.464(3) . ?
O21 C76 1.240(5) . ?
O21 Tb1 2.335(3) . ?
O20 C76 1.249(5) 2_765 ?
O20 Tb1 2.286(3) . ?
O5 U1 2.096(3) . ?
O5 U2 2.120(3) . ?
S3 C42 1.702(5) . ?
S3 C45 1.708(8) . ?
Tb1 C71 2.820(4) . ?
U1 U2 3.9788(3) . ?
U3 C46 2.824(5) . ?
U3 C36 2.839(5) . ?
U3 C41 2.848(4) . ?
C76 C77 1.488(6) . ?
C77 C78A 1.350(15) . ?
C77 C78B 1.353(17) . ?
C77 S7B 1.674(6) . ?
C77 S7A 1.677(6) . ?
C78A C79A 1.40(2) . ?
C78A H78A 0.9300 . ?
C79A C80A 1.333(13) . ?
C79A H79A 0.9300 . ?
C80A S7A 1.739(12) . ?
C80A H80A 0.9300 . ?
C78B C79B 1.40(2) . ?
C78B H78B 0.9300 . ?
C79B C80B 1.333(14) . ?
C79B H79B 0.9300 . ?
C80B S7B 1.754(15) . ?
C80B H80B 0.9300 . ?
C71 C72 1.488(6) . ?
C72 C73A 1.363(17) . ?
C72 C73B 1.37(2) . ?
C72 S6B 1.658(10) . ?
C72 S6A 1.685(5) . ?
C73A C74A 1.47(2) . ?
C73A H73A 0.9300 . ?
C74A C75A 1.327(12) . ?
C74A H74A 0.9300 . ?
C75A S6A 1.701(10) . ?
C75A H75A 0.9300 . ?
C73B C74B 1.46(3) . ?
C73B H73B 0.9300 . ?
C74B C75B 1.334(18) . ?
C74B H74B 0.9300 . ?
C75B S6B 1.717(19) . ?
C75B H75B 0.9300 . ?
C36 C37 1.463(6) . ?
C37 C38A 1.383(15) . ?
C37 C38B 1.43(2) . ?
C37 S2B 1.624(13) . ?
C37 S2A 1.670(5) . ?
C38A C39A 1.400(17) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.335(9) . ?
C39A H39A 0.9300 . ?
C40A S2A 1.722(8) . ?
C40A H40A 0.9300 . ?
C38B C39B 1.43(2) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.346(18) . ?
C39B H39B 0.9300 . ?
C40B S2B 1.725(19) . ?
C40B H40B 0.9300 . ?
C46 C47 1.456(6) . ?
C41 C42 1.475(6) . ?
C42 C43 1.366(7) . ?
C43 C44 1.390(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.322(10) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C47 C48A 1.31(2) . ?
C47 C48B 1.318(12) . ?
C47 S4A 1.649(13) . ?
C47 S4B 1.711(5) . ?
C48A C49A 1.43(2) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.351(19) . ?
C49A H49A 0.9300 . ?
C50A S4A 1.75(2) . ?
C50A H50A 0.9300 . ?
C48B C49B 1.427(15) . ?
C48B H48B 0.9300 . ?
C49B C50B 1.340(9) . ?
C49B H49B 0.9300 . ?
C50B S4B 1.734(8) . ?
C50B H50B 0.9300 . ?
C16 C17 1.472(6) . ?
C17 C18A 1.38(2) . ?
C17 S1B 1.59(3) . ?
C17 C18B 1.59(5) . ?
C17 S1A 1.684(6) . ?
C18A C19A 1.47(2) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.312(13) . ?
C19A H19A 0.9300 . ?
C20A S1A 1.709(10) . ?
C20A H20A 0.9300 . ?
C18B C19B 1.47(3) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.32(2) . ?
C19B H19B 0.9300 . ?
C20B S1B 1.71(2) . ?
C20B H20B 0.9300 . ?

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
N1 C1 C2 123.8(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 116.9(3) . . ?
C4 C5 C6 122.1(4) . . ?
N2 C6 C7 121.5(4) . . ?
N2 C6 C5 116.7(3) . . ?
C7 C6 C5 121.7(4) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 121.9(4) . . ?
N2 C10 C11 116.5(3) . . ?
C9 C10 C11 121.5(4) . . ?
N3 C11 C12 121.0(4) . . ?
N3 C11 C10 116.6(3) . . ?
C12 C11 C10 122.4(4) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 123.2(4) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N6 C21 C22 123.6(5) . . ?
N6 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C23 C22 C21 118.7(5) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 118.9(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N6 C25 C24 120.9(4) . . ?
N6 C25 C26 117.2(4) . . ?
C24 C25 C26 121.9(4) . . ?
N5 C26 C27 122.1(4) . . ?
N5 C26 C25 117.1(3) . . ?
C27 C26 C25 120.8(4) . . ?
C28 C27 C26 118.5(5) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
N5 C30 C29 120.8(4) . . ?
N5 C30 C31 117.9(3) . . ?
C29 C30 C31 121.2(4) . . ?
N4 C31 C32 120.3(4) . . ?
N4 C31 C30 117.5(4) . . ?
C32 C31 C30 122.1(4) . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 117.1(5) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
N4 C35 C34 123.9(4) . . ?
N4 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
N7 C51 C52 122.9(5) . . ?
N7 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
C53 C52 C51 118.4(6) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
C52 C53 C54 119.7(6) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C55 118.9(5) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
N7 C55 C54 121.7(5) . . ?
N7 C55 C56 115.8(4) . . ?
C54 C55 C56 122.5(5) . . ?
N8 C56 C57 121.6(6) . . ?
N8 C56 C55 117.1(4) . . ?
C57 C56 C55 121.2(5) . . ?
C58 C57 C56 118.2(7) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
C57 C58 C59 120.8(6) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C60 118.6(6) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
N8 C60 C59 121.6(6) . . ?
N8 C60 C61 115.7(5) . . ?
C59 C60 C61 122.7(6) . . ?
N9 C61 C62 121.2(7) . . ?
N9 C61 C60 117.5(5) . . ?
C62 C61 C60 121.1(6) . . ?
C63 C62 C61 118.4(8) . . ?
C63 C62 H62 120.8 . . ?
C61 C62 H62 120.8 . . ?
C64 C63 C62 121.5(7) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C63 C64 C65 115.8(8) . . ?
C63 C64 H64 122.1 . . ?
C65 C64 H64 122.1 . . ?
N9 C65 C64 124.6(7) . . ?
N9 C65 H65 117.7 . . ?
C64 C65 H65 117.7 . . ?
O17 C66 O16 122.8(4) . . ?
O17 C66 C67 119.0(4) . . ?
O16 C66 C67 118.2(4) . . ?
O17 C66 Tb1 61.7(2) . . ?
O16 C66 Tb1 61.1(2) . . ?
C67 C66 Tb1 176.8(3) . . ?
C68 C67 C66 130.3(4) . . ?
C68 C67 S5 111.6(4) . . ?
C66 C67 S5 118.1(4) . . ?
C67 C68 C69 109.5(5) . . ?
C67 C68 H68 125.2 . . ?
C69 C68 H68 125.2 . . ?
C70 C69 C68 114.0(5) . . ?
C70 C69 H69 123.0 . . ?
C68 C69 H69 123.0 . . ?
C69 C70 S5 112.8(5) . . ?
C69 C70 H70 123.6 . . ?
S5 C70 H70 123.6 . . ?
C5 N1 C1 118.3(4) . . ?
C5 N1 U1 122.3(3) . . ?
C1 N1 U1 119.4(3) . . ?
C6 N2 C10 118.5(3) . . ?
C6 N2 U1 119.8(2) . . ?
C10 N2 U1 120.0(2) . . ?
C15 N3 C11 117.9(4) . . ?
C15 N3 U1 119.7(3) . . ?
C11 N3 U1 122.4(3) . . ?
C21 N6 C25 118.2(4) . . ?
C21 N6 U2 120.4(3) . . ?
C25 N6 U2 121.3(3) . . ?
C26 N5 C30 118.6(3) . . ?
C26 N5 U2 121.6(3) . . ?
C30 N5 U2 119.7(2) . . ?
C35 N4 C31 118.3(4) . . ?
C35 N4 U2 120.6(3) . . ?
C31 N4 U2 121.0(3) . . ?
C51 N7 C55 118.1(4) . . ?
C51 N7 Tb1 120.4(3) . . ?
C55 N7 Tb1 120.2(3) . . ?
C56 N8 C60 119.0(4) . . ?
C56 N8 Tb1 120.4(3) . . ?
C60 N8 Tb1 119.4(3) . . ?
C65 N9 C61 118.5(5) . . ?
C65 N9 Tb1 119.7(4) . . ?
C61 N9 Tb1 121.9(4) . . ?
C16 O3 U1 126.2(3) . . ?
C16 O4 U2 133.7(3) . . ?
C41 O13 U3 93.1(3) . . ?
C41 O12 U3 93.7(3) . . ?
C36 O11 U3 92.8(3) . . ?
C36 O10 U3 94.5(3) . . ?
C46 O15 U3 93.3(3) . . ?
C46 O14 U3 93.1(3) . . ?
C71 O18 Tb1 92.6(3) . . ?
C71 O19 Tb1 92.5(3) . . ?
C66 O17 Tb1 91.8(3) . . ?
C66 O16 Tb1 92.2(3) . . ?
C76 O21 Tb1 138.9(3) . . ?
C76 O20 Tb1 174.4(3) 2_765 . ?
U1 O5 U2 141.41(14) . . ?
C42 S3 C45 90.7(3) . . ?
C70 S5 C67 92.0(3) . . ?
O20 Tb1 O21 91.43(11) . . ?
O20 Tb1 O16 79.86(11) . . ?
O21 Tb1 O16 130.96(12) . . ?
O20 Tb1 O19 78.23(11) . . ?
O21 Tb1 O19 74.80(13) . . ?
O16 Tb1 O19 146.44(12) . . ?
O20 Tb1 O18 130.41(11) . . ?
O21 Tb1 O18 82.91(11) . . ?
O16 Tb1 O18 137.76(11) . . ?
O19 Tb1 O18 52.68(10) . . ?
O20 Tb1 O17 77.79(12) . . ?
O21 Tb1 O17 77.81(12) . . ?
O16 Tb1 O17 53.16(11) . . ?
O19 Tb1 O17 142.80(12) . . ?
O18 Tb1 O17 146.34(11) . . ?
O20 Tb1 N9 79.24(13) . . ?
O21 Tb1 N9 147.66(14) . . ?
O16 Tb1 N9 78.18(12) . . ?
O19 Tb1 N9 73.00(14) . . ?
O18 Tb1 N9 80.08(12) . . ?
O17 Tb1 N9 128.85(12) . . ?
O20 Tb1 N7 147.80(12) . . ?
O21 Tb1 N7 77.16(12) . . ?
O16 Tb1 N7 85.17(11) . . ?
O19 Tb1 N7 125.70(11) . . ?
O18 Tb1 N7 78.57(11) . . ?
O17 Tb1 N7 70.43(12) . . ?
N9 Tb1 N7 125.31(13) . . ?
O20 Tb1 N8 132.93(12) . . ?
O21 Tb1 N8 135.47(12) . . ?
O16 Tb1 N8 66.67(11) . . ?
O19 Tb1 N8 112.68(12) . . ?
O18 Tb1 N8 71.21(11) . . ?
O17 Tb1 N8 104.48(12) . . ?
N9 Tb1 N8 62.69(14) . . ?
N7 Tb1 N8 62.84(13) . . ?
O20 Tb1 C66 76.60(12) . . ?
O21 Tb1 C66 104.31(13) . . ?
O16 Tb1 C66 26.68(12) . . ?
O19 Tb1 C66 154.78(12) . . ?
O18 Tb1 C66 152.44(12) . . ?
O17 Tb1 C66 26.51(12) . . ?
N9 Tb1 C66 103.48(14) . . ?
N7 Tb1 C66 77.27(12) . . ?
N8 Tb1 C66 86.00(12) . . ?
O20 Tb1 C71 104.44(13) . . ?
O21 Tb1 C71 77.58(13) . . ?
O16 Tb1 C71 151.39(12) . . ?
O19 Tb1 C71 26.42(12) . . ?
O18 Tb1 C71 26.25(12) . . ?
O17 Tb1 C71 155.33(12) . . ?
N9 Tb1 C71 75.00(13) . . ?
N7 Tb1 C71 102.33(13) . . ?
N8 Tb1 C71 91.97(13) . . ?
C66 Tb1 C71 177.88(14) . . ?
O1 U1 O2 174.20(13) . . ?
O1 U1 O5 90.04(13) . . ?
O2 U1 O5 95.63(12) . . ?
O1 U1 O3 96.48(12) . . ?
O2 U1 O3 85.55(12) . . ?
O5 U1 O3 81.85(10) . . ?
O1 U1 N1 91.94(13) . . ?
O2 U1 N1 87.83(12) . . ?
O5 U1 N1 80.43(11) . . ?
O3 U1 N1 160.36(10) . . ?
O1 U1 N3 81.72(13) . . ?
O2 U1 N3 93.60(12) . . ?
O5 U1 N3 154.41(11) . . ?
O3 U1 N3 75.13(10) . . ?
N1 U1 N3 123.80(11) . . ?
O1 U1 N2 92.78(11) . . ?
O2 U1 N2 81.97(11) . . ?
O5 U1 N2 142.88(10) . . ?
O3 U1 N2 134.35(10) . . ?
N1 U1 N2 62.49(10) . . ?
N3 U1 N2 62.15(10) . . ?
O1 U1 U2 104.32(9) . . ?
O2 U1 U2 81.48(9) . . ?
O5 U1 U2 19.41(7) . . ?
O3 U1 U2 67.63(7) . . ?
N1 U1 U2 93.12(7) . . ?
N3 U1 U2 142.69(8) . . ?
N2 U1 U2 150.92(7) . . ?
O7 U2 O6 174.23(14) . . ?
O7 U2 O5 89.36(13) . . ?
O6 U2 O5 96.17(13) . . ?
O7 U2 O4 99.34(13) . . ?
O6 U2 O4 83.20(14) . . ?
O5 U2 O4 81.25(10) . . ?
O7 U2 N4 95.68(13) . . ?
O6 U2 N4 83.83(13) . . ?
O5 U2 N4 78.50(10) . . ?
O4 U2 N4 154.56(11) . . ?
O7 U2 N5 88.00(12) . . ?
O6 U2 N5 86.63(12) . . ?
O5 U2 N5 141.65(10) . . ?
O4 U2 N5 136.86(10) . . ?
N4 U2 N5 63.74(10) . . ?
O7 U2 N6 85.13(14) . . ?
O6 U2 N6 90.52(13) . . ?
O5 U2 N6 155.01(11) . . ?
O4 U2 N6 75.65(10) . . ?
N4 U2 N6 126.27(11) . . ?
N5 U2 N6 62.61(11) . . ?
O7 U2 U1 87.51(10) . . ?
O6 U2 U1 98.26(10) . . ?
O5 U2 U1 19.18(7) . . ?
O4 U2 U1 62.82(7) . . ?
N4 U2 U1 97.68(7) . . ?
N5 U2 U1 160.32(7) . . ?
N6 U2 U1 135.92(8) . . ?
O9 U3 O8 179.22(17) . . ?
O9 U3 O15 89.81(15) . . ?
O8 U3 O15 89.69(14) . . ?
O9 U3 O10 88.99(15) . . ?
O8 U3 O10 91.38(14) . . ?
O15 U3 O10 67.61(11) . . ?
O9 U3 O14 88.09(15) . . ?
O8 U3 O14 91.13(14) . . ?
O15 U3 O14 53.18(11) . . ?
O10 U3 O14 120.71(11) . . ?
O9 U3 O11 94.76(15) . . ?
O8 U3 O11 86.01(13) . . ?
O15 U3 O11 120.05(11) . . ?
O10 U3 O11 52.80(10) . . ?
O14 U3 O11 172.74(11) . . ?
O9 U3 O12 87.72(15) . . ?
O8 U3 O12 92.69(13) . . ?
O15 U3 O12 172.27(11) . . ?
O10 U3 O12 119.64(11) . . ?
O14 U3 O12 119.37(10) . . ?
O11 U3 O12 67.49(10) . . ?
O9 U3 O13 91.47(15) . . ?
O8 U3 O13 88.27(13) . . ?
O15 U3 O13 120.52(11) . . ?
O10 U3 O13 171.85(11) . . ?
O14 U3 O13 67.44(11) . . ?
O11 U3 O13 119.07(11) . . ?
O12 U3 O13 52.27(10) . . ?
O9 U3 C46 87.33(16) . . ?
O8 U3 C46 91.96(14) . . ?
O15 U3 C46 26.77(12) . . ?
O10 U3 C46 94.23(12) . . ?
O14 U3 C46 26.49(11) . . ?
O11 U3 C46 146.82(12) . . ?
O12 U3 C46 145.65(12) . . ?
O13 U3 C46 93.92(12) . . ?
O9 U3 C36 91.83(15) . . ?
O8 U3 C36 88.80(14) . . ?
O15 U3 C36 93.72(12) . . ?
O10 U3 C36 26.26(11) . . ?
O14 U3 C36 146.90(12) . . ?
O11 U3 C36 26.54(11) . . ?
O12 U3 C36 93.68(12) . . ?
O13 U3 C36 145.61(12) . . ?
C46 U3 C36 120.43(14) . . ?
O9 U3 C41 90.72(15) . . ?
O8 U3 C41 89.36(13) . . ?
O15 U3 C41 146.93(12) . . ?
O10 U3 C41 145.45(12) . . ?
O14 U3 C41 93.80(12) . . ?
O11 U3 C41 92.85(12) . . ?
O12 U3 C41 25.90(11) . . ?
O13 U3 C41 26.42(11) . . ?
C46 U3 C41 120.27(14) . . ?
C36 U3 C41 119.30(14) . . ?
O21 C76 O20 125.9(4) . 2_765 ?
O21 C76 C77 117.0(4) . . ?
O20 C76 C77 117.0(4) 2_765 . ?
C78A C77 C76 127.1(11) . . ?
C78B C77 C76 125.7(12) . . ?
C78B C77 S7B 110.7(10) . . ?
C76 C77 S7B 123.3(4) . . ?
C78A C77 S7A 110.1(10) . . ?
C76 C77 S7A 122.8(4) . . ?
C77 C78A C79A 117.6(18) . . ?
C77 C78A H78A 121.2 . . ?
C79A C78A H78A 121.2 . . ?
C80A C79A C78A 107.2(16) . . ?
C80A C79A H79A 126.4 . . ?
C78A C79A H79A 126.4 . . ?
C79A C80A S7A 114.7(13) . . ?
C79A C80A H80A 122.6 . . ?
S7A C80A H80A 122.6 . . ?
C77 S7A C80A 90.3(7) . . ?
C77 C78B C79B 118(2) . . ?
C77 C78B H78B 121.1 . . ?
C79B C78B H78B 121.1 . . ?
C80B C79B C78B 107(2) . . ?
C80B C79B H79B 126.7 . . ?
C78B C79B H79B 126.7 . . ?
C79B C80B S7B 115.4(17) . . ?
C79B C80B H80B 122.3 . . ?
S7B C80B H80B 122.3 . . ?
C77 S7B C80B 89.4(8) . . ?
O18 C71 O19 122.2(4) . . ?
O18 C71 C72 119.7(4) . . ?
O19 C71 C72 118.1(4) . . ?
O18 C71 Tb1 61.1(2) . . ?
O19 C71 Tb1 61.1(2) . . ?
C72 C71 Tb1 179.0(4) . . ?
C73A C72 C71 123.5(11) . . ?
C73B C72 C71 122.5(14) . . ?
C73B C72 S6B 112.8(12) . . ?
C71 C72 S6B 124.4(7) . . ?
C73A C72 S6A 113.0(10) . . ?
C71 C72 S6A 123.5(4) . . ?
C72 C73A C74A 109.9(18) . . ?
C72 C73A H73A 125.1 . . ?
C74A C73A H73A 125.1 . . ?
C75A C74A C73A 112.5(15) . . ?
C75A C74A H74A 123.7 . . ?
C73A C74A H74A 123.7 . . ?
C74A C75A S6A 112.4(12) . . ?
C74A C75A H75A 123.8 . . ?
S6A C75A H75A 123.8 . . ?
C72 S6A C75A 92.1(6) . . ?
C72 C73B C74B 112(2) . . ?
C72 C73B H73B 124.1 . . ?
C74B C73B H73B 124.1 . . ?
C75B C74B C73B 109(3) . . ?
C75B C74B H74B 125.5 . . ?
C73B C74B H74B 125.5 . . ?
C74B C75B S6B 114(2) . . ?
C74B C75B H75B 122.9 . . ?
S6B C75B H75B 122.9 . . ?
C72 S6B C75B 91.2(13) . . ?
O10 C36 O11 119.8(4) . . ?
O10 C36 C37 119.6(4) . . ?
O11 C36 C37 120.6(4) . . ?
O10 C36 U3 59.2(2) . . ?
O11 C36 U3 60.6(2) . . ?
C37 C36 U3 178.7(3) . . ?
C38A C37 C36 127.6(8) . . ?
C38B C37 C36 122.6(11) . . ?
C38B C37 S2B 111.9(11) . . ?
C36 C37 S2B 123.8(7) . . ?
C38A C37 S2A 111.9(8) . . ?
C36 C37 S2A 120.6(3) . . ?
C37 C38A C39A 112.0(12) . . ?
C37 C38A H38A 124.0 . . ?
C39A C38A H38A 124.0 . . ?
C40A C39A C38A 112.4(10) . . ?
C40A C39A H39A 123.8 . . ?
C38A C39A H39A 123.8 . . ?
C39A C40A S2A 111.9(7) . . ?
C39A C40A H40A 124.0 . . ?
S2A C40A H40A 124.0 . . ?
C37 S2A C40A 91.5(4) . . ?
C39B C38B C37 103.7(19) . . ?
C39B C38B H38B 128.2 . . ?
C37 C38B H38B 128.2 . . ?
C40B C39B C38B 109(2) . . ?
C40B C39B H39B 125.6 . . ?
C38B C39B H39B 125.6 . . ?
C39B C40B S2B 111(2) . . ?
C39B C40B H40B 124.7 . . ?
S2B C40B H40B 124.7 . . ?
C37 S2B C40B 90.6(12) . . ?
O14 C46 O15 120.0(4) . . ?
O14 C46 C47 120.6(4) . . ?
O15 C46 C47 119.4(4) . . ?
O14 C46 U3 60.4(2) . . ?
O15 C46 U3 59.9(2) . . ?
C47 C46 U3 172.9(3) . . ?
O12 C41 O13 120.7(4) . . ?
O12 C41 C42 119.4(4) . . ?
O13 C41 C42 120.0(4) . . ?
O12 C41 U3 60.4(2) . . ?
O13 C41 U3 60.5(2) . . ?
C42 C41 U3 174.1(3) . . ?
C43 C42 C41 127.9(4) . . ?
C43 C42 S3 111.5(4) . . ?
C41 C42 S3 120.5(4) . . ?
C42 C43 C44 112.1(6) . . ?
C42 C43 H43 124.0 . . ?
C44 C43 H43 124.0 . . ?
C45 C44 C43 113.2(6) . . ?
C45 C44 H44 123.4 . . ?
C43 C44 H44 123.4 . . ?
C44 C45 S3 112.5(5) . . ?
C44 C45 H45 123.7 . . ?
S3 C45 H45 123.7 . . ?
C48A C47 C46 122.9(16) . . ?
C48B C47 C46 127.3(7) . . ?
C48A C47 S4A 117.8(15) . . ?
C46 C47 S4A 119.0(8) . . ?
C48B C47 S4B 112.1(7) . . ?
C46 C47 S4B 120.6(3) . . ?
C47 C48A C49A 111(2) . . ?
C47 C48A H48A 124.7 . . ?
C49A C48A H48A 124.7 . . ?
C50A C49A C48A 111(2) . . ?
C50A C49A H49A 124.6 . . ?
C48A C49A H49A 124.6 . . ?
C49A C50A S4A 112(2) . . ?
C49A C50A H50A 123.9 . . ?
S4A C50A H50A 123.9 . . ?
C47 S4A C50A 88.2(13) . . ?
C47 C48B C49B 114.1(10) . . ?
C47 C48B H48B 123.0 . . ?
C49B C48B H48B 123.0 . . ?
C50B C49B C48B 111.2(9) . . ?
C50B C49B H49B 124.4 . . ?
C48B C49B H49B 124.4 . . ?
C49B C50B S4B 112.1(7) . . ?
C49B C50B H50B 124.0 . . ?
S4B C50B H50B 124.0 . . ?
C47 S4B C50B 90.6(3) . . ?
O4 C16 O3 124.8(4) . . ?
O4 C16 C17 118.4(4) . . ?
O3 C16 C17 116.8(4) . . ?
C18A C17 C16 123.4(10) . . ?
C16 C17 S1B 129.8(12) . . ?
C16 C17 C18B 121.0(16) . . ?
S1B C17 C18B 107.1(19) . . ?
C18A C17 S1A 113.6(10) . . ?
C16 C17 S1A 122.7(4) . . ?
C17 C18A C19A 108.2(16) . . ?
C17 C18A H18A 125.9 . . ?
C19A C18A H18A 125.9 . . ?
C20A C19A C18A 114.0(12) . . ?
C20A C19A H19A 123.0 . . ?
C18A C19A H19A 123.0 . . ?
C19A C20A S1A 112.3(7) . . ?
C19A C20A H20A 123.9 . . ?
S1A C20A H20A 123.9 . . ?
C17 S1A C20A 91.8(5) . . ?
C19B C18B C17 100(3) . . ?
C19B C18B H18B 130.1 . . ?
C17 C18B H18B 130.1 . . ?
C20B C19B C18B 113(3) . . ?
C20B C19B H19B 123.7 . . ?
C18B C19B H19B 123.7 . . ?
C19B C20B S1B 111(3) . . ?
C19B C20B H20B 124.6 . . ?
S1B C20B H20B 124.6 . . ?
C17 S1B C20B 94.8(19) . . ?

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
N1 C1 C2 C3 1.0(8) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 N1 0.1(7) . . . . ?
C3 C4 C5 C6 -179.9(4) . . . . ?
N1 C5 C6 N2 -8.7(5) . . . . ?
C4 C5 C6 N2 171.3(4) . . . . ?
N1 C5 C6 C7 171.1(4) . . . . ?
C4 C5 C6 C7 -8.9(6) . . . . ?
N2 C6 C7 C8 0.0(6) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
C6 C7 C8 C9 -1.2(7) . . . . ?
C7 C8 C9 C10 1.6(7) . . . . ?
C8 C9 C10 N2 -0.8(6) . . . . ?
C8 C9 C10 C11 -178.6(4) . . . . ?
N2 C10 C11 N3 9.4(5) . . . . ?
C9 C10 C11 N3 -172.8(4) . . . . ?
N2 C10 C11 C12 -168.4(4) . . . . ?
C9 C10 C11 C12 9.5(6) . . . . ?
N3 C11 C12 C13 -1.2(6) . . . . ?
C10 C11 C12 C13 176.5(4) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C13 C14 C15 N3 -0.6(8) . . . . ?
N6 C21 C22 C23 1.1(9) . . . . ?
C21 C22 C23 C24 -0.5(9) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C24 C25 N6 0.5(7) . . . . ?
C23 C24 C25 C26 -179.4(5) . . . . ?
N6 C25 C26 N5 5.0(6) . . . . ?
C24 C25 C26 N5 -175.1(4) . . . . ?
N6 C25 C26 C27 -176.5(4) . . . . ?
C24 C25 C26 C27 3.4(7) . . . . ?
N5 C26 C27 C28 0.8(7) . . . . ?
C25 C26 C27 C28 -177.6(5) . . . . ?
C26 C27 C28 C29 -1.4(8) . . . . ?
C27 C28 C29 C30 0.9(8) . . . . ?
C28 C29 C30 N5 0.1(7) . . . . ?
C28 C29 C30 C31 -176.9(5) . . . . ?
N5 C30 C31 N4 -1.1(6) . . . . ?
C29 C30 C31 N4 176.0(4) . . . . ?
N5 C30 C31 C32 -178.2(4) . . . . ?
C29 C30 C31 C32 -1.1(7) . . . . ?
N4 C31 C32 C33 -1.1(8) . . . . ?
C30 C31 C32 C33 175.9(5) . . . . ?
C31 C32 C33 C34 -1.7(9) . . . . ?
C32 C33 C34 C35 2.5(9) . . . . ?
C33 C34 C35 N4 -0.6(8) . . . . ?
N7 C51 C52 C53 -1.1(8) . . . . ?
C51 C52 C53 C54 4.3(9) . . . . ?
C52 C53 C54 C55 -2.7(8) . . . . ?
C53 C54 C55 N7 -2.4(8) . . . . ?
C53 C54 C55 C56 175.8(5) . . . . ?
N7 C55 C56 N8 -22.1(6) . . . . ?
C54 C55 C56 N8 159.7(5) . . . . ?
N7 C55 C56 C57 155.9(5) . . . . ?
C54 C55 C56 C57 -22.3(7) . . . . ?
N8 C56 C57 C58 0.5(9) . . . . ?
C55 C56 C57 C58 -177.5(5) . . . . ?
C56 C57 C58 C59 -2.5(10) . . . . ?
C57 C58 C59 C60 0.9(11) . . . . ?
C58 C59 C60 N8 2.9(9) . . . . ?
C58 C59 C60 C61 -176.8(6) . . . . ?
N8 C60 C61 N9 7.0(7) . . . . ?
C59 C60 C61 N9 -173.2(5) . . . . ?
N8 C60 C61 C62 -168.2(6) . . . . ?
C59 C60 C61 C62 11.6(9) . . . . ?
N9 C61 C62 C63 -1.6(11) . . . . ?
C60 C61 C62 C63 173.4(7) . . . . ?
C61 C62 C63 C64 -0.5(14) . . . . ?
C62 C63 C64 C65 2.8(13) . . . . ?
C63 C64 C65 N9 -3.3(11) . . . . ?
O17 C66 C67 C68 -0.1(8) . . . . ?
O16 C66 C67 C68 180.0(5) . . . . ?
O17 C66 C67 S5 -179.8(4) . . . . ?
O16 C66 C67 S5 0.3(6) . . . . ?
C66 C67 C68 C69 -179.3(5) . . . . ?
S5 C67 C68 C69 0.4(6) . . . . ?
C67 C68 C69 C70 -1.4(8) . . . . ?
C68 C69 C70 S5 1.8(9) . . . . ?
C4 C5 N1 C1 0.6(6) . . . . ?
C6 C5 N1 C1 -179.4(4) . . . . ?
C4 C5 N1 U1 177.5(3) . . . . ?
C6 C5 N1 U1 -2.5(5) . . . . ?
C2 C1 N1 C5 -1.2(7) . . . . ?
C2 C1 N1 U1 -178.2(4) . . . . ?
C7 C6 N2 C10 0.8(6) . . . . ?
C5 C6 N2 C10 -179.3(3) . . . . ?
C7 C6 N2 U1 -164.3(3) . . . . ?
C5 C6 N2 U1 15.5(4) . . . . ?
C9 C10 N2 C6 -0.4(6) . . . . ?
C11 C10 N2 C6 177.5(3) . . . . ?
C9 C10 N2 U1 164.7(3) . . . . ?
C11 C10 N2 U1 -17.5(4) . . . . ?
C14 C15 N3 C11 -1.1(7) . . . . ?
C14 C15 N3 U1 179.7(4) . . . . ?
C12 C11 N3 C15 2.0(6) . . . . ?
C10 C11 N3 C15 -175.8(4) . . . . ?
C12 C11 N3 U1 -178.9(3) . . . . ?
C10 C11 N3 U1 3.4(5) . . . . ?
C22 C21 N6 C25 -0.9(8) . . . . ?
C22 C21 N6 U2 -177.0(4) . . . . ?
C24 C25 N6 C21 0.0(7) . . . . ?
C26 C25 N6 C21 179.9(4) . . . . ?
C24 C25 N6 U2 176.2(3) . . . . ?
C26 C25 N6 U2 -4.0(5) . . . . ?
C27 C26 N5 C30 0.2(6) . . . . ?
C25 C26 N5 C30 178.6(4) . . . . ?
C27 C26 N5 U2 177.8(3) . . . . ?
C25 C26 N5 U2 -3.8(5) . . . . ?
C29 C30 N5 C26 -0.6(6) . . . . ?
C31 C30 N5 C26 176.5(4) . . . . ?
C29 C30 N5 U2 -178.3(3) . . . . ?
C31 C30 N5 U2 -1.1(5) . . . . ?
C34 C35 N4 C31 -2.2(7) . . . . ?
C34 C35 N4 U2 -179.2(4) . . . . ?
C32 C31 N4 C35 3.0(6) . . . . ?
C30 C31 N4 C35 -174.1(4) . . . . ?
C32 C31 N4 U2 -180.0(4) . . . . ?
C30 C31 N4 U2 2.9(5) . . . . ?
C52 C51 N7 C55 -3.8(7) . . . . ?
C52 C51 N7 Tb1 163.4(4) . . . . ?
C54 C55 N7 C51 5.5(7) . . . . ?
C56 C55 N7 C51 -172.7(4) . . . . ?
C54 C55 N7 Tb1 -161.7(4) . . . . ?
C56 C55 N7 Tb1 20.1(5) . . . . ?
C57 C56 N8 C60 3.2(7) . . . . ?
C55 C56 N8 C60 -178.8(4) . . . . ?
C57 C56 N8 Tb1 -164.3(4) . . . . ?
C55 C56 N8 Tb1 13.7(5) . . . . ?
C59 C60 N8 C56 -5.0(7) . . . . ?
C61 C60 N8 C56 174.8(4) . . . . ?
C59 C60 N8 Tb1 162.7(4) . . . . ?
C61 C60 N8 Tb1 -17.5(5) . . . . ?
C64 C65 N9 C61 1.4(9) . . . . ?
C64 C65 N9 Tb1 -179.8(5) . . . . ?
C62 C61 N9 C65 1.2(8) . . . . ?
C60 C61 N9 C65 -174.0(5) . . . . ?
C62 C61 N9 Tb1 -177.6(5) . . . . ?
C60 C61 N9 Tb1 7.2(6) . . . . ?
O16 C66 O17 Tb1 -3.7(5) . . . . ?
C67 C66 O17 Tb1 176.4(4) . . . . ?
O17 C66 O16 Tb1 3.7(5) . . . . ?
C67 C66 O16 Tb1 -176.4(4) . . . . ?
C69 C70 S5 C67 -1.3(6) . . . . ?
C68 C67 S5 C70 0.5(5) . . . . ?
C66 C67 S5 C70 -179.7(4) . . . . ?
Tb1 O21 C76 O20 -26.6(8) . . . 2_765 ?
Tb1 O21 C76 C77 153.2(3) . . . . ?
O21 C76 C77 C78A -158.1(17) . . . . ?
O20 C76 C77 C78A 21.7(18) 2_765 . . . ?
O21 C76 C77 C78B 15(2) . . . . ?
O20 C76 C77 C78B -165(2) 2_765 . . . ?
O21 C76 C77 S7B -158.3(6) . . . . ?
O20 C76 C77 S7B 21.5(8) 2_765 . . . ?
O21 C76 C77 S7A 19.3(7) . . . . ?
O20 C76 C77 S7A -160.9(5) 2_765 . . . ?
C76 C77 C78A C79A 174.7(16) . . . . ?
S7A C77 C78A C79A -3(3) . . . . ?
C77 C78A C79A C80A 3(3) . . . . ?
C78A C79A C80A S7A -1(2) . . . . ?
C78A C77 S7A C80A 1.9(17) . . . . ?
C76 C77 S7A C80A -175.9(7) . . . . ?
C79A C80A S7A C77 -0.5(14) . . . . ?
C76 C77 C78B C79B -178(2) . . . . ?
S7B C77 C78B C79B -3(4) . . . . ?
C77 C78B C79B C80B 2(4) . . . . ?
C78B C79B C80B S7B 0(3) . . . . ?
C78B C77 S7B C80B 3(2) . . . . ?
C76 C77 S7B C80B 177.3(9) . . . . ?
C79B C80B S7B C77 -2(2) . . . . ?
Tb1 O18 C71 O19 0.1(5) . . . . ?
Tb1 O18 C71 C72 -179.5(4) . . . . ?
Tb1 O19 C71 O18 -0.1(5) . . . . ?
Tb1 O19 C71 C72 179.5(4) . . . . ?
O18 C71 C72 C73A 166.8(16) . . . . ?
O19 C71 C72 C73A -12.7(17) . . . . ?
O18 C71 C72 C73B -14(3) . . . . ?
O19 C71 C72 C73B 167(3) . . . . ?
O18 C71 C72 S6B 172.0(10) . . . . ?
O19 C71 C72 S6B -7.5(11) . . . . ?
O18 C71 C72 S6A -11.2(7) . . . . ?
O19 C71 C72 S6A 169.2(4) . . . . ?
C71 C72 C73A C74A -177.9(14) . . . . ?
S6A C72 C73A C74A 0(3) . . . . ?
C72 C73A C74A C75A -1(3) . . . . ?
C73A C74A C75A S6A 2(2) . . . . ?
C73A C72 S6A C75A 0.5(16) . . . . ?
C71 C72 S6A C75A 178.8(7) . . . . ?
C74A C75A S6A C72 -1.3(14) . . . . ?
C71 C72 C73B C74B 175(3) . . . . ?
S6B C72 C73B C74B -10(5) . . . . ?
C72 C73B C74B C75B 8(6) . . . . ?
C73B C74B C75B S6B -3(5) . . . . ?
C73B C72 S6B C75B 7(3) . . . . ?
C71 C72 S6B C75B -178.1(18) . . . . ?
C74B C75B S6B C72 -2(4) . . . . ?
U3 O10 C36 O11 1.0(5) . . . . ?
U3 O10 C36 C37 -179.4(3) . . . . ?
U3 O11 C36 O10 -1.0(4) . . . . ?
U3 O11 C36 C37 179.4(4) . . . . ?
O10 C36 C37 C38A -168.7(11) . . . . ?
O11 C36 C37 C38A 11.0(12) . . . . ?
O10 C36 C37 C38B -16.9(18) . . . . ?
O11 C36 C37 C38B 162.8(17) . . . . ?
O10 C36 C37 S2B 179.4(10) . . . . ?
O11 C36 C37 S2B -1.0(11) . . . . ?
O10 C36 C37 S2A 10.0(6) . . . . ?
O11 C36 C37 S2A -170.3(4) . . . . ?
C36 C37 C38A C39A -178.6(9) . . . . ?
S2A C37 C38A C39A 2.6(16) . . . . ?
C37 C38A C39A C40A -5.3(18) . . . . ?
C38A C39A C40A S2A 5.5(15) . . . . ?
C38A C37 S2A C40A 0.4(10) . . . . ?
C36 C37 S2A C40A -178.5(5) . . . . ?
C39A C40A S2A C37 -3.5(9) . . . . ?
C36 C37 C38B C39B 159.6(19) . . . . ?
S2B C37 C38B C39B -35(3) . . . . ?
C37 C38B C39B C40B 39(4) . . . . ?
C38B C39B C40B S2B -29(5) . . . . ?
C38B C37 S2B C40B 17(3) . . . . ?
C36 C37 S2B C40B -177.6(19) . . . . ?
C39B C40B S2B C37 7(4) . . . . ?
U3 O14 C46 O15 5.9(5) . . . . ?
U3 O14 C46 C47 -171.8(4) . . . . ?
U3 O15 C46 O14 -6.0(5) . . . . ?
U3 O15 C46 C47 171.8(4) . . . . ?
U3 O12 C41 O13 -4.9(4) . . . . ?
U3 O12 C41 C42 173.3(4) . . . . ?
U3 O13 C41 O12 4.9(4) . . . . ?
U3 O13 C41 C42 -173.3(4) . . . . ?
O12 C41 C42 C43 11.8(7) . . . . ?
O13 C41 C42 C43 -170.0(5) . . . . ?
O12 C41 C42 S3 -165.9(4) . . . . ?
O13 C41 C42 S3 12.4(6) . . . . ?
C45 S3 C42 C43 -0.3(5) . . . . ?
C45 S3 C42 C41 177.6(5) . . . . ?
C41 C42 C43 C44 -177.9(5) . . . . ?
S3 C42 C43 C44 -0.2(6) . . . . ?
C42 C43 C44 C45 0.8(9) . . . . ?
C43 C44 C45 S3 -1.0(10) . . . . ?
C42 S3 C45 C44 0.8(7) . . . . ?
O14 C46 C47 C48A -174(3) . . . . ?
O15 C46 C47 C48A 8(3) . . . . ?
O14 C46 C47 C48B -1.3(13) . . . . ?
O15 C46 C47 C48B -179.1(11) . . . . ?
O14 C46 C47 S4A -1.6(13) . . . . ?
O15 C46 C47 S4A -179.4(12) . . . . ?
O14 C46 C47 S4B 178.1(4) . . . . ?
O15 C46 C47 S4B 0.3(6) . . . . ?
C46 C47 C48A C49A -180(5) . . . . ?
S4A C47 C48A C49A 7(7) . . . . ?
C47 C48A C49A C50A -3(11) . . . . ?
C48A C49A C50A S4A -2(13) . . . . ?
C48A C47 S4A C50A -7(6) . . . . ?
C46 C47 S4A C50A 179(5) . . . . ?
C49A C50A S4A C47 5(10) . . . . ?
C46 C47 C48B C49B -179.2(14) . . . . ?
S4B C47 C48B C49B 1(2) . . . . ?
C47 C48B C49B C50B -1(3) . . . . ?
C48B C49B C50B S4B 0(3) . . . . ?
C48B C47 S4B C50B -1.0(11) . . . . ?
C46 C47 S4B C50B 179.5(7) . . . . ?
C49B C50B S4B C47 0.4(16) . . . . ?
U2 O4 C16 O3 -31.2(7) . . . . ?
U2 O4 C16 C17 149.3(3) . . . . ?
U1 O3 C16 O4 -30.6(6) . . . . ?
U1 O3 C16 C17 148.9(3) . . . . ?
O4 C16 C17 C18A 171.0(16) . . . . ?
O3 C16 C17 C18A -8.5(17) . . . . ?
O4 C16 C17 S1B 172(2) . . . . ?
O3 C16 C17 S1B -8(2) . . . . ?
O4 C16 C17 C18B -27(3) . . . . ?
O3 C16 C17 C18B 153(3) . . . . ?
O4 C16 C17 S1A -1.8(6) . . . . ?
O3 C16 C17 S1A 178.7(3) . . . . ?
C16 C17 C18A C19A -177.3(11) . . . . ?
S1A C17 C18A C19A -4(2) . . . . ?
C17 C18A C19A C20A 3(3) . . . . ?
C18A C19A C20A S1A -0.8(18) . . . . ?
C18A C17 S1A C20A 3.1(15) . . . . ?
C16 C17 S1A C20A 176.5(6) . . . . ?
C19A C20A S1A C17 -1.2(10) . . . . ?
C16 C17 C18B C19B 157(3) . . . . ?
S1B C17 C18B C19B -38(5) . . . . ?
C17 C18B C19B C20B 36(7) . . . . ?
C18B C19B C20B S1B -20(8) . . . . ?
C16 C17 S1B C20B -171(3) . . . . ?
C18B C17 S1B C20B 26(4) . . . . ?
C19B C20B S1B C17 -5(6) . . . . ?

_refine_diff_density_max         2.022
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.116

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_compound10
_database_code_depnum_ccdc_archive 'CCDC 1843705'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H65 N13 O28 S5 U5'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange-yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         3066.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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

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

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

_cell_length_a                   10.668(2)
_cell_length_b                   20.152(4)
_cell_length_c                   23.297(5)
_cell_angle_alpha                109.308(3)
_cell_angle_beta                 101.972(3)
_cell_angle_gamma                93.617(3)
_cell_volume                     4576.8(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_F_000             2860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    9.017
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1879
_exptl_absorpt_correction_T_max  0.7035
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70826
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.164
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18433
_reflns_number_gt                14363
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'Superflip (Palatinus L., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+392.9660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18433
_refine_ls_number_parameters     1441
_refine_ls_number_restraints     3093
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1996
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.574(3) 0.3202(16) 0.4614(13) 0.058(4) Uani 1 1 d . U . . .
H1 H 0.548859 0.283259 0.475362 0.070 Uiso 1 1 calc R U . . .
C2 C 0.568(3) 0.3892(16) 0.4963(14) 0.060(4) Uani 1 1 d . U . . .
H2 H 0.535105 0.398922 0.532665 0.072 Uiso 1 1 calc R U . . .
C3 C 0.608(3) 0.4421(17) 0.4802(14) 0.061(4) Uani 1 1 d . U . . .
H3 H 0.611486 0.490016 0.506458 0.073 Uiso 1 1 calc R U . . .
C4 C 0.645(3) 0.4256(16) 0.4214(14) 0.056(3) Uani 1 1 d . U . . .
H4 H 0.670877 0.462311 0.407314 0.067 Uiso 1 1 calc R U . . .
C5 C 0.643(3) 0.3556(15) 0.3865(13) 0.049(3) Uani 1 1 d . U . . .
C6 C 0.671(2) 0.3326(14) 0.3249(13) 0.045(3) Uani 1 1 d . U . . .
C7 C 0.713(2) 0.3809(15) 0.2992(13) 0.046(3) Uani 1 1 d . U . . .
H7 H 0.729183 0.430320 0.322881 0.055 Uiso 1 1 calc R U . . .
C8 C 0.731(2) 0.3570(14) 0.2406(13) 0.044(3) Uani 1 1 d . U . . .
H8 H 0.761008 0.389454 0.223107 0.052 Uiso 1 1 calc R U . . .
C9 C 0.704(2) 0.2860(13) 0.2063(12) 0.037(3) Uani 1 1 d . U . . .
H9 H 0.717311 0.269145 0.165077 0.045 Uiso 1 1 calc R U . . .
C10 C 0.658(2) 0.2378(13) 0.2315(11) 0.032(2) Uani 1 1 d . U . . .
C11 C 0.624(2) 0.1633(13) 0.2035(11) 0.032(2) Uani 1 1 d . U . . .
C12 C 0.610(2) 0.1351(14) 0.1345(11) 0.036(3) Uani 1 1 d . U . . .
H12 H 0.622589 0.165697 0.112020 0.044 Uiso 1 1 calc R U . . .
C13 C 0.577(2) 0.0615(14) 0.1041(12) 0.038(3) Uani 1 1 d . U . . .
H13 H 0.561666 0.041538 0.059716 0.045 Uiso 1 1 calc R U . . .
C14 C 0.566(2) 0.0180(14) 0.1379(11) 0.037(3) Uani 1 1 d . U . . .
H14 H 0.548598 -0.032192 0.118050 0.045 Uiso 1 1 calc R U . . .
C15 C 0.582(2) 0.0498(13) 0.2018(11) 0.035(3) Uani 1 1 d . U . . .
H15A H 0.572007 0.020535 0.225659 0.042 Uiso 1 1 calc R U . . .
C16 C 0.626(2) 0.0181(11) 0.3788(9) 0.025(4) Uani 1 1 d . . . . .
C21 C 0.688(2) 0.0009(14) 0.5572(12) 0.041(3) Uani 1 1 d . U . . .
H21 H 0.665654 -0.015934 0.512687 0.049 Uiso 1 1 calc R U . . .
C22 C 0.690(2) -0.0517(15) 0.5897(11) 0.041(3) Uani 1 1 d . U . . .
H22 H 0.673634 -0.101639 0.568159 0.049 Uiso 1 1 calc R U . . .
C23 C 0.716(2) -0.0211(14) 0.6535(11) 0.039(3) Uani 1 1 d . U . . .
H23 H 0.715387 -0.050873 0.677744 0.047 Uiso 1 1 calc R U . . .
C24 C 0.744(2) 0.0510(13) 0.6838(11) 0.035(3) Uani 1 1 d . U . . .
H24 H 0.762638 0.069894 0.728304 0.042 Uiso 1 1 calc R U . . .
C25 C 0.745(2) 0.0966(13) 0.6512(10) 0.032(3) Uani 1 1 d . U . . .
C26 C 0.767(2) 0.1754(13) 0.6796(10) 0.031(2) Uani 1 1 d . U . . .
C27 C 0.772(2) 0.2079(13) 0.7442(10) 0.034(3) Uani 1 1 d . U . . .
H27 H 0.765760 0.179982 0.769588 0.041 Uiso 1 1 calc R U . . .
C28 C 0.787(2) 0.2791(14) 0.7689(11) 0.036(3) Uani 1 1 d . U . . .
H28 H 0.785005 0.301745 0.811476 0.043 Uiso 1 1 calc R U . . .
C29 C 0.804(2) 0.3192(14) 0.7332(10) 0.037(3) Uani 1 1 d . U . . .
H29 H 0.815038 0.369651 0.750457 0.045 Uiso 1 1 calc R U . . .
C30 C 0.803(2) 0.2839(14) 0.6711(10) 0.037(3) Uani 1 1 d . U . . .
C31 C 0.837(3) 0.3234(14) 0.6305(11) 0.039(3) Uani 1 1 d . U . . .
C32 C 0.883(3) 0.3947(14) 0.6535(11) 0.042(3) Uani 1 1 d . U . . .
H32 H 0.884810 0.422840 0.695521 0.050 Uiso 1 1 calc R U . . .
C33 C 0.926(3) 0.4253(14) 0.6140(11) 0.043(3) Uani 1 1 d . U . . .
H33 H 0.957635 0.474554 0.628674 0.051 Uiso 1 1 calc R U . . .
C34 C 0.921(3) 0.3828(13) 0.5536(11) 0.043(3) Uani 1 1 d . U . . .
H34 H 0.953083 0.401799 0.526268 0.052 Uiso 1 1 calc R U . . .
C35 C 0.869(3) 0.3128(13) 0.5333(11) 0.041(3) Uani 1 1 d . U . . .
H35 H 0.863167 0.284306 0.490941 0.049 Uiso 1 1 calc R U . . .
C36 C 0.911(2) 0.6172(11) 0.7136(10) 0.026(3) Uani 1 1 d . . . . .
C41 C 0.768(2) 0.4872(12) 0.8384(11) 0.033(4) Uani 1 1 d . . . . .
C46 C 1.143(2) 0.6732(11) 0.9369(10) 0.026(4) Uani 1 1 d . . . . .
C51 C 0.600(2) -0.3243(12) -0.0224(11) 0.031(3) Uani 1 1 d . U . . .
H51 H 0.628311 -0.297695 0.021237 0.038 Uiso 1 1 calc R U . . .
C52 C 0.530(2) -0.3918(12) -0.0402(11) 0.032(3) Uani 1 1 d . U . . .
H52 H 0.512712 -0.411461 -0.010253 0.038 Uiso 1 1 calc R U . . .
C53 C 0.486(2) -0.4288(13) -0.1045(11) 0.034(3) Uani 1 1 d . U . . .
H53 H 0.436638 -0.474617 -0.119002 0.040 Uiso 1 1 calc R U . . .
C54 C 0.513(2) -0.4002(12) -0.1477(11) 0.032(3) Uani 1 1 d . U . . .
H54 H 0.485413 -0.425821 -0.191498 0.038 Uiso 1 1 calc R U . . .
C55 C 0.584(2) -0.3322(12) -0.1244(10) 0.029(2) Uani 1 1 d . U . . .
C56 C 0.615(2) -0.2985(12) -0.1678(10) 0.030(2) Uani 1 1 d . U . . .
C57 C 0.607(2) -0.3362(13) -0.2298(10) 0.031(3) Uani 1 1 d . U . . .
H57 H 0.576283 -0.385665 -0.247043 0.037 Uiso 1 1 calc R U . . .
C58 C 0.646(2) -0.3004(13) -0.2676(11) 0.033(3) Uani 1 1 d . U . . .
H58 H 0.640184 -0.325340 -0.310704 0.039 Uiso 1 1 calc R U . . .
C59 C 0.691(2) -0.2308(13) -0.2418(10) 0.031(3) Uani 1 1 d . U . . .
H59 H 0.718816 -0.207150 -0.267184 0.037 Uiso 1 1 calc R U . . .
C60 C 0.700(2) -0.1906(13) -0.1766(10) 0.030(2) Uani 1 1 d . U . . .
C61 C 0.733(2) -0.1165(13) -0.1504(10) 0.031(2) Uani 1 1 d . U . . .
C62 C 0.752(2) -0.0725(13) -0.1845(11) 0.034(3) Uani 1 1 d . U . . .
H62 H 0.738248 -0.092312 -0.228786 0.041 Uiso 1 1 calc R U . . .
C63 C 0.790(2) 0.0001(13) -0.1535(10) 0.034(3) Uani 1 1 d . U . . .
H63 H 0.810244 0.028587 -0.176541 0.041 Uiso 1 1 calc R U . . .
C64 C 0.798(2) 0.0318(14) -0.0909(10) 0.034(3) Uani 1 1 d . U . . .
H64 H 0.817733 0.081772 -0.070060 0.041 Uiso 1 1 calc R U . . .
C65 C 0.775(2) -0.0159(13) -0.0587(11) 0.034(3) Uani 1 1 d . U . . .
H65 H 0.780187 0.003422 -0.014932 0.041 Uiso 1 1 calc R U . . .
C66 C 0.873(2) -0.0223(11) 0.1128(10) 0.028(4) Uani 1 1 d . . . . .
C71 C 0.928(2) -0.0185(13) 0.2915(11) 0.040(5) Uani 1 1 d . . . . .
H71 H 0.925948 0.001467 0.259704 0.048 Uiso 1 1 calc R U . . .
C72 C 0.948(2) 0.0273(15) 0.3539(12) 0.045(5) Uani 1 1 d . . . . .
H72 H 0.959006 0.077365 0.364100 0.054 Uiso 1 1 calc R U . . .
C73 C 0.953(2) -0.0012(15) 0.3994(11) 0.042(5) Uani 1 1 d . . . . .
H73 H 0.965593 0.029351 0.441680 0.050 Uiso 1 1 calc R U . . .
C74 C 0.941(3) -0.0721(16) 0.3857(12) 0.057(7) Uani 1 1 d . . . . .
H74 H 0.951907 -0.091151 0.418432 0.069 Uiso 1 1 calc R U . . .
C75 C 0.9109(18) -0.1191(12) 0.3208(9) 0.026(3) Uani 1 1 d . . . . .
C76 C 0.892(2) -0.1942(12) 0.3006(10) 0.029(3) Uani 1 1 d . U . . .
C77 C 0.872(2) -0.2294(14) 0.3437(11) 0.036(4) Uani 1 1 d . . . . .
H77 H 0.868803 -0.203079 0.385320 0.043 Uiso 1 1 calc R U . . .
C78 C 0.858(3) -0.3044(15) 0.3214(11) 0.044(6) Uani 1 1 d . . . . .
H78 H 0.852005 -0.329677 0.348895 0.053 Uiso 1 1 calc R U . . .
C79 C 0.854(3) -0.3396(15) 0.2602(11) 0.046(6) Uani 1 1 d . . . . .
H79 H 0.838301 -0.390061 0.244432 0.055 Uiso 1 1 calc R U . . .
C80 C 0.872(2) -0.3041(12) 0.2198(10) 0.028(4) Uani 1 1 d . . . . .
C81 C 0.8753(19) -0.3414(12) 0.1546(10) 0.026(4) Uani 1 1 d . . . . .
C82 C 0.876(2) -0.4148(12) 0.1298(11) 0.033(4) Uani 1 1 d . . . . .
H82 H 0.866128 -0.442779 0.154722 0.040 Uiso 1 1 calc R U . . .
C83 C 0.892(2) -0.4471(13) 0.0704(11) 0.034(4) Uani 1 1 d . . . . .
H83 H 0.896076 -0.496588 0.054036 0.041 Uiso 1 1 calc R U . . .
C84 C 0.900(2) -0.4044(12) 0.0355(10) 0.030(4) Uani 1 1 d . . . . .
H84 H 0.911957 -0.423899 -0.005810 0.036 Uiso 1 1 calc R U . . .
C85 C 0.892(2) -0.3329(12) 0.0611(10) 0.031(4) Uani 1 1 d . . . . .
H85 H 0.894662 -0.305104 0.035298 0.037 Uiso 1 1 calc R U . . .
N1 N 0.615(2) 0.3032(12) 0.4080(10) 0.044(4) Uani 1 1 d . . . . .
N2 N 0.6463(16) 0.2633(10) 0.2916(8) 0.0289(15) Uani 1 1 d . . . . .
N3 N 0.6108(17) 0.1215(10) 0.2320(8) 0.031(3) Uani 1 1 d . . . . .
N4 N 0.7179(18) 0.0700(11) 0.5882(9) 0.035(3) Uani 1 1 d . . . . .
N5 N 0.7822(16) 0.2108(10) 0.6444(8) 0.0289(15) Uani 1 1 d . . . . .
N6 N 0.8268(18) 0.2821(11) 0.5708(8) 0.032(3) Uani 1 1 d . . . . .
N7 N 0.6296(16) -0.2946(9) -0.0615(8) 0.026(3) Uani 1 1 d . . . . .
N8 N 0.6608(16) -0.2268(10) -0.1414(8) 0.0289(15) Uani 1 1 d . . . . .
N9 N 0.7452(16) -0.0864(10) -0.0878(8) 0.028(2) Uani 1 1 d . . . . .
N10 N 0.9101(16) -0.0892(10) 0.2750(8) 0.028(2) Uani 1 1 d . . . . .
N11 N 0.8881(16) -0.2326(10) 0.2406(8) 0.0289(15) Uani 1 1 d . . . . .
N12 N 0.8816(16) -0.2999(9) 0.1195(8) 0.025(3) Uani 1 1 d . . . . .
N13 N 0.334(3) 0.4234(14) 0.6575(12) 0.057(5) Uani 1 1 d . . . . .
O1 O 0.8098(15) 0.1870(8) 0.3576(7) 0.033(3) Uani 1 1 d . . . . .
O2 O 0.4676(16) 0.1593(9) 0.3365(7) 0.037(3) Uani 1 1 d . . . . .
O3 O 0.6331(15) 0.0529(8) 0.3451(6) 0.029(3) Uani 1 1 d . . . . .
O4 O 0.6418(14) 0.0416(8) 0.4382(6) 0.027(3) Uani 1 1 d . . . . .
O5 O 0.6782(15) 0.1844(9) 0.4482(7) 0.037(3) Uani 1 1 d . U . . .
O6 O 0.8801(15) 0.1345(8) 0.5180(7) 0.034(3) Uani 1 1 d . . . . .
O7 O 0.5633(15) 0.1715(9) 0.5382(7) 0.038(3) Uani 1 1 d . . . . .
O8 O 1.0521(13) 0.5229(8) 0.8026(7) 0.031(3) Uani 1 1 d . U . . .
O9 O 0.8536(15) 0.6552(8) 0.8556(7) 0.035(3) Uani 1 1 d . . . . .
O10 O 1.0023(15) 0.6534(8) 0.7609(7) 0.031(3) Uani 1 1 d . . . . .
O11 O 0.8387(14) 0.5667(8) 0.7174(7) 0.032(3) Uani 1 1 d . . . . .
O12 O 0.7513(15) 0.4988(8) 0.7871(8) 0.037(3) Uani 1 1 d . . . . .
O13 O 0.8642(15) 0.5180(8) 0.8825(7) 0.034(3) Uani 1 1 d . . . . .
O14 O 1.0669(15) 0.6233(9) 0.9381(7) 0.035(3) Uani 1 1 d . . . . .
O15 O 1.1423(14) 0.6797(8) 0.8847(7) 0.028(3) Uani 1 1 d . . . . .
O16 O 0.8995(13) -0.1914(8) -0.0399(6) 0.026(3) Uani 1 1 d . . . . .
O17 O 0.6011(13) -0.1384(7) -0.0055(6) 0.020(3) Uani 1 1 d . . . . .
O18 O 0.8577(14) -0.0541(8) 0.0556(7) 0.031(3) Uani 1 1 d . . . . .
O19 O 0.8510(15) -0.0513(8) 0.1527(7) 0.031(3) Uani 1 1 d . . . . .
O20 O 0.7985(13) -0.1970(8) 0.0611(7) 0.027(3) Uani 1 1 d . . . . .
O21 O 1.0306(14) -0.1519(8) 0.1633(7) 0.028(3) Uani 1 1 d . . . . .
O22 O 0.6934(14) -0.1836(7) 0.1599(6) 0.024(3) Uani 1 1 d . . . . .
O23 O 0.421(2) 0.3853(14) 0.6524(13) 0.081(7) Uani 1 1 d . . . . .
O24 O 0.256(3) 0.4269(16) 0.6121(13) 0.095(8) Uani 1 1 d . . . . .
O25 O 0.337(3) 0.4664(14) 0.7124(12) 0.098(9) Uani 1 1 d . . . . .
OW1 O 0.346(3) 0.2583(14) 0.5487(13) 0.102(9) Uani 1 1 d D . . . .
H1W1 H 0.374464 0.278249 0.527650 0.152 Uiso 1 1 d DR U . . .
H1W2 H 0.397333 0.231076 0.553772 0.152 Uiso 1 1 d DR U . . .
OW2 O 0.592(2) 0.4997(16) 0.6471(11) 0.092(9) Uani 1 1 d D . . . .
H2W1 H 0.542229 0.475173 0.657630 0.137 Uiso 1 1 d DR U . . .
H2W2 H 0.663400 0.499535 0.669064 0.137 Uiso 1 1 d DR U . . .
OW3A O 1.145(5) 0.154(3) 0.506(3) 0.079(12) Uani 0.47(4) 1 d D U P A 1
H3W1 H 1.202578 0.133641 0.518657 0.118 Uiso 0.47(4) 1 d DR U P A 1
H3W2 H 1.168286 0.196136 0.527401 0.118 Uiso 0.47(4) 1 d DR U P A 1
OW3B O 1.108(5) 0.181(2) 0.472(3) 0.080(12) Uani 0.53(4) 1 d D U P A 2
H3W3 H 1.096618 0.178019 0.435021 0.120 Uiso 0.53(4) 1 d DR U P A 2
H3W4 H 1.035211 0.175225 0.476945 0.120 Uiso 0.53(4) 1 d DR U P A 2
S1 S 0.5776(13) -0.0955(6) 0.2703(5) 0.035(2) Uani 0.651(19) 1 d D U P B 1
C17 C 0.598(7) -0.0627(10) 0.3491(9) 0.032(3) Uani 0.651(19) 1 d D U P B 1
C18 C 0.596(6) -0.1196(17) 0.3771(11) 0.033(3) Uani 0.651(19) 1 d D U P B 1
H18A H 0.616403 -0.113487 0.420416 0.040 Uiso 0.651(19) 1 calc R U P B 1
C19 C 0.559(7) -0.1828(12) 0.3268(13) 0.035(3) Uani 0.651(19) 1 d D U P B 1
H19A H 0.540080 -0.226369 0.332804 0.041 Uiso 0.651(19) 1 calc R U P B 1
C20 C 0.551(7) -0.1807(9) 0.2689(11) 0.035(3) Uani 0.651(19) 1 d D U P B 1
H20A H 0.532212 -0.221521 0.231767 0.042 Uiso 0.651(19) 1 calc R U P B 1
S1A S 0.591(3) -0.1120(11) 0.3896(8) 0.035(3) Uani 0.349(19) 1 d D U P B 2
C17A C 0.599(13) -0.0600(15) 0.3461(17) 0.033(3) Uani 0.349(19) 1 d D U P B 2
C18A C 0.562(10) -0.101(3) 0.2771(16) 0.034(3) Uani 0.349(19) 1 d D U P B 2
H18B H 0.544938 -0.083088 0.243976 0.041 Uiso 0.349(19) 1 calc R U P B 2
C19A C 0.558(12) -0.172(2) 0.2719(13) 0.034(3) Uani 0.349(19) 1 d D U P B 2
H19B H 0.549601 -0.208378 0.232482 0.041 Uiso 0.349(19) 1 calc R U P B 2
C20A C 0.567(13) -0.1872(14) 0.3246(17) 0.034(3) Uani 0.349(19) 1 d D U P B 2
H20B H 0.559788 -0.234097 0.325517 0.041 Uiso 0.349(19) 1 calc R U P B 2
S2 S 0.9959(9) 0.6922(6) 0.6468(4) 0.044(2) Uani 0.75(2) 1 d D U P C 1
C37 C 0.896(3) 0.6275(17) 0.6531(12) 0.043(3) Uani 0.75(2) 1 d D U P C 1
C38 C 0.797(3) 0.5884(16) 0.5934(14) 0.048(4) Uani 0.75(2) 1 d D U P C 1
H38A H 0.742428 0.544832 0.583191 0.057 Uiso 0.75(2) 1 calc R U P C 1
C39 C 0.801(2) 0.6293(17) 0.5563(11) 0.049(4) Uani 0.75(2) 1 d D U P C 1
H39A H 0.734416 0.621558 0.519681 0.059 Uiso 0.75(2) 1 calc R U P C 1
C40 C 0.903(3) 0.6807(17) 0.5739(10) 0.047(4) Uani 0.75(2) 1 d D U P C 1
H40A H 0.921543 0.707295 0.548935 0.056 Uiso 0.75(2) 1 calc R U P C 1
S2A S 0.769(3) 0.6037(17) 0.5983(14) 0.049(4) Uani 0.25(2) 1 d D U P C 2
C37A C 0.911(5) 0.633(5) 0.654(3) 0.045(3) Uani 0.25(2) 1 d D U P C 2
C38A C 1.003(6) 0.681(5) 0.639(3) 0.045(4) Uani 0.25(2) 1 d D U P C 2
H38B H 1.086356 0.704331 0.664032 0.054 Uiso 0.25(2) 1 calc R U P C 2
C39A C 0.941(6) 0.684(4) 0.582(3) 0.047(4) Uani 0.25(2) 1 d D U P C 2
H39B H 0.978080 0.714554 0.564362 0.056 Uiso 0.25(2) 1 calc R U P C 2
C40A C 0.827(5) 0.642(4) 0.551(2) 0.047(4) Uani 0.25(2) 1 d D U P C 2
H40B H 0.784109 0.634053 0.509251 0.057 Uiso 0.25(2) 1 calc R U P C 2
S3 S 0.6896(8) 0.4185(4) 0.9114(3) 0.043(2) Uani 0.816(18) 1 d D U P D 1
C42 C 0.666(2) 0.4387(13) 0.8454(9) 0.041(3) Uani 0.816(18) 1 d D U P D 1
C43 C 0.542(3) 0.4010(19) 0.7989(11) 0.042(3) Uani 0.816(18) 1 d D U P D 1
H43A H 0.511742 0.402836 0.758187 0.051 Uiso 0.816(18) 1 calc R U P D 1
C44 C 0.481(2) 0.3630(14) 0.8275(10) 0.045(4) Uani 0.816(18) 1 d D U P D 1
H44A H 0.397382 0.336448 0.807423 0.053 Uiso 0.816(18) 1 calc R U P D 1
C45 C 0.5436(19) 0.3647(13) 0.8846(10) 0.045(3) Uani 0.816(18) 1 d D U P D 1
H45A H 0.510637 0.339144 0.907277 0.054 Uiso 0.816(18) 1 calc R U P D 1
S3A S 0.570(4) 0.410(2) 0.7979(17) 0.043(4) Uani 0.184(18) 1 d D U P D 2
C42A C 0.692(6) 0.441(4) 0.863(3) 0.042(3) Uani 0.184(18) 1 d D U P D 2
C43A C 0.694(7) 0.397(4) 0.904(3) 0.043(4) Uani 0.184(18) 1 d D U P D 2
H43B H 0.759948 0.400260 0.939818 0.051 Uiso 0.184(18) 1 calc R U P D 2
C44A C 0.578(8) 0.352(4) 0.880(3) 0.044(4) Uani 0.184(18) 1 d D U P D 2
H44B H 0.553417 0.320926 0.900379 0.053 Uiso 0.184(18) 1 calc R U P D 2
C45A C 0.501(6) 0.352(4) 0.827(3) 0.044(4) Uani 0.184(18) 1 d D U P D 2
H45B H 0.417816 0.324551 0.807189 0.053 Uiso 0.184(18) 1 calc R U P D 2
S4 S 1.3518(6) 0.7767(4) 0.9876(3) 0.0291(15) Uani 0.888(14) 1 d D U P E 1
C47 C 1.2282(18) 0.7252(10) 0.9947(7) 0.028(2) Uani 0.888(14) 1 d D U P E 1
C48 C 1.214(2) 0.7461(14) 1.0608(9) 0.029(2) Uani 0.888(14) 1 d D U P E 1
H48A H 1.142421 0.732762 1.074819 0.035 Uiso 0.888(14) 1 calc R U P E 1
C49 C 1.3291(19) 0.7890(12) 1.0970(7) 0.030(2) Uani 0.888(14) 1 d D U P E 1
H49A H 1.352727 0.800545 1.141176 0.036 Uiso 0.888(14) 1 calc R U P E 1
C50 C 1.4064(18) 0.8139(11) 1.0674(7) 0.028(2) Uani 0.888(14) 1 d D U P E 1
H50A H 1.481837 0.847948 1.088234 0.034 Uiso 0.888(14) 1 calc R U P E 1
S4A S 1.244(4) 0.721(3) 1.051(2) 0.029(2) Uani 0.112(14) 1 d D U P E 2
C47A C 1.252(7) 0.746(5) 0.989(3) 0.029(2) Uani 0.112(14) 1 d D U P E 2
C48A C 1.381(8) 0.786(6) 0.997(3) 0.029(2) Uani 0.112(14) 1 d D U P E 2
H48B H 1.411758 0.798958 0.966056 0.034 Uiso 0.112(14) 1 calc R U P E 2
C49A C 1.446(6) 0.800(5) 1.058(3) 0.029(2) Uani 0.112(14) 1 d D U P E 2
H49B H 1.524311 0.832191 1.077027 0.035 Uiso 0.112(14) 1 calc R U P E 2
C50A C 1.395(6) 0.766(5) 1.091(3) 0.029(2) Uani 0.112(14) 1 d D U P E 2
H50B H 1.437363 0.766862 1.131561 0.035 Uiso 0.112(14) 1 calc R U P E 2
S5 S 0.9298(16) 0.1047(8) 0.2091(6) 0.029(3) Uani 0.468(19) 1 d D U P F 1
C67 C 0.913(7) 0.0555(12) 0.1326(11) 0.028(3) Uani 0.468(19) 1 d D U P F 1
C68 C 0.923(8) 0.100(2) 0.0931(12) 0.029(3) Uani 0.468(19) 1 d D U P F 1
H68A H 0.902981 0.084675 0.048588 0.034 Uiso 0.468(19) 1 calc R U P F 1
C69 C 0.966(6) 0.1685(17) 0.1351(15) 0.029(3) Uani 0.468(19) 1 d D U P F 1
H69A H 0.996348 0.205096 0.121872 0.034 Uiso 0.468(19) 1 calc R U P F 1
C70 C 0.964(5) 0.1815(11) 0.1955(13) 0.029(4) Uani 0.468(19) 1 d D U P F 1
H70A H 0.980361 0.227545 0.226754 0.034 Uiso 0.468(19) 1 calc R U P F 1
S5A S 0.9374(17) 0.0957(7) 0.0919(5) 0.030(3) Uani 0.532(19) 1 d D U P F 2
C67A C 0.908(6) 0.0555(12) 0.1419(14) 0.029(3) Uani 0.532(19) 1 d D U P F 2
C68A C 0.908(6) 0.107(2) 0.2051(15) 0.029(3) Uani 0.532(19) 1 d D U P F 2
H68B H 0.883861 0.096777 0.238655 0.034 Uiso 0.532(19) 1 calc R U P F 2
C69A C 0.949(5) 0.1732(15) 0.2044(11) 0.029(3) Uani 0.532(19) 1 d D U P F 2
H69B H 0.964043 0.214435 0.241019 0.035 Uiso 0.532(19) 1 calc R U P F 2
C70A C 0.968(5) 0.1773(11) 0.1502(12) 0.029(3) Uani 0.532(19) 1 d D U P F 2
H70B H 0.995730 0.220328 0.144974 0.035 Uiso 0.532(19) 1 calc R U P F 2
U1 U 0.63937(8) 0.17392(4) 0.35133(3) 0.02447(18) Uani 1 1 d . . . . .
U2 U 0.71883(8) 0.15303(5) 0.52274(4) 0.0288(2) Uani 1 1 d . . . . .
U3 U 0.94897(7) 0.58957(4) 0.82824(4) 0.02266(17) Uani 1 1 d . . . . .
U4 U 0.75177(7) -0.16706(4) -0.01978(3) 0.01875(16) Uani 1 1 d . . . . .
U5 U 0.85915(7) -0.16824(4) 0.15752(3) 0.01948(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.35(4) . ?
C1 C2 1.37(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.32(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.44(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.35(4) . ?
C5 C6 1.45(4) . ?
C6 N2 1.33(3) . ?
C6 C7 1.40(4) . ?
C7 C8 1.35(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.37(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.40(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.36(3) . ?
C10 C11 1.41(3) . ?
C11 N3 1.25(3) . ?
C11 C12 1.49(3) . ?
C12 C13 1.40(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.37(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(3) . ?
C14 H14 0.9500 . ?
C15 N3 1.36(3) . ?
C15 H15A 0.9500 . ?
C16 O3 1.22(2) . ?
C16 O4 1.27(2) . ?
C16 C17A 1.48(4) . ?
C16 C17 1.53(3) . ?
C21 N4 1.32(3) . ?
C21 C22 1.49(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.37(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.37(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9500 . ?
C25 N4 1.34(3) . ?
C25 C26 1.49(3) . ?
C26 N5 1.28(3) . ?
C26 C27 1.42(3) . ?
C27 C28 1.34(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.37(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.39(3) . ?
C29 H29 0.9500 . ?
C30 N5 1.38(3) . ?
C30 C31 1.50(3) . ?
C31 N6 1.34(3) . ?
C31 C32 1.37(4) . ?
C32 C33 1.40(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.37(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.37(4) . ?
C34 H34 0.9500 . ?
C35 N6 1.36(3) . ?
C35 H35 0.9500 . ?
C36 O10 1.27(3) . ?
C36 O11 1.28(3) . ?
C36 C37 1.47(3) . ?
C36 C37A 1.53(5) . ?
C36 U3 2.86(2) . ?
C41 O13 1.25(3) . ?
C41 O12 1.27(3) . ?
C41 C42 1.48(3) . ?
C41 C42A 1.52(6) . ?
C41 U3 2.84(2) . ?
C46 O14 1.26(2) . ?
C46 O15 1.26(2) . ?
C46 C47 1.48(2) . ?
C46 C47A 1.74(7) . ?
C46 U3 2.84(2) . ?
C51 N7 1.32(3) . ?
C51 C52 1.40(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.39(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.38(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.39(3) . ?
C54 H54 0.9500 . ?
C55 N7 1.37(3) . ?
C55 C56 1.47(3) . ?
C56 C57 1.37(3) . ?
C56 N8 1.38(3) . ?
C57 C58 1.41(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.34(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.45(3) . ?
C59 H59 0.9500 . ?
C60 N8 1.37(3) . ?
C60 C61 1.40(3) . ?
C61 N9 1.36(3) . ?
C61 C62 1.40(3) . ?
C62 C63 1.39(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.37(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.44(3) . ?
C64 H64 0.9500 . ?
C65 N9 1.34(3) . ?
C65 H65 0.9500 . ?
C66 O18 1.24(3) . ?
C66 O19 1.30(3) . ?
C66 C67A 1.48(3) . ?
C66 C67 1.49(3) . ?
C71 N10 1.34(3) . ?
C71 C72 1.40(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.36(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.35(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.45(3) . ?
C74 H74 0.9500 . ?
C75 N10 1.39(3) . ?
C75 C76 1.42(3) . ?
C76 N11 1.34(3) . ?
C76 C77 1.45(3) . ?
C77 C78 1.41(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.36(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.39(3) . ?
C79 H79 0.9500 . ?
C80 N11 1.35(3) . ?
C80 C81 1.46(3) . ?
C81 N12 1.35(3) . ?
C81 C82 1.40(3) . ?
C82 C83 1.37(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.38(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.38(3) . ?
C84 H84 0.9500 . ?
C85 N12 1.34(3) . ?
C85 H85 0.9500 . ?
N1 U1 2.56(2) . ?
N2 U1 2.621(18) . ?
N3 U1 2.569(18) . ?
N4 U2 2.611(19) . ?
N5 U2 2.601(18) . ?
N6 U2 2.55(2) . ?
N7 U4 2.579(17) . ?
N8 U4 2.622(18) . ?
N9 U4 2.613(17) . ?
N10 U5 2.591(18) . ?
N11 U5 2.643(18) . ?
N12 U5 2.549(17) . ?
N13 O24 1.23(3) . ?
N13 O23 1.24(3) . ?
N13 O25 1.28(3) . ?
O1 U1 1.789(16) . ?
O2 U1 1.779(16) . ?
O3 U1 2.391(15) . ?
O4 U2 2.402(15) . ?
O5 U2 2.013(16) . ?
O5 U1 2.143(16) . ?
O6 U2 1.802(15) . ?
O7 U2 1.805(16) . ?
O8 U3 1.817(15) . ?
O9 U3 1.753(15) . ?
O10 U3 2.460(14) . ?
O11 U3 2.480(15) . ?
O12 U3 2.496(15) . ?
O13 U3 2.452(15) . ?
O14 U3 2.449(15) . ?
O15 U3 2.470(14) . ?
O16 U4 1.788(14) . ?
O17 U4 1.800(13) . ?
O18 U4 2.397(14) . ?
O19 U5 2.403(14) . ?
O20 U5 2.071(14) . ?
O20 U4 2.136(13) . ?
O21 U5 1.807(14) . ?
O22 U5 1.791(14) . ?
OW1 H1W1 0.8222 . ?
OW1 H1W2 0.8208 . ?
OW2 H2W1 0.8288 . ?
OW2 H2W2 0.8275 . ?
OW3A H3W1 0.8212 . ?
OW3A H3W2 0.8217 . ?
OW3B H3W3 0.8214 . ?
OW3B H3W4 0.8201 . ?
S1 C17 1.692(15) . ?
S1 C20 1.710(14) . ?
C17 C18 1.50(2) . ?
C18 C19 1.38(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.349(16) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
S1A C17A 1.693(15) . ?
S1A C20A 1.711(14) . ?
C17A C18A 1.50(2) . ?
C18A C19A 1.38(2) . ?
C18A H18B 0.9500 . ?
C19A C20A 1.349(16) . ?
C19A H19B 0.9500 . ?
C20A H20B 0.9500 . ?
S2 C37 1.693(15) . ?
S2 C40 1.711(14) . ?
C37 C38 1.50(2) . ?
C38 C39 1.38(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.349(16) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
S2A C37A 1.692(15) . ?
S2A C40A 1.711(14) . ?
C37A C38A 1.50(2) . ?
C38A C39A 1.38(2) . ?
C38A H38B 0.9500 . ?
C39A C40A 1.349(16) . ?
C39A H39B 0.9500 . ?
C40A H40B 0.9500 . ?
S3 C42 1.692(15) . ?
S3 C45 1.710(14) . ?
C42 C43 1.50(2) . ?
C43 C44 1.38(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.348(16) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
S3A C42A 1.693(15) . ?
S3A C45A 1.711(14) . ?
C42A C43A 1.50(2) . ?
C43A C44A 1.38(2) . ?
C43A H43B 0.9500 . ?
C44A C45A 1.349(16) . ?
C44A H44B 0.9500 . ?
C45A H45B 0.9500 . ?
S4 C47 1.694(15) . ?
S4 C50 1.711(14) . ?
C47 C48 1.50(2) . ?
C48 C49 1.38(2) . ?
C48 H48A 0.9500 . ?
C49 C50 1.349(16) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
S4A C47A 1.692(15) . ?
S4A C50A 1.711(14) . ?
C47A C48A 1.50(2) . ?
C48A C49A 1.38(2) . ?
C48A H48B 0.9500 . ?
C49A C50A 1.349(16) . ?
C49A H49B 0.9500 . ?
C50A H50B 0.9500 . ?
S5 C67 1.693(15) . ?
S5 C70 1.711(14) . ?
C67 C68 1.50(2) . ?
C68 C69 1.38(2) . ?
C68 H68A 0.9500 . ?
C69 C70 1.349(16) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
S5A C67A 1.692(15) . ?
S5A C70A 1.710(14) . ?
C67A C68A 1.50(2) . ?
C68A C69A 1.38(2) . ?
C68A H68B 0.9500 . ?
C69A C70A 1.349(16) . ?
C69A H69B 0.9500 . ?
C70A H70B 0.9500 . ?
U1 U2 4.0737(13) . ?
U4 U5 4.0595(12) . ?

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
N1 C1 C2 122(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 121(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 118(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 121(3) . . ?
N1 C5 C6 116(2) . . ?
C4 C5 C6 123(3) . . ?
N2 C6 C7 120(3) . . ?
N2 C6 C5 117(2) . . ?
C7 C6 C5 122(3) . . ?
C8 C7 C6 120(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 121(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 118(2) . . ?
N2 C10 C11 113(2) . . ?
C9 C10 C11 129(2) . . ?
N3 C11 C10 126(2) . . ?
N3 C11 C12 120(2) . . ?
C10 C11 C12 114(2) . . ?
C13 C12 C11 117(2) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C14 C13 C12 120(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 118(2) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N3 C15 C14 123(2) . . ?
N3 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
O3 C16 O4 127(2) . . ?
O3 C16 C17A 115(2) . . ?
O4 C16 C17A 118(2) . . ?
O3 C16 C17 118.8(18) . . ?
O4 C16 C17 114.0(17) . . ?
N4 C21 C22 122(2) . . ?
N4 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 114(2) . . ?
C23 C22 H22 123.2 . . ?
C21 C22 H22 123.2 . . ?
C22 C23 C24 122(2) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C25 121(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
N4 C25 C24 119(2) . . ?
N4 C25 C26 115(2) . . ?
C24 C25 C26 125(2) . . ?
N5 C26 C27 123(2) . . ?
N5 C26 C25 118(2) . . ?
C27 C26 C25 119(2) . . ?
C28 C27 C26 119(2) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 121(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 118(2) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
N5 C30 C29 122(2) . . ?
N5 C30 C31 116.2(19) . . ?
C29 C30 C31 121(2) . . ?
N6 C31 C32 123(2) . . ?
N6 C31 C30 114(2) . . ?
C32 C31 C30 123(2) . . ?
C31 C32 C33 119(2) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 119(3) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 119(2) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
N6 C35 C34 123(2) . . ?
N6 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
O10 C36 O11 119.1(19) . . ?
O10 C36 C37 121.5(19) . . ?
O11 C36 C37 119.1(18) . . ?
O10 C36 C37A 115(2) . . ?
O11 C36 C37A 125(3) . . ?
O10 C36 U3 59.1(11) . . ?
O11 C36 U3 60.0(11) . . ?
C37 C36 U3 176(2) . . ?
C37A C36 U3 172(2) . . ?
O13 C41 O12 121(2) . . ?
O13 C41 C42 121(2) . . ?
O12 C41 C42 118(2) . . ?
O13 C41 C42A 104(2) . . ?
O12 C41 C42A 135(2) . . ?
O13 C41 U3 59.4(11) . . ?
O12 C41 U3 61.4(11) . . ?
C42 C41 U3 175.1(18) . . ?
C42A C41 U3 164(2) . . ?
O14 C46 O15 118.6(19) . . ?
O14 C46 C47 121.9(18) . . ?
O15 C46 C47 119.5(18) . . ?
O14 C46 C47A 139(2) . . ?
O15 C46 C47A 103(2) . . ?
O14 C46 U3 59.1(10) . . ?
O15 C46 U3 60.1(10) . . ?
C47 C46 U3 170.5(16) . . ?
C47A C46 U3 159(2) . . ?
N7 C51 C52 125(2) . . ?
N7 C51 H51 117.5 . . ?
C52 C51 H51 117.5 . . ?
C53 C52 C51 116(2) . . ?
C53 C52 H52 121.9 . . ?
C51 C52 H52 121.9 . . ?
C54 C53 C52 121(2) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C55 117(2) . . ?
C53 C54 H54 121.3 . . ?
C55 C54 H54 121.3 . . ?
N7 C55 C54 123(2) . . ?
N7 C55 C56 116.9(19) . . ?
C54 C55 C56 120(2) . . ?
C57 C56 N8 122(2) . . ?
C57 C56 C55 123(2) . . ?
N8 C56 C55 115.6(19) . . ?
C56 C57 C58 119(2) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
C59 C58 C57 119(2) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 122(2) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
N8 C60 C61 119(2) . . ?
N8 C60 C59 117(2) . . ?
C61 C60 C59 123(2) . . ?
N9 C61 C62 119(2) . . ?
N9 C61 C60 116.4(19) . . ?
C62 C61 C60 125(2) . . ?
C63 C62 C61 120(2) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 122(2) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 115(2) . . ?
C63 C64 H64 122.3 . . ?
C65 C64 H64 122.3 . . ?
N9 C65 C64 123(2) . . ?
N9 C65 H65 118.6 . . ?
C64 C65 H65 118.6 . . ?
O18 C66 O19 125(2) . . ?
O18 C66 C67A 122(2) . . ?
O19 C66 C67A 112.2(18) . . ?
O18 C66 C67 113.5(19) . . ?
O19 C66 C67 121(2) . . ?
N10 C71 C72 123(2) . . ?
N10 C71 H71 118.7 . . ?
C72 C71 H71 118.7 . . ?
C73 C72 C71 119(3) . . ?
C73 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C74 C73 C72 121(2) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 119(3) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
N10 C75 C76 116.8(19) . . ?
N10 C75 C74 118(2) . . ?
C76 C75 C74 125(2) . . ?
N11 C76 C75 119.7(19) . . ?
N11 C76 C77 120(2) . . ?
C75 C76 C77 120(2) . . ?
C78 C77 C76 118(2) . . ?
C78 C77 H77 121.2 . . ?
C76 C77 H77 121.2 . . ?
C79 C78 C77 119(2) . . ?
C79 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
C78 C79 C80 122(3) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 H79 119.0 . . ?
N11 C80 C79 120(2) . . ?
N11 C80 C81 117.6(18) . . ?
C79 C80 C81 123(2) . . ?
N12 C81 C82 121(2) . . ?
N12 C81 C80 115.7(19) . . ?
C82 C81 C80 122.9(19) . . ?
C83 C82 C81 121(2) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C84 117(2) . . ?
C82 C83 H83 121.7 . . ?
C84 C83 H83 121.7 . . ?
C83 C84 C85 120(2) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 H84 120.2 . . ?
N12 C85 C84 125(2) . . ?
N12 C85 H85 117.6 . . ?
C84 C85 H85 117.6 . . ?
C1 N1 C5 119(2) . . ?
C1 N1 U1 119.3(19) . . ?
C5 N1 U1 122.2(17) . . ?
C6 N2 C10 121(2) . . ?
C6 N2 U1 118.4(16) . . ?
C10 N2 U1 118.1(15) . . ?
C11 N3 C15 122(2) . . ?
C11 N3 U1 118.3(16) . . ?
C15 N3 U1 119.7(15) . . ?
C21 N4 C25 121(2) . . ?
C21 N4 U2 117.7(15) . . ?
C25 N4 U2 121.2(16) . . ?
C26 N5 C30 118(2) . . ?
C26 N5 U2 122.0(16) . . ?
C30 N5 U2 118.5(14) . . ?
C31 N6 C35 117(2) . . ?
C31 N6 U2 124.0(16) . . ?
C35 N6 U2 118.7(15) . . ?
C51 N7 C55 117.1(19) . . ?
C51 N7 U4 120.5(14) . . ?
C55 N7 U4 122.2(14) . . ?
C60 N8 C56 120.6(19) . . ?
C60 N8 U4 115.7(14) . . ?
C56 N8 U4 120.2(14) . . ?
C65 N9 C61 120.8(19) . . ?
C65 N9 U4 118.7(14) . . ?
C61 N9 U4 119.6(15) . . ?
C71 N10 C75 119.4(19) . . ?
C71 N10 U5 119.6(14) . . ?
C75 N10 U5 120.9(14) . . ?
C76 N11 C80 121.4(19) . . ?
C76 N11 U5 118.5(15) . . ?
C80 N11 U5 118.7(13) . . ?
C85 N12 C81 116.1(19) . . ?
C85 N12 U5 120.4(14) . . ?
C81 N12 U5 123.4(14) . . ?
O24 N13 O23 123(3) . . ?
O24 N13 O25 120(3) . . ?
O23 N13 O25 117(3) . . ?
C16 O3 U1 138.7(14) . . ?
C16 O4 U2 137.0(13) . . ?
U2 O5 U1 157.1(8) . . ?
C36 O10 U3 94.5(12) . . ?
C36 O11 U3 93.4(12) . . ?
C41 O12 U3 92.0(13) . . ?
C41 O13 U3 94.6(14) . . ?
C46 O14 U3 94.6(12) . . ?
C46 O15 U3 93.6(12) . . ?
C66 O18 U4 136.6(14) . . ?
C66 O19 U5 133.8(13) . . ?
U5 O20 U4 149.5(8) . . ?
H1W1 OW1 H1W2 104.3 . . ?
H2W1 OW2 H2W2 102.7 . . ?
H3W1 OW3A H3W2 104.2 . . ?
H3W3 OW3B H3W4 104.4 . . ?
C17 S1 C20 91.3(7) . . ?
C18 C17 C16 131.8(18) . . ?
C18 C17 S1 112.9(9) . . ?
C16 C17 S1 115.1(15) . . ?
C19 C18 C17 105.4(14) . . ?
C19 C18 H18A 127.3 . . ?
C17 C18 H18A 127.3 . . ?
C20 C19 C18 117.9(15) . . ?
C20 C19 H19A 121.1 . . ?
C18 C19 H19A 121.0 . . ?
C19 C20 S1 111.8(12) . . ?
C19 C20 H20A 124.1 . . ?
S1 C20 H20A 124.1 . . ?
C17A S1A C20A 91.2(7) . . ?
C16 C17A C18A 129(3) . . ?
C16 C17A S1A 118(2) . . ?
C18A C17A S1A 112.6(10) . . ?
C19A C18A C17A 105.3(14) . . ?
C19A C18A H18B 127.4 . . ?
C17A C18A H18B 127.4 . . ?
C20A C19A C18A 117.9(16) . . ?
C20A C19A H19B 121.1 . . ?
C18A C19A H19B 121.1 . . ?
C19A C20A S1A 111.8(12) . . ?
C19A C20A H20B 124.1 . . ?
S1A C20A H20B 124.1 . . ?
C37 S2 C40 91.2(7) . . ?
C36 C37 C38 127.7(18) . . ?
C36 C37 S2 119.6(16) . . ?
C38 C37 S2 112.7(9) . . ?
C39 C38 C37 105.0(14) . . ?
C39 C38 H38A 127.5 . . ?
C37 C38 H38A 127.5 . . ?
C40 C39 C38 117.6(15) . . ?
C40 C39 H39A 121.2 . . ?
C38 C39 H39A 121.2 . . ?
C39 C40 S2 111.7(12) . . ?
C39 C40 H40A 124.2 . . ?
S2 C40 H40A 124.2 . . ?
C37A S2A C40A 91.1(7) . . ?
C38A C37A C36 132(3) . . ?
C38A C37A S2A 113.0(10) . . ?
C36 C37A S2A 114(3) . . ?
C39A C38A C37A 105.6(14) . . ?
C39A C38A H38B 127.2 . . ?
C37A C38A H38B 127.2 . . ?
C40A C39A C38A 117.8(16) . . ?
C40A C39A H39B 121.1 . . ?
C38A C39A H39B 121.1 . . ?
C39A C40A S2A 111.5(13) . . ?
C39A C40A H40B 124.2 . . ?
S2A C40A H40B 124.2 . . ?
C42 S3 C45 91.3(7) . . ?
C41 C42 C43 127.7(17) . . ?
C41 C42 S3 119.2(16) . . ?
C43 C42 S3 113.0(9) . . ?
C44 C43 C42 105.7(14) . . ?
C44 C43 H43A 127.2 . . ?
C42 C43 H43A 127.2 . . ?
C45 C44 C43 118.0(15) . . ?
C45 C44 H44A 121.0 . . ?
C43 C44 H44A 121.0 . . ?
C44 C45 S3 111.9(12) . . ?
C44 C45 H45A 124.1 . . ?
S3 C45 H45A 124.1 . . ?
C42A S3A C45A 91.1(7) . . ?
C43A C42A C41 149(4) . . ?
C43A C42A S3A 112.7(10) . . ?
C41 C42A S3A 94(3) . . ?
C44A C43A C42A 105.4(14) . . ?
C44A C43A H43B 127.3 . . ?
C42A C43A H43B 127.3 . . ?
C45A C44A C43A 118.0(15) . . ?
C45A C44A H44B 121.0 . . ?
C43A C44A H44B 121.0 . . ?
C44A C45A S3A 111.7(13) . . ?
C44A C45A H45B 124.1 . . ?
S3A C45A H45B 124.2 . . ?
C47 S4 C50 91.1(7) . . ?
C46 C47 C48 129.1(15) . . ?
C46 C47 S4 118.1(13) . . ?
C48 C47 S4 112.4(9) . . ?
C49 C48 C47 104.9(14) . . ?
C49 C48 H48A 127.5 . . ?
C47 C48 H48A 127.5 . . ?
C50 C49 C48 117.6(15) . . ?
C50 C49 H49A 121.2 . . ?
C48 C49 H49A 121.2 . . ?
C49 C50 S4 111.7(12) . . ?
C49 C50 H50A 124.1 . . ?
S4 C50 H50A 124.1 . . ?
C47A S4A C50A 91.3(7) . . ?
C48A C47A S4A 112.8(10) . . ?
C48A C47A C46 141(6) . . ?
S4A C47A C46 92(3) . . ?
C49A C48A C47A 105.3(14) . . ?
C49A C48A H48B 127.4 . . ?
C47A C48A H48B 127.4 . . ?
C50A C49A C48A 117.7(16) . . ?
C50A C49A H49B 121.1 . . ?
C48A C49A H49B 121.1 . . ?
C49A C50A S4A 111.7(13) . . ?
C49A C50A H50B 124.1 . . ?
S4A C50A H50B 124.1 . . ?
C67 S5 C70 91.3(7) . . ?
C66 C67 C68 129(2) . . ?
C66 C67 S5 117.5(19) . . ?
C68 C67 S5 112.8(10) . . ?
C69 C68 C67 105.3(14) . . ?
C69 C68 H68A 127.4 . . ?
C67 C68 H68A 127.4 . . ?
C70 C69 C68 117.6(16) . . ?
C70 C69 H69A 121.2 . . ?
C68 C69 H69A 121.2 . . ?
C69 C70 S5 111.7(12) . . ?
C69 C70 H70A 124.1 . . ?
S5 C70 H70A 124.1 . . ?
C67A S5A C70A 91.3(7) . . ?
C66 C67A C68A 133(2) . . ?
C66 C67A S5A 114.0(17) . . ?
C68A C67A S5A 112.9(9) . . ?
C69A C68A C67A 105.5(14) . . ?
C69A C68A H68B 127.3 . . ?
C67A C68A H68B 127.3 . . ?
C70A C69A C68A 118.0(15) . . ?
C70A C69A H69B 121.0 . . ?
C68A C69A H69B 121.0 . . ?
C69A C70A S5A 111.8(12) . . ?
C69A C70A H70B 124.1 . . ?
S5A C70A H70B 124.1 . . ?
O2 U1 O1 174.0(7) . . ?
O2 U1 O5 96.5(6) . . ?
O1 U1 O5 89.5(6) . . ?
O2 U1 O3 86.6(7) . . ?
O1 U1 O3 94.2(6) . . ?
O5 U1 O3 78.0(5) . . ?
O2 U1 N1 84.2(7) . . ?
O1 U1 N1 97.8(7) . . ?
O5 U1 N1 76.0(6) . . ?
O3 U1 N1 151.1(6) . . ?
O2 U1 N3 87.1(6) . . ?
O1 U1 N3 87.0(6) . . ?
O5 U1 N3 161.6(6) . . ?
O3 U1 N3 84.3(5) . . ?
N1 U1 N3 122.4(6) . . ?
O2 U1 N2 95.3(6) . . ?
O1 U1 N2 80.7(6) . . ?
O5 U1 N2 134.5(6) . . ?
O3 U1 N2 146.6(5) . . ?
N1 U1 N2 61.8(6) . . ?
N3 U1 N2 62.5(6) . . ?
O2 U1 U2 97.3(5) . . ?
O1 U1 U2 88.5(5) . . ?
O5 U1 U2 11.1(4) . . ?
O3 U1 U2 67.0(3) . . ?
N1 U1 U2 87.1(5) . . ?
N3 U1 U2 150.6(4) . . ?
N2 U1 U2 144.9(4) . . ?
O6 U2 O7 172.2(7) . . ?
O6 U2 O5 97.1(7) . . ?
O7 U2 O5 90.4(7) . . ?
O6 U2 O4 87.0(6) . . ?
O7 U2 O4 96.7(6) . . ?
O5 U2 O4 78.3(6) . . ?
O6 U2 N6 83.9(6) . . ?
O7 U2 N6 95.5(7) . . ?
O5 U2 N6 78.8(6) . . ?
O4 U2 N6 154.0(5) . . ?
O6 U2 N5 93.7(6) . . ?
O7 U2 N5 79.2(6) . . ?
O5 U2 N5 138.1(6) . . ?
O4 U2 N5 142.8(5) . . ?
N6 U2 N5 62.3(6) . . ?
O6 U2 N4 87.5(6) . . ?
O7 U2 N4 86.3(7) . . ?
O5 U2 N4 158.6(6) . . ?
O4 U2 N4 81.1(5) . . ?
N6 U2 N4 122.6(6) . . ?
N5 U2 N4 61.8(6) . . ?
O6 U2 U1 92.4(5) . . ?
O7 U2 U1 95.3(5) . . ?
O5 U2 U1 11.8(4) . . ?
O4 U2 U1 67.1(3) . . ?
N6 U2 U1 89.0(4) . . ?
N5 U2 U1 149.8(4) . . ?
N4 U2 U1 148.2(4) . . ?
O9 U3 O8 177.9(7) . . ?
O9 U3 O14 86.0(6) . . ?
O8 U3 O14 92.0(6) . . ?
O9 U3 O13 90.8(7) . . ?
O8 U3 O13 88.9(6) . . ?
O14 U3 O13 66.9(5) . . ?
O9 U3 O10 87.8(6) . . ?
O8 U3 O10 92.8(6) . . ?
O14 U3 O10 121.9(5) . . ?
O13 U3 O10 171.0(5) . . ?
O9 U3 O15 88.2(6) . . ?
O8 U3 O15 90.1(6) . . ?
O14 U3 O15 52.4(5) . . ?
O13 U3 O15 119.2(5) . . ?
O10 U3 O15 69.7(5) . . ?
O9 U3 O11 92.0(6) . . ?
O8 U3 O11 89.9(6) . . ?
O14 U3 O11 174.5(5) . . ?
O13 U3 O11 118.3(5) . . ?
O10 U3 O11 52.9(5) . . ?
O15 U3 O11 122.5(5) . . ?
O9 U3 O12 89.3(7) . . ?
O8 U3 O12 92.2(6) . . ?
O14 U3 O12 119.2(5) . . ?
O13 U3 O12 52.5(5) . . ?
O10 U3 O12 118.5(5) . . ?
O15 U3 O12 171.3(5) . . ?
O11 U3 O12 65.9(5) . . ?
O9 U3 C41 89.4(7) . . ?
O8 U3 C41 91.3(6) . . ?
O14 U3 C41 92.7(6) . . ?
O13 U3 C41 26.0(6) . . ?
O10 U3 C41 145.0(6) . . ?
O15 U3 C41 145.1(6) . . ?
O11 U3 C41 92.4(6) . . ?
O12 U3 C41 26.6(6) . . ?
O9 U3 C46 84.6(7) . . ?
O8 U3 C46 93.4(6) . . ?
O14 U3 C46 26.3(5) . . ?
O13 U3 C46 93.2(6) . . ?
O10 U3 C46 95.6(5) . . ?
O15 U3 C46 26.3(5) . . ?
O11 U3 C46 148.4(5) . . ?
O12 U3 C46 145.1(6) . . ?
C41 U3 C46 118.8(6) . . ?
O9 U3 C36 89.4(6) . . ?
O8 U3 C36 92.0(6) . . ?
O14 U3 C36 148.2(6) . . ?
O13 U3 C36 144.7(6) . . ?
O10 U3 C36 26.4(5) . . ?
O15 U3 C36 96.0(5) . . ?
O11 U3 C36 26.5(5) . . ?
O12 U3 C36 92.2(6) . . ?
C41 U3 C36 118.8(7) . . ?
C46 U3 C36 121.9(6) . . ?
O16 U4 O17 174.1(6) . . ?
O16 U4 O20 91.3(6) . . ?
O17 U4 O20 94.5(6) . . ?
O16 U4 O18 92.3(6) . . ?
O17 U4 O18 87.5(6) . . ?
O20 U4 O18 81.3(5) . . ?
O16 U4 N7 96.1(6) . . ?
O17 U4 N7 86.2(6) . . ?
O20 U4 N7 78.3(5) . . ?
O18 U4 N7 158.0(5) . . ?
O16 U4 N9 87.8(6) . . ?
O17 U4 N9 86.4(5) . . ?
O20 U4 N9 158.5(6) . . ?
O18 U4 N9 77.3(5) . . ?
N7 U4 N9 123.2(6) . . ?
O16 U4 N8 81.8(6) . . ?
O17 U4 N8 94.5(5) . . ?
O20 U4 N8 139.2(6) . . ?
O18 U4 N8 138.9(6) . . ?
N7 U4 N8 62.7(6) . . ?
N9 U4 N8 61.9(6) . . ?
O16 U4 U5 95.2(4) . . ?
O17 U4 U5 90.1(4) . . ?
O20 U4 U5 15.0(4) . . ?
O18 U4 U5 66.7(4) . . ?
N7 U4 U5 92.2(4) . . ?
N9 U4 U5 143.9(4) . . ?
N8 U4 U5 154.1(4) . . ?
O22 U5 O21 174.3(6) . . ?
O22 U5 O20 88.6(6) . . ?
O21 U5 O20 97.0(6) . . ?
O22 U5 O19 95.5(6) . . ?
O21 U5 O19 86.2(6) . . ?
O20 U5 O19 81.8(5) . . ?
O22 U5 N12 93.9(6) . . ?
O21 U5 N12 86.4(6) . . ?
O20 U5 N12 77.7(5) . . ?
O19 U5 N12 157.2(5) . . ?
O22 U5 N10 88.4(6) . . ?
O21 U5 N10 86.7(6) . . ?
O20 U5 N10 159.0(6) . . ?
O19 U5 N10 77.8(5) . . ?
N12 U5 N10 123.2(5) . . ?
O22 U5 N11 80.9(6) . . ?
O21 U5 N11 94.3(6) . . ?
O20 U5 N11 137.3(6) . . ?
O19 U5 N11 140.1(5) . . ?
N12 U5 N11 62.1(6) . . ?
N10 U5 N11 62.4(6) . . ?
O22 U5 U4 91.2(4) . . ?
O21 U5 U4 94.5(4) . . ?
O20 U5 U4 15.5(4) . . ?
O19 U5 U4 66.4(4) . . ?
N12 U5 U4 92.8(4) . . ?
N10 U5 U4 144.0(4) . . ?
N11 U5 U4 152.7(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
N1 C1 C2 C3 -3(5) . . . . ?
C1 C2 C3 C4 6(5) . . . . ?
C2 C3 C4 C5 -3(4) . . . . ?
C3 C4 C5 N1 -4(4) . . . . ?
C3 C4 C5 C6 176(3) . . . . ?
N1 C5 C6 N2 10(3) . . . . ?
C4 C5 C6 N2 -170(2) . . . . ?
N1 C5 C6 C7 -174(2) . . . . ?
C4 C5 C6 C7 6(4) . . . . ?
N2 C6 C7 C8 -1(4) . . . . ?
C5 C6 C7 C8 -177(2) . . . . ?
C6 C7 C8 C9 1(4) . . . . ?
C7 C8 C9 C10 0(4) . . . . ?
C8 C9 C10 N2 -3(3) . . . . ?
C8 C9 C10 C11 179(2) . . . . ?
N2 C10 C11 N3 -15(3) . . . . ?
C9 C10 C11 N3 164(2) . . . . ?
N2 C10 C11 C12 168.0(18) . . . . ?
C9 C10 C11 C12 -14(3) . . . . ?
N3 C11 C12 C13 2(3) . . . . ?
C10 C11 C12 C13 180(2) . . . . ?
C11 C12 C13 C14 -4(3) . . . . ?
C12 C13 C14 C15 4(3) . . . . ?
C13 C14 C15 N3 -2(3) . . . . ?
N4 C21 C22 C23 4(3) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C22 C23 C24 C25 1(4) . . . . ?
C23 C24 C25 N4 0(3) . . . . ?
C23 C24 C25 C26 176(2) . . . . ?
N4 C25 C26 N5 -13(3) . . . . ?
C24 C25 C26 N5 171(2) . . . . ?
N4 C25 C26 C27 168.4(19) . . . . ?
C24 C25 C26 C27 -8(3) . . . . ?
N5 C26 C27 C28 4(3) . . . . ?
C25 C26 C27 C28 -177(2) . . . . ?
C26 C27 C28 C29 -4(3) . . . . ?
C27 C28 C29 C30 1(4) . . . . ?
C28 C29 C30 N5 2(4) . . . . ?
C28 C29 C30 C31 -172(2) . . . . ?
N5 C30 C31 N6 8(3) . . . . ?
C29 C30 C31 N6 -177(2) . . . . ?
N5 C30 C31 C32 -168(2) . . . . ?
C29 C30 C31 C32 7(4) . . . . ?
N6 C31 C32 C33 -3(4) . . . . ?
C30 C31 C32 C33 173(2) . . . . ?
C31 C32 C33 C34 0(4) . . . . ?
C32 C33 C34 C35 3(4) . . . . ?
C33 C34 C35 N6 -3(4) . . . . ?
N7 C51 C52 C53 -2(3) . . . . ?
C51 C52 C53 C54 1(3) . . . . ?
C52 C53 C54 C55 -1(3) . . . . ?
C53 C54 C55 N7 2(3) . . . . ?
C53 C54 C55 C56 -180(2) . . . . ?
N7 C55 C56 C57 162(2) . . . . ?
C54 C55 C56 C57 -16(3) . . . . ?
N7 C55 C56 N8 -15(3) . . . . ?
C54 C55 C56 N8 167.1(19) . . . . ?
N8 C56 C57 C58 0(3) . . . . ?
C55 C56 C57 C58 -176.7(19) . . . . ?
C56 C57 C58 C59 1(3) . . . . ?
C57 C58 C59 C60 -1(3) . . . . ?
C58 C59 C60 N8 1(3) . . . . ?
C58 C59 C60 C61 -173(2) . . . . ?
N8 C60 C61 N9 11(3) . . . . ?
C59 C60 C61 N9 -176.1(19) . . . . ?
N8 C60 C61 C62 -168(2) . . . . ?
C59 C60 C61 C62 5(3) . . . . ?
N9 C61 C62 C63 4(3) . . . . ?
C60 C61 C62 C63 -177(2) . . . . ?
C61 C62 C63 C64 -6(4) . . . . ?
C62 C63 C64 C65 5(3) . . . . ?
C63 C64 C65 N9 -1(3) . . . . ?
N10 C71 C72 C73 1(4) . . . . ?
C71 C72 C73 C74 1(4) . . . . ?
C72 C73 C74 C75 -5(4) . . . . ?
C73 C74 C75 N10 7(4) . . . . ?
C73 C74 C75 C76 -178(2) . . . . ?
N10 C75 C76 N11 7(3) . . . . ?
C74 C75 C76 N11 -168(2) . . . . ?
N10 C75 C76 C77 -170.6(18) . . . . ?
C74 C75 C76 C77 15(3) . . . . ?
N11 C76 C77 C78 5(3) . . . . ?
C75 C76 C77 C78 -178(2) . . . . ?
C76 C77 C78 C79 -5(4) . . . . ?
C77 C78 C79 C80 5(4) . . . . ?
C78 C79 C80 N11 -3(4) . . . . ?
C78 C79 C80 C81 176(2) . . . . ?
N11 C80 C81 N12 -6(3) . . . . ?
C79 C80 C81 N12 174(2) . . . . ?
N11 C80 C81 C82 171.7(19) . . . . ?
C79 C80 C81 C82 -8(3) . . . . ?
N12 C81 C82 C83 4(3) . . . . ?
C80 C81 C82 C83 -174(2) . . . . ?
C81 C82 C83 C84 -3(3) . . . . ?
C82 C83 C84 C85 -1(3) . . . . ?
C83 C84 C85 N12 3(4) . . . . ?
C2 C1 N1 C5 -4(4) . . . . ?
C2 C1 N1 U1 175(2) . . . . ?
C4 C5 N1 C1 7(4) . . . . ?
C6 C5 N1 C1 -173(2) . . . . ?
C4 C5 N1 U1 -172(2) . . . . ?
C6 C5 N1 U1 8(3) . . . . ?
C7 C6 N2 C10 -2(3) . . . . ?
C5 C6 N2 C10 174(2) . . . . ?
C7 C6 N2 U1 161.1(18) . . . . ?
C5 C6 N2 U1 -23(3) . . . . ?
C9 C10 N2 C6 3(3) . . . . ?
C11 C10 N2 C6 -178(2) . . . . ?
C9 C10 N2 U1 -159.3(15) . . . . ?
C11 C10 N2 U1 19(2) . . . . ?
C10 C11 N3 C15 -178(2) . . . . ?
C12 C11 N3 C15 -1(3) . . . . ?
C10 C11 N3 U1 2(3) . . . . ?
C12 C11 N3 U1 179.4(14) . . . . ?
C14 C15 N3 C11 0(3) . . . . ?
C14 C15 N3 U1 -179.5(16) . . . . ?
C22 C21 N4 C25 -3(3) . . . . ?
C22 C21 N4 U2 177.7(17) . . . . ?
C24 C25 N4 C21 1(3) . . . . ?
C26 C25 N4 C21 -176(2) . . . . ?
C24 C25 N4 U2 -179.8(15) . . . . ?
C26 C25 N4 U2 4(2) . . . . ?
C27 C26 N5 C30 -1(3) . . . . ?
C25 C26 N5 C30 -179.5(19) . . . . ?
C27 C26 N5 U2 -165.2(16) . . . . ?
C25 C26 N5 U2 16(3) . . . . ?
C29 C30 N5 C26 -2(3) . . . . ?
C31 C30 N5 C26 173(2) . . . . ?
C29 C30 N5 U2 162.5(18) . . . . ?
C31 C30 N5 U2 -22(3) . . . . ?
C32 C31 N6 C35 3(4) . . . . ?
C30 C31 N6 C35 -173(2) . . . . ?
C32 C31 N6 U2 -172.5(19) . . . . ?
C30 C31 N6 U2 11(3) . . . . ?
C34 C35 N6 C31 0(4) . . . . ?
C34 C35 N6 U2 176(2) . . . . ?
C52 C51 N7 C55 3(3) . . . . ?
C52 C51 N7 U4 177.4(17) . . . . ?
C54 C55 N7 C51 -3(3) . . . . ?
C56 C55 N7 C51 179.1(19) . . . . ?
C54 C55 N7 U4 -177.6(16) . . . . ?
C56 C55 N7 U4 4(3) . . . . ?
C61 C60 N8 C56 173.6(19) . . . . ?
C59 C60 N8 C56 0(3) . . . . ?
C61 C60 N8 U4 -27(2) . . . . ?
C59 C60 N8 U4 159.0(14) . . . . ?
C57 C56 N8 C60 0(3) . . . . ?
C55 C56 N8 C60 176.5(18) . . . . ?
C57 C56 N8 U4 -158.1(16) . . . . ?
C55 C56 N8 U4 18(2) . . . . ?
C64 C65 N9 C61 -1(3) . . . . ?
C64 C65 N9 U4 167.8(16) . . . . ?
C62 C61 N9 C65 0(3) . . . . ?
C60 C61 N9 C65 -179(2) . . . . ?
C62 C61 N9 U4 -169.4(15) . . . . ?
C60 C61 N9 U4 12(2) . . . . ?
C72 C71 N10 C75 1(3) . . . . ?
C72 C71 N10 U5 176.4(18) . . . . ?
C76 C75 N10 C71 -180(2) . . . . ?
C74 C75 N10 C71 -5(3) . . . . ?
C76 C75 N10 U5 5(2) . . . . ?
C74 C75 N10 U5 179.6(17) . . . . ?
C75 C76 N11 C80 179.3(19) . . . . ?
C77 C76 N11 C80 -4(3) . . . . ?
C75 C76 N11 U5 -14(2) . . . . ?
C77 C76 N11 U5 163.0(15) . . . . ?
C79 C80 N11 C76 3(3) . . . . ?
C81 C80 N11 C76 -176.8(18) . . . . ?
C79 C80 N11 U5 -163.8(17) . . . . ?
C81 C80 N11 U5 17(2) . . . . ?
C84 C85 N12 C81 -2(3) . . . . ?
C84 C85 N12 U5 -177.7(17) . . . . ?
C82 C81 N12 C85 -2(3) . . . . ?
C80 C81 N12 C85 176.1(18) . . . . ?
C82 C81 N12 U5 174.1(15) . . . . ?
C80 C81 N12 U5 -8(2) . . . . ?
O4 C16 O3 U1 -14(4) . . . . ?
C17A C16 O3 U1 168(6) . . . . ?
C17 C16 O3 U1 168(4) . . . . ?
O3 C16 O4 U2 -10(4) . . . . ?
C17A C16 O4 U2 168(6) . . . . ?
C17 C16 O4 U2 168(3) . . . . ?
O11 C36 O10 U3 -2(2) . . . . ?
C37 C36 O10 U3 -176(2) . . . . ?
C37A C36 O10 U3 -175(5) . . . . ?
O10 C36 O11 U3 1.8(19) . . . . ?
C37 C36 O11 U3 176(2) . . . . ?
C37A C36 O11 U3 174(5) . . . . ?
O13 C41 O12 U3 -3(2) . . . . ?
C42 C41 O12 U3 174(2) . . . . ?
C42A C41 O12 U3 177(5) . . . . ?
O12 C41 O13 U3 3(2) . . . . ?
C42 C41 O13 U3 -174(2) . . . . ?
C42A C41 O13 U3 -177(4) . . . . ?
O15 C46 O14 U3 -9(2) . . . . ?
C47 C46 O14 U3 168.9(19) . . . . ?
C47A C46 O14 U3 165(6) . . . . ?
O14 C46 O15 U3 9(2) . . . . ?
C47 C46 O15 U3 -169.1(18) . . . . ?
C47A C46 O15 U3 -167(4) . . . . ?
O19 C66 O18 U4 15(4) . . . . ?
C67A C66 O18 U4 -160(3) . . . . ?
C67 C66 O18 U4 -162(3) . . . . ?
O18 C66 O19 U5 29(3) . . . . ?
C67A C66 O19 U5 -156(3) . . . . ?
C67 C66 O19 U5 -155(3) . . . . ?
O3 C16 C17 C18 173(5) . . . . ?
O4 C16 C17 C18 -6(8) . . . . ?
O3 C16 C17 S1 -1(6) . . . . ?
O4 C16 C17 S1 -179(3) . . . . ?
C20 S1 C17 C18 6(4) . . . . ?
C20 S1 C17 C16 -180(6) . . . . ?
C16 C17 C18 C19 178(8) . . . . ?
S1 C17 C18 C19 -9(5) . . . . ?
C17 C18 C19 C20 8(6) . . . . ?
C18 C19 C20 S1 -5(7) . . . . ?
C17 S1 C20 C19 -1(5) . . . . ?
O3 C16 C17A C18A -9(12) . . . . ?
O4 C16 C17A C18A 172(7) . . . . ?
O3 C16 C17A S1A 179(6) . . . . ?
O4 C16 C17A S1A 0(11) . . . . ?
C20A S1A C17A C16 -178(11) . . . . ?
C20A S1A C17A C18A 9(6) . . . . ?
C16 C17A C18A C19A 176(14) . . . . ?
S1A C17A C18A C19A -12(6) . . . . ?
C17A C18A C19A C20A 10(8) . . . . ?
C18A C19A C20A S1A -4(10) . . . . ?
C17A S1A C20A C19A -3(8) . . . . ?
O10 C36 C37 C38 179(3) . . . . ?
O11 C36 C37 C38 5(5) . . . . ?
O10 C36 C37 S2 -4(4) . . . . ?
O11 C36 C37 S2 -178(2) . . . . ?
C40 S2 C37 C36 -170(3) . . . . ?
C40 S2 C37 C38 8(3) . . . . ?
C36 C37 C38 C39 164(4) . . . . ?
S2 C37 C38 C39 -13(4) . . . . ?
C37 C38 C39 C40 14(4) . . . . ?
C38 C39 C40 S2 -9(4) . . . . ?
C37 S2 C40 C39 0(3) . . . . ?
O10 C36 C37A C38A 4(11) . . . . ?
O11 C36 C37A C38A -168(8) . . . . ?
O10 C36 C37A S2A -163(4) . . . . ?
O11 C36 C37A S2A 25(9) . . . . ?
C40A S2A C37A C38A 6(7) . . . . ?
C40A S2A C37A C36 176(8) . . . . ?
C36 C37A C38A C39A -170(9) . . . . ?
S2A C37A C38A C39A -2(10) . . . . ?
C37A C38A C39A C40A -6(10) . . . . ?
C38A C39A C40A S2A 11(8) . . . . ?
C37A S2A C40A C39A -9(5) . . . . ?
O13 C41 C42 C43 176(3) . . . . ?
O12 C41 C42 C43 -1(4) . . . . ?
O13 C41 C42 S3 -6(3) . . . . ?
O12 C41 C42 S3 176.4(19) . . . . ?
C45 S3 C42 C41 -180(2) . . . . ?
C45 S3 C42 C43 -2(3) . . . . ?
C41 C42 C43 C44 -179(3) . . . . ?
S3 C42 C43 C44 3(4) . . . . ?
C42 C43 C44 C45 -3(4) . . . . ?
C43 C44 C45 S3 2(4) . . . . ?
C42 S3 C45 C44 0(3) . . . . ?
O13 C41 C42A C43A -32(11) . . . . ?
O12 C41 C42A C43A 149(8) . . . . ?
U3 C41 C42A C43A -41(21) . . . . ?
O13 C41 C42A S3A 178(3) . . . . ?
O12 C41 C42A S3A -2(7) . . . . ?
U3 C41 C42A S3A 168(10) . . . . ?
C45A S3A C42A C43A 10(5) . . . . ?
C45A S3A C42A C41 174(6) . . . . ?
C41 C42A C43A C44A -158(11) . . . . ?
S3A C42A C43A C44A -10(7) . . . . ?
C42A C43A C44A C45A 5(9) . . . . ?
C43A C44A C45A S3A 3(10) . . . . ?
C42A S3A C45A C44A -7(6) . . . . ?
O14 C46 C47 C48 -23(4) . . . . ?
O15 C46 C47 C48 155(2) . . . . ?
O14 C46 C47 S4 164.8(18) . . . . ?
O15 C46 C47 S4 -17(3) . . . . ?
C50 S4 C47 C46 -176(2) . . . . ?
C50 S4 C47 C48 10.2(19) . . . . ?
C46 C47 C48 C49 172(2) . . . . ?
S4 C47 C48 C49 -15(2) . . . . ?
C47 C48 C49 C50 14(3) . . . . ?
C48 C49 C50 S4 -8(3) . . . . ?
C47 S4 C50 C49 -2(2) . . . . ?
C50A S4A C47A C48A 6(7) . . . . ?
C50A S4A C47A C46 155(6) . . . . ?
O14 C46 C47A C48A 141(6) . . . . ?
O15 C46 C47A C48A -44(8) . . . . ?
U3 C46 C47A C48A -76(14) . . . . ?
O14 C46 C47A S4A 10(8) . . . . ?
O15 C46 C47A S4A -175(4) . . . . ?
U3 C46 C47A S4A 153(6) . . . . ?
S4A C47A C48A C49A -11(6) . . . . ?
C46 C47A C48A C49A -136(9) . . . . ?
C47A C48A C49A C50A 12(7) . . . . ?
C48A C49A C50A S4A -8(9) . . . . ?
C47A S4A C50A C49A 1(8) . . . . ?
O18 C66 C67 C68 7(7) . . . . ?
O19 C66 C67 C68 -169(5) . . . . ?
O18 C66 C67 S5 177(3) . . . . ?
O19 C66 C67 S5 0(6) . . . . ?
C70 S5 C67 C66 -177(5) . . . . ?
C70 S5 C67 C68 -5(5) . . . . ?
C66 C67 C68 C69 -179(6) . . . . ?
S5 C67 C68 C69 11(5) . . . . ?
C67 C68 C69 C70 -13(6) . . . . ?
C68 C69 C70 S5 9(6) . . . . ?
C67 S5 C70 C69 -2(5) . . . . ?
O18 C66 C67A C68A 167(5) . . . . ?
O19 C66 C67A C68A -8(7) . . . . ?
O18 C66 C67A S5A -5(5) . . . . ?
O19 C66 C67A S5A 180(3) . . . . ?
C70A S5A C67A C66 180(4) . . . . ?
C70A S5A C67A C68A 6(4) . . . . ?
C66 C67A C68A C69A -179(6) . . . . ?
S5A C67A C68A C69A -8(6) . . . . ?
C67A C68A C69A C70A 5(7) . . . . ?
C68A C69A C70A S5A -1(6) . . . . ?
C67A S5A C70A C69A -3(4) . . . . ?

_refine_diff_density_max         4.381
_refine_diff_density_min         -4.034
_refine_diff_density_rms         0.352

####################################################################### 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# 
#######################################################################

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 1843700'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H108 Gd2 N18 O44 S14 U6'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         5178.16
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_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.
;

_cell_length_a                   10.2255(3)
_cell_length_b                   14.4050(3)
_cell_length_c                   29.0078(7)
_cell_angle_alpha                81.9490(10)
_cell_angle_beta                 89.133(3)
_cell_angle_gamma                82.242(2)
_cell_volume                     4191.93(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9215
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.64
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_F_000             2450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    6.812
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158926
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.515
_diffrn_reflns_theta_max         29.648
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23555
_reflns_number_gt                17640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'Superflip (Palatinus L., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+4.7466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23555
_refine_ls_number_parameters     1293
_refine_ls_number_restraints     882
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0886(4) 0.0751(3) 0.38000(15) 0.0426(10) Uani 1 1 d . . . . .
H1 H 0.099151 0.132377 0.362052 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0184(5) 0.0139(4) 0.36132(16) 0.0492(12) Uani 1 1 d . . . . .
H2 H -0.016584 0.029058 0.331379 0.059 Uiso 1 1 calc R U . . .
C3 C 0.0015(5) -0.0697(3) 0.38800(18) 0.0507(12) Uani 1 1 d . . . . .
H3 H -0.045314 -0.112562 0.376450 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0551(4) -0.0899(3) 0.43240(17) 0.0449(11) Uani 1 1 d . . . . .
H4 H 0.044146 -0.146412 0.450983 0.054 Uiso 1 1 calc R U . . .
C5 C 0.1250(4) -0.0254(3) 0.44901(14) 0.0321(8) Uani 1 1 d . . . . .
C6 C 0.1855(4) -0.0434(3) 0.49613(14) 0.0300(8) Uani 1 1 d . . . . .
C7 C 0.1596(4) -0.1190(3) 0.52851(16) 0.0402(10) Uani 1 1 d . . . . .
H7 H 0.103286 -0.160347 0.521042 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2178(4) -0.1324(3) 0.57170(16) 0.0432(11) Uani 1 1 d . . . . .
H8 H 0.200958 -0.182580 0.593836 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3004(4) -0.0714(3) 0.58174(15) 0.0391(10) Uani 1 1 d . . . . .
H9 H 0.341318 -0.080107 0.610725 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3234(4) 0.0039(3) 0.54850(13) 0.0315(8) Uani 1 1 d . . . . .
C11 C 0.4155(4) 0.0703(3) 0.55751(13) 0.0320(8) Uani 1 1 d . . . . .
C12 C 0.4974(4) 0.0543(3) 0.59601(14) 0.0395(10) Uani 1 1 d . . . . .
H12 H 0.492274 0.002272 0.618584 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5867(4) 0.1159(3) 0.60076(16) 0.0466(11) Uani 1 1 d . . . . .
H13 H 0.642723 0.105766 0.626453 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5919(5) 0.1918(3) 0.56744(18) 0.0523(12) Uani 1 1 d . . . . .
H14 H 0.651976 0.234015 0.569820 0.063 Uiso 1 1 calc R U . . .
C15 C 0.5068(4) 0.2049(3) 0.53026(18) 0.0524(12) Uani 1 1 d . . . . .
H15 H 0.511160 0.256705 0.507464 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2417(4) 0.4096(3) 0.46280(14) 0.0358(9) Uani 1 1 d . . . . .
C21 C 0.2077(4) 0.2344(3) 0.28960(16) 0.0429(10) Uani 1 1 d . . . . .
H21 H 0.251221 0.208833 0.317360 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2349(5) 0.1890(4) 0.25122(18) 0.0573(13) Uani 1 1 d . . . . .
H22 H 0.294698 0.133872 0.252955 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1721(6) 0.2269(4) 0.21080(19) 0.0669(15) Uani 1 1 d . . . . .
H23 H 0.188031 0.197612 0.184291 0.080 Uiso 1 1 calc R U . . .
C24 C 0.0854(5) 0.3081(4) 0.20897(17) 0.0563(13) Uani 1 1 d . . . . .
H24 H 0.041577 0.333862 0.181314 0.068 Uiso 1 1 calc R U . . .
C25 C 0.0629(4) 0.3519(3) 0.24837(14) 0.0355(9) Uani 1 1 d . . . . .
C26 C -0.0219(4) 0.4445(3) 0.24759(14) 0.0343(9) Uani 1 1 d . . . . .
C27 C -0.0803(5) 0.4909(3) 0.20650(16) 0.0482(11) Uani 1 1 d . . . . .
H27 H -0.071277 0.463030 0.179392 0.058 Uiso 1 1 calc R U . . .
C28 C -0.1515(5) 0.5786(4) 0.20632(18) 0.0607(14) Uani 1 1 d . . . . .
H28 H -0.190618 0.610867 0.178895 0.073 Uiso 1 1 calc R U . . .
C29 C -0.1652(5) 0.6188(3) 0.24652(17) 0.0513(12) Uani 1 1 d . . . . .
H29 H -0.212716 0.678528 0.246694 0.062 Uiso 1 1 calc R U . . .
C30 C -0.1070(4) 0.5687(3) 0.28684(15) 0.0355(9) Uani 1 1 d . . . . .
C31 C -0.1227(4) 0.6074(3) 0.33135(14) 0.0349(9) Uani 1 1 d . . . . .
C32 C -0.2015(5) 0.6920(3) 0.33539(18) 0.0536(13) Uani 1 1 d . . . . .
H32 H -0.247680 0.725834 0.309630 0.064 Uiso 1 1 calc R U . . .
C33 C -0.2115(5) 0.7258(3) 0.37746(18) 0.0564(13) Uani 1 1 d . . . . .
H33 H -0.263715 0.782811 0.380335 0.068 Uiso 1 1 calc R U . . .
C34 C -0.1440(5) 0.6750(3) 0.41499(18) 0.0574(13) Uani 1 1 d . . . . .
H34 H -0.148349 0.696651 0.443777 0.069 Uiso 1 1 calc R U . . .
C35 C -0.0692(5) 0.5906(3) 0.40898(17) 0.0564(13) Uani 1 1 d . . . . .
H35 H -0.025385 0.554988 0.434783 0.068 Uiso 1 1 calc R U . . .
C41 C 0.4699(4) 0.8644(3) 0.27843(15) 0.0409(10) Uani 1 1 d . . . . .
C51 C 0.6452(5) 0.6373(4) 0.09702(18) 0.0533(12) Uani 1 1 d . . . . .
H51 H 0.648774 0.586537 0.080218 0.064 Uiso 1 1 calc R U . . .
C52 C 0.5489(5) 0.6473(5) 0.1305(2) 0.0705(16) Uani 1 1 d . . . . .
H52 H 0.487114 0.605120 0.135430 0.085 Uiso 1 1 calc R U . . .
C53 C 0.5456(6) 0.7202(5) 0.1563(2) 0.0729(17) Uani 1 1 d . . . . .
H53 H 0.485769 0.725218 0.180548 0.088 Uiso 1 1 calc R U . . .
C54 C 0.6307(5) 0.7856(4) 0.14606(19) 0.0627(15) Uani 1 1 d . . . . .
H54 H 0.627203 0.837069 0.162365 0.075 Uiso 1 1 calc R U . . .
C55 C 0.7226(5) 0.7737(3) 0.11082(16) 0.0464(11) Uani 1 1 d . . . . .
C56 C 0.8123(5) 0.8440(3) 0.09569(16) 0.0481(12) Uani 1 1 d . . . . .
C57 C 0.7809(7) 0.9380(4) 0.1030(2) 0.0765(18) Uani 1 1 d . . . . .
H57 H 0.704897 0.957456 0.118970 0.092 Uiso 1 1 calc R U . . .
C58 C 0.8657(8) 1.0013(4) 0.0859(2) 0.088(2) Uani 1 1 d . . . . .
H58 H 0.844726 1.065047 0.088828 0.105 Uiso 1 1 calc R U . . .
C59 C 0.9800(8) 0.9705(4) 0.0648(2) 0.0787(18) Uani 1 1 d . . . . .
H59 H 1.039549 1.012189 0.054408 0.094 Uiso 1 1 calc R U . . .
C60 C 1.0060(6) 0.8761(3) 0.05895(17) 0.0540(13) Uani 1 1 d . . . . .
C61 C 1.1319(6) 0.8364(4) 0.03821(17) 0.0601(14) Uani 1 1 d . . . . .
C62 C 1.2384(8) 0.8870(5) 0.0301(3) 0.099(2) Uani 1 1 d . . . . .
H62 H 1.229769 0.949946 0.035038 0.118 Uiso 1 1 calc R U . . .
C63 C 1.3536(8) 0.8456(7) 0.0151(3) 0.116(3) Uani 1 1 d . . . . .
H63 H 1.424550 0.879770 0.009495 0.139 Uiso 1 1 calc R U . . .
C64 C 1.3664(7) 0.7524(7) 0.0079(2) 0.100(2) Uani 1 1 d . . . . .
H64 H 1.446270 0.721814 -0.001431 0.121 Uiso 1 1 calc R U . . .
C65 C 1.2567(6) 0.7058(5) 0.0152(2) 0.0713(16) Uani 1 1 d . . . . .
H65 H 1.263262 0.643455 0.009367 0.086 Uiso 1 1 calc R U . . .
C66 C 0.7682(5) 0.7451(3) -0.02802(16) 0.0464(11) Uani 1 1 d . . . . .
C71 C 1.1252(5) 0.5687(3) 0.11231(15) 0.0436(10) Uani 1 1 d . . . . .
C42 C 0.3692(5) 0.8021(3) 0.28987(16) 0.0442(11) Uani 1 1 d . . . . .
C43 C 0.2392(5) 0.8268(4) 0.30020(17) 0.0543(13) Uani 1 1 d . . . . .
H43 H 0.199929 0.888972 0.299952 0.065 Uiso 1 1 calc R U . . .
C44 C 0.1725(7) 0.7491(5) 0.3111(2) 0.086(2) Uani 1 1 d . . . . .
H44 H 0.083059 0.753576 0.318180 0.103 Uiso 1 1 calc R U . . .
C45 C 0.2500(8) 0.6677(5) 0.3102(3) 0.102(3) Uani 1 1 d . . . . .
H45 H 0.221320 0.608795 0.317527 0.122 Uiso 1 1 calc R U . . .
C67 C 0.6797(4) 0.7925(3) -0.06697(15) 0.0437(10) Uani 1 1 d . . . . .
C68 C 0.5741(5) 0.7606(3) -0.08717(16) 0.0510(12) Uani 1 1 d . . . . .
H68 H 0.544114 0.702635 -0.078065 0.061 Uiso 1 1 calc R U . . .
C69 C 0.5190(6) 0.8312(4) -0.1242(2) 0.0706(16) Uani 1 1 d . . . . .
H69 H 0.447918 0.823902 -0.142380 0.085 Uiso 1 1 calc R U . . .
C70 C 0.5796(6) 0.9077(4) -0.1298(2) 0.086(2) Uani 1 1 d . . . . .
H70 H 0.554561 0.959696 -0.152184 0.103 Uiso 1 1 calc R U . . .
N1 N 0.1422(3) 0.0564(2) 0.42257(11) 0.0330(7) Uani 1 1 d . . . . .
N2 N 0.2659(3) 0.0183(2) 0.50591(11) 0.0296(7) Uani 1 1 d . . . . .
N3 N 0.4177(3) 0.1467(2) 0.52518(12) 0.0383(8) Uani 1 1 d . . . . .
N4 N 0.1223(3) 0.3131(2) 0.28910(11) 0.0344(7) Uani 1 1 d . . . . .
N5 N -0.0361(3) 0.4822(2) 0.28748(11) 0.0320(7) Uani 1 1 d . . . . .
N6 N -0.0558(4) 0.5570(2) 0.36837(12) 0.0416(9) Uani 1 1 d . . . . .
N7 N 0.7336(4) 0.6978(2) 0.08788(12) 0.0422(9) Uani 1 1 d . . . . .
N8 N 0.9213(4) 0.8143(2) 0.07326(12) 0.0431(9) Uani 1 1 d . . . . .
N9 N 1.1412(4) 0.7467(3) 0.03024(13) 0.0516(10) Uani 1 1 d . . . . .
O1 O 0.4112(3) 0.1439(2) 0.42453(10) 0.0432(7) Uani 1 1 d . . . . .
O2 O 0.1192(3) 0.21198(19) 0.48686(10) 0.0367(6) Uani 1 1 d . . . . .
O3 O 0.3190(3) 0.33369(19) 0.46479(10) 0.0405(7) Uani 1 1 d . . . . .
O4 O 0.1392(3) 0.4302(2) 0.43821(11) 0.0497(8) Uani 1 1 d . . . . .
O5 O 0.1878(3) 0.26019(18) 0.39037(9) 0.0392(7) Uani 1 1 d . . . . .
O6 O 0.2200(3) 0.44807(19) 0.34408(11) 0.0451(7) Uani 1 1 d . . . . .
O7 O -0.0682(3) 0.3461(2) 0.37821(11) 0.0478(8) Uani 1 1 d . . . . .
O8 O 0.7331(3) 0.9369(2) 0.32216(10) 0.0468(8) Uani 1 1 d . . . . .
O9 O 0.6195(3) 1.0253(2) 0.20844(11) 0.0576(9) Uani 1 1 d . . . . .
O10 O 0.7373(3) 1.1376(2) 0.27201(12) 0.0551(9) Uani 1 1 d . . . . .
O11 O 0.5455(3) 1.1108(2) 0.30146(11) 0.0490(8) Uani 1 1 d . . . . .
O12 O 0.4470(3) 0.9498(2) 0.28465(12) 0.0486(8) Uani 1 1 d . . . . .
O13 O 0.5821(3) 0.8317(2) 0.26354(12) 0.0494(8) Uani 1 1 d . . . . .
O14 O 0.8290(3) 0.8625(2) 0.23216(12) 0.0520(8) Uani 1 1 d . . . . .
O15 O 0.9020(3) 0.9957(2) 0.24046(13) 0.0591(9) Uani 1 1 d . . . . .
O16 O 0.8586(3) 0.7873(2) -0.01595(11) 0.0502(8) Uani 1 1 d . . . . .
O17 O 0.7497(4) 0.6635(2) -0.00894(11) 0.0573(9) Uani 1 1 d . . . . .
O18 O 1.0304(3) 0.6283(2) 0.12174(10) 0.0461(7) Uani 1 1 d . . . . .
O19 O 1.1408(3) 0.5458(2) 0.07215(11) 0.0583(9) Uani 1 1 d . . . . .
O20 O 1.0356(3) 0.6041(2) -0.02451(10) 0.0481(8) Uani 1 1 d . . . . .
O21 O 0.8721(3) 0.5086(2) 0.06408(11) 0.0503(8) Uani 1 1 d . . . . .
S3 S 0.40750(19) 0.68268(10) 0.29439(7) 0.0889(5) Uani 1 1 d . . . . .
S5 S 0.70594(17) 0.90162(10) -0.09272(6) 0.0812(5) Uani 1 1 d . . . . .
Gd1 Gd 0.94549(2) 0.65359(2) 0.04148(2) 0.03172(5) Uani 1 1 d . . . . .
U1 U 0.26266(2) 0.18215(2) 0.45300(2) 0.02672(4) Uani 1 1 d . . . . .
U2 U 0.08094(2) 0.39227(2) 0.36309(2) 0.03086(4) Uani 1 1 d . . . . .
U3 U 0.67508(2) 0.98178(2) 0.26538(2) 0.03387(4) Uani 1 1 d . . . . .
C36 C 0.6323(4) 1.1650(3) 0.29230(15) 0.0407(10) Uani 1 1 d D U . . .
C37 C 0.6126(4) 1.2604(3) 0.30580(14) 0.0380(9) Uani 1 1 d D U . . .
C38A C 0.5152(13) 1.2974(12) 0.3326(7) 0.051(3) Uani 0.797(6) 1 d D U P A 1
H38A H 0.449051 1.263987 0.345814 0.062 Uiso 0.797(6) 1 calc R U P A 1
C39A C 0.5246(10) 1.3919(7) 0.3384(5) 0.052(2) Uani 0.797(6) 1 d D U P A 1
H39A H 0.464855 1.428258 0.355334 0.063 Uiso 0.797(6) 1 calc R U P A 1
C40A C 0.6298(10) 1.4229(6) 0.3165(5) 0.070(2) Uani 0.797(6) 1 d D U P A 1
H40A H 0.653657 1.482787 0.317192 0.083 Uiso 0.797(6) 1 calc R U P A 1
S2A S 0.7156(2) 1.33828(15) 0.28700(9) 0.0698(8) Uani 0.797(6) 1 d D U P A 1
C38B C 0.717(2) 1.3124(18) 0.3070(12) 0.057(5) Uani 0.203(6) 1 d D U P A 2
H38B H 0.806634 1.289712 0.306711 0.068 Uiso 0.203(6) 1 calc R U P A 2
C39B C 0.659(4) 1.4083(19) 0.309(2) 0.064(6) Uani 0.203(6) 1 d D U P A 2
H39B H 0.695915 1.461742 0.296262 0.077 Uiso 0.203(6) 1 calc R U P A 2
C40B C 0.543(4) 1.410(2) 0.332(2) 0.048(6) Uani 0.203(6) 1 d D U P A 2
H40B H 0.502367 1.460897 0.344948 0.057 Uiso 0.203(6) 1 calc R U P A 2
S2B S 0.4811(15) 1.3040(11) 0.3327(8) 0.051(3) Uani 0.203(6) 1 d D U P A 2
C76 C 1.0969(4) 0.5757(3) -0.05832(13) 0.0353(9) Uani 1 1 d D U . . .
C77A C 1.129(4) 0.6534(18) -0.0948(11) 0.036(3) Uani 0.542(4) 1 d D U P B 1
C78A C 1.084(3) 0.7395(13) -0.1036(9) 0.061(4) Uani 0.542(4) 1 d D U P B 1
H78A H 1.024796 0.767178 -0.083262 0.073 Uiso 0.542(4) 1 calc R U P B 1
C79A C 1.1242(17) 0.7952(13) -0.1447(6) 0.053(3) Uani 0.542(4) 1 d D U P B 1
H79A H 1.090476 0.857168 -0.156228 0.064 Uiso 0.542(4) 1 calc R U P B 1
C80A C 1.221(2) 0.7392(10) -0.1634(7) 0.043(4) Uani 0.458(4) 1 d D U P B 1
H80A H 1.267047 0.760714 -0.189835 0.052 Uiso 0.458(4) 1 calc R U P B 1
S7A S 1.2547(7) 0.6241(5) -0.1350(2) 0.0564(13) Uani 0.542(4) 1 d D U P B 1
C77B C 1.144(5) 0.642(2) -0.0975(13) 0.037(4) Uani 0.458(4) 1 d D U P B 2
C78B C 1.226(3) 0.6331(19) -0.1297(9) 0.041(4) Uani 0.458(4) 1 d D U P B 2
H78B H 1.274709 0.574184 -0.131431 0.049 Uiso 0.458(4) 1 calc R U P B 2
C79B C 1.247(2) 0.7113(11) -0.1636(8) 0.050(4) Uani 0.458(4) 1 d D U P B 2
H79B H 1.305928 0.711714 -0.188254 0.060 Uiso 0.458(4) 1 calc R U P B 2
C80B C 1.1646(18) 0.7821(13) -0.1529(6) 0.061(4) Uani 0.542(4) 1 d D U P B 2
H80B H 1.160387 0.841950 -0.170140 0.074 Uiso 0.542(4) 1 calc R U P B 2
S7B S 1.0614(8) 0.7602(4) -0.1044(3) 0.0551(13) Uani 0.458(4) 1 d D U P B 2
C72 C 1.2205(5) 0.5231(3) 0.14946(16) 0.0479(11) Uani 1 1 d D U . . .
C73A C 1.230(4) 0.555(3) 0.1909(10) 0.060(6) Uani 0.300(6) 1 d D U P C 1
H73A H 1.180515 0.609465 0.198938 0.072 Uiso 0.300(6) 1 calc R U P C 1
C74A C 1.326(4) 0.494(3) 0.2210(11) 0.067(6) Uani 0.300(6) 1 d D U P C 1
H74A H 1.337764 0.499053 0.252191 0.080 Uiso 0.300(6) 1 calc R U P C 1
C75A C 1.395(4) 0.429(3) 0.1986(10) 0.070(6) Uani 0.300(6) 1 d D U P C 1
H75A H 1.464724 0.385855 0.211757 0.083 Uiso 0.300(6) 1 calc R U P C 1
S6A S 1.3396(16) 0.4343(11) 0.1427(6) 0.075(3) Uani 0.300(6) 1 d D U P C 1
C73B C 1.309(2) 0.4453(17) 0.1456(8) 0.068(4) Uani 0.700(6) 1 d D U P C 2
H73B H 1.321040 0.415441 0.119093 0.082 Uiso 0.700(6) 1 calc R U P C 2
C74B C 1.383(2) 0.4156(14) 0.1884(5) 0.086(4) Uani 0.700(6) 1 d D U P C 2
H74B H 1.446981 0.362881 0.192778 0.104 Uiso 0.700(6) 1 calc R U P C 2
C75B C 1.3501(16) 0.4709(11) 0.2209(6) 0.073(3) Uani 0.700(6) 1 d D U P C 2
H75B H 1.389294 0.462646 0.250169 0.087 Uiso 0.700(6) 1 calc R U P C 2
S6B S 1.2269(5) 0.5588(3) 0.20185(11) 0.0604(9) Uani 0.700(6) 1 d D U P C 2
C46 C 0.9178(5) 0.9161(3) 0.22551(16) 0.0456(11) Uani 1 1 d . . . . .
C47 C 1.0364(4) 0.8886(3) 0.19963(16) 0.0422(10) Uani 1 1 d D . . . .
C48A C 1.0686(15) 0.8102(8) 0.1813(6) 0.056(3) Uani 0.861(5) 1 d D U P D 1
H48A H 1.015256 0.762271 0.183636 0.067 Uiso 0.861(5) 1 calc R U P D 1
C49A C 1.1918(8) 0.8045(7) 0.1576(5) 0.058(3) Uani 0.861(5) 1 d D U P D 1
H49A H 1.228167 0.753874 0.142746 0.070 Uiso 0.861(5) 1 calc R U P D 1
C50A C 1.2475(11) 0.8826(9) 0.1597(5) 0.060(3) Uani 0.861(5) 1 d D U P D 1
H50A H 1.328779 0.892504 0.146496 0.073 Uiso 0.861(5) 1 calc R U P D 1
S4A S 1.1540(2) 0.96225(13) 0.18904(10) 0.0605(6) Uani 0.861(5) 1 d D U P D 1
C48B C 1.139(4) 0.934(3) 0.193(2) 0.066(9) Uani 0.139(5) 1 d D U P D 2
H48B H 1.144110 0.991999 0.203555 0.080 Uiso 0.139(5) 1 calc R U P D 2
C49B C 1.244(6) 0.885(5) 0.169(4) 0.063(7) Uani 0.139(5) 1 d D U P D 2
H49B H 1.320605 0.908907 0.158458 0.075 Uiso 0.139(5) 1 calc R U P D 2
C50B C 1.213(4) 0.800(5) 0.164(4) 0.059(7) Uani 0.139(5) 1 d D U P D 2
H50B H 1.271099 0.753044 0.152389 0.071 Uiso 0.139(5) 1 calc R U P D 2
S4B S 1.054(3) 0.7853(13) 0.1802(10) 0.049(4) Uani 0.139(5) 1 d D U P D 2
C17 C 0.2715(5) 0.4780(3) 0.49314(17) 0.0500(12) Uani 1 1 d . . . . .
C18A C 0.365(2) 0.4622(18) 0.5262(10) 0.089(6) Uani 0.841(7) 1 d D U P E 1
H18A H 0.422972 0.406233 0.531557 0.107 Uiso 0.841(7) 1 calc R U P E 1
C19A C 0.3684(13) 0.5379(9) 0.5526(5) 0.104(3) Uani 0.841(7) 1 d D U P E 1
H19A H 0.429335 0.539214 0.575859 0.125 Uiso 0.841(7) 1 calc R U P E 1
C20A C 0.2723(14) 0.6058(9) 0.5389(5) 0.103(3) Uani 0.841(7) 1 d D U P E 1
H20A H 0.255114 0.660677 0.552754 0.124 Uiso 0.841(7) 1 calc R U P E 1
S1A S 0.1815(4) 0.58442(17) 0.49357(13) 0.0927(13) Uani 0.841(7) 1 d D U P E 1
C18B C 0.175(4) 0.560(4) 0.5035(19) 0.065(7) Uani 0.159(7) 1 d D U P E 2
H18B H 0.084896 0.569661 0.497027 0.078 Uiso 0.159(7) 1 calc R U P E 2
C19B C 0.245(6) 0.622(3) 0.525(3) 0.091(7) Uani 0.159(7) 1 d D U P E 2
H19B H 0.222300 0.686964 0.522599 0.109 Uiso 0.159(7) 1 calc R U P E 2
C20B C 0.346(7) 0.572(4) 0.548(3) 0.095(8) Uani 0.159(7) 1 d D U P E 2
H20B H 0.391769 0.593698 0.571054 0.114 Uiso 0.159(7) 1 calc R U P E 2
S1B S 0.384(4) 0.462(3) 0.5321(16) 0.086(6) Uani 0.159(7) 1 d D U P E 2
OW1 O 0.5965(9) 0.5284(5) -0.0310(3) 0.194(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.336(5) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.343(5) . ?
C5 C6 1.483(5) . ?
C6 N2 1.349(5) . ?
C6 C7 1.387(5) . ?
C7 C8 1.373(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.354(5) . ?
C10 C11 1.480(5) . ?
C11 N3 1.345(5) . ?
C11 C12 1.380(5) . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(6) . ?
C14 H14 0.9300 . ?
C15 N3 1.342(5) . ?
C15 H15 0.9300 . ?
C16 O3 1.254(5) . ?
C16 O4 1.255(5) . ?
C16 C17 1.474(6) . ?
C21 N4 1.333(5) . ?
C21 C22 1.375(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9300 . ?
C25 N4 1.350(5) . ?
C25 C26 1.486(6) . ?
C26 N5 1.343(5) . ?
C26 C27 1.384(6) . ?
C27 C28 1.369(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9300 . ?
C30 N5 1.352(5) . ?
C30 C31 1.475(6) . ?
C31 N6 1.348(5) . ?
C31 C32 1.386(6) . ?
C32 C33 1.374(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(6) . ?
C34 H34 0.9300 . ?
C35 N6 1.333(6) . ?
C35 H35 0.9300 . ?
C41 O12 1.258(5) . ?
C41 O13 1.274(5) . ?
C41 C42 1.460(6) . ?
C41 U3 2.856(4) . ?
C51 N7 1.337(6) . ?
C51 C52 1.380(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.369(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.367(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.391(7) . ?
C54 H54 0.9300 . ?
C55 N7 1.350(5) . ?
C55 C56 1.474(7) . ?
C56 N8 1.333(6) . ?
C56 C57 1.393(7) . ?
C57 C58 1.379(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.362(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.382(7) . ?
C59 H59 0.9300 . ?
C60 N8 1.345(6) . ?
C60 C61 1.491(8) . ?
C61 N9 1.335(6) . ?
C61 C62 1.390(8) . ?
C62 C63 1.342(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.375(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.382(8) . ?
C64 H64 0.9300 . ?
C65 N9 1.343(7) . ?
C65 H65 0.9300 . ?
C66 O16 1.251(6) . ?
C66 O17 1.264(5) . ?
C66 C67 1.486(6) . ?
C66 Gd1 2.795(5) . ?
C71 O19 1.256(5) . ?
C71 O18 1.259(5) . ?
C71 C72 1.484(6) . ?
C71 Gd1 2.810(4) . ?
C42 C43 1.370(7) . ?
C42 S3 1.698(5) . ?
C43 C44 1.384(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.327(10) . ?
C44 H44 0.9300 . ?
C45 S3 1.702(8) . ?
C45 H45 0.9300 . ?
C67 C68 1.397(6) . ?
C67 S5 1.697(5) . ?
C68 C69 1.436(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.325(8) . ?
C69 H69 0.9300 . ?
C70 S5 1.680(6) . ?
C70 H70 0.9300 . ?
N1 U1 2.581(3) . ?
N2 U1 2.626(3) . ?
N3 U1 2.596(3) . ?
N4 U2 2.572(3) . ?
N5 U2 2.604(3) . ?
N6 U2 2.609(3) . ?
N7 Gd1 2.586(4) . ?
N8 Gd1 2.590(4) . ?
N9 Gd1 2.547(4) . ?
O1 U1 1.776(3) . ?
O2 U1 1.790(3) . ?
O3 U1 2.402(3) . ?
O4 U2 2.422(3) . ?
O5 U1 2.095(3) . ?
O5 U2 2.118(2) . ?
O6 U2 1.770(3) . ?
O7 U2 1.770(3) . ?
O8 U3 1.764(3) . ?
O9 U3 1.757(3) . ?
O10 C36 1.260(5) . ?
O10 U3 2.448(3) . ?
O11 C36 1.261(5) . ?
O11 U3 2.479(3) . ?
O12 U3 2.478(3) . ?
O13 U3 2.483(3) . ?
O14 C46 1.265(5) . ?
O14 U3 2.459(3) . ?
O15 C46 1.271(5) . ?
O15 U3 2.446(3) . ?
O16 Gd1 2.441(3) . ?
O17 Gd1 2.474(3) . ?
O18 Gd1 2.459(3) . ?
O19 Gd1 2.454(3) . ?
O20 C76 1.244(5) . ?
O20 Gd1 2.274(3) . ?
O21 C76 1.247(5) 2_765 ?
O21 Gd1 2.319(3) . ?
U1 U2 3.9791(2) . ?
U3 C46 2.824(5) . ?
U3 C36 2.833(4) . ?
C36 C37 1.468(6) . ?
C37 C38A 1.352(13) . ?
C37 C38B 1.389(19) . ?
C37 S2B 1.639(11) . ?
C37 S2A 1.672(4) . ?
C38A C39A 1.412(16) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.337(9) . ?
C39A H39A 0.9300 . ?
C40A S2A 1.724(8) . ?
C40A H40A 0.9300 . ?
C38B C39B 1.44(2) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.342(18) . ?
C39B H39B 0.9300 . ?
C40B S2B 1.723(19) . ?
C40B H40B 0.9300 . ?
C76 C77A 1.495(10) . ?
C76 C77B 1.499(11) . ?
C77A C78A 1.25(3) . ?
C77A S7A 1.77(3) . ?
C78A C79A 1.43(2) . ?
C78A H78A 0.9300 . ?
C79A C80A 1.348(13) . ?
C79A H79A 0.9300 . ?
C80A S7A 1.737(13) . ?
C80A H80A 0.9300 . ?
C77B C78B 1.26(4) . ?
C77B S7B 1.77(3) . ?
C78B C79B 1.42(2) . ?
C78B H78B 0.9300 . ?
C79B C80B 1.300(13) . ?
C79B H79B 0.9300 . ?
C80B S7B 1.765(14) . ?
C80B H80B 0.9300 . ?
C72 C73A 1.35(2) . ?
C72 C73B 1.361(16) . ?
C72 S6A 1.675(9) . ?
C72 S6B 1.676(6) . ?
C73A C74A 1.44(3) . ?
C73A H73A 0.9300 . ?
C74A C75A 1.331(18) . ?
C74A H74A 0.9300 . ?
C75A S6A 1.71(2) . ?
C75A H75A 0.9300 . ?
C73B C74B 1.44(2) . ?
C73B H73B 0.9300 . ?
C74B C75B 1.329(12) . ?
C74B H74B 0.9300 . ?
C75B S6B 1.699(11) . ?
C75B H75B 0.9300 . ?
C46 C47 1.455(6) . ?
C47 C48B 1.31(2) . ?
C47 C48A 1.316(12) . ?
C47 S4B 1.652(15) . ?
C47 S4A 1.705(5) . ?
C48A C49A 1.425(15) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.337(8) . ?
C49A H49A 0.9300 . ?
C50A S4A 1.705(8) . ?
C50A H50A 0.9300 . ?
C48B C49B 1.43(2) . ?
C48B H48B 0.9300 . ?
C49B C50B 1.342(19) . ?
C49B H49B 0.9300 . ?
C50B S4B 1.71(2) . ?
C50B H50B 0.9300 . ?
C17 C18A 1.34(2) . ?
C17 S1B 1.60(4) . ?
C17 S1A 1.679(6) . ?
C17 C18B 1.50(5) . ?
C18A C19A 1.42(2) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.312(13) . ?
C19A H19A 0.9300 . ?
C20A S1A 1.708(10) . ?
C20A H20A 0.9300 . ?
C18B C19B 1.42(3) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.32(2) . ?
C19B H19B 0.9300 . ?
C20B S1B 1.71(2) . ?
C20B H20B 0.9300 . ?

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
N1 C1 C2 123.3(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 117.0(3) . . ?
C4 C5 C6 122.0(4) . . ?
N2 C6 C7 121.9(4) . . ?
N2 C6 C5 116.4(3) . . ?
C7 C6 C5 121.7(4) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 121.6(4) . . ?
N2 C10 C11 116.9(3) . . ?
C9 C10 C11 121.5(4) . . ?
N3 C11 C12 121.4(4) . . ?
N3 C11 C10 116.0(3) . . ?
C12 C11 C10 122.5(4) . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 123.2(4) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
O3 C16 O4 125.2(4) . . ?
O3 C16 C17 117.1(4) . . ?
O4 C16 C17 117.7(4) . . ?
N4 C21 C22 123.4(4) . . ?
N4 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C21 118.0(5) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N4 C25 C24 120.5(4) . . ?
N4 C25 C26 117.2(4) . . ?
C24 C25 C26 122.2(4) . . ?
N5 C26 C27 121.7(4) . . ?
N5 C26 C25 117.9(3) . . ?
C27 C26 C25 120.4(4) . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 118.6(4) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N5 C30 C29 121.9(4) . . ?
N5 C30 C31 117.3(3) . . ?
C29 C30 C31 120.7(4) . . ?
N6 C31 C32 120.9(4) . . ?
N6 C31 C30 117.0(3) . . ?
C32 C31 C30 122.1(4) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 118.0(5) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
N6 C35 C34 123.9(4) . . ?
N6 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
O12 C41 O13 120.0(4) . . ?
O12 C41 C42 119.9(4) . . ?
O13 C41 C42 120.0(4) . . ?
O12 C41 U3 60.0(2) . . ?
O13 C41 U3 60.2(2) . . ?
C42 C41 U3 174.4(3) . . ?
N7 C51 C52 122.4(5) . . ?
N7 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C53 C52 C51 119.0(6) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 118.7(5) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
N7 C55 C54 122.0(5) . . ?
N7 C55 C56 115.9(4) . . ?
C54 C55 C56 122.1(5) . . ?
N8 C56 C57 121.9(5) . . ?
N8 C56 C55 117.0(4) . . ?
C57 C56 C55 121.0(5) . . ?
C58 C57 C56 118.2(6) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
C59 C58 C57 120.0(5) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 118.9(6) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
N8 C60 C59 121.9(6) . . ?
N8 C60 C61 116.2(4) . . ?
C59 C60 C61 121.9(5) . . ?
N9 C61 C62 120.8(6) . . ?
N9 C61 C60 116.6(5) . . ?
C62 C61 C60 122.5(6) . . ?
C63 C62 C61 120.4(7) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 119.7(7) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C63 C64 C65 117.8(7) . . ?
C63 C64 H64 121.1 . . ?
C65 C64 H64 121.1 . . ?
N9 C65 C64 122.8(6) . . ?
N9 C65 H65 118.6 . . ?
C64 C65 H65 118.6 . . ?
O16 C66 O17 123.0(4) . . ?
O16 C66 C67 118.6(4) . . ?
O17 C66 C67 118.5(4) . . ?
O16 C66 Gd1 60.7(2) . . ?
O17 C66 Gd1 62.3(2) . . ?
C67 C66 Gd1 176.7(3) . . ?
O19 C71 O18 121.6(4) . . ?
O19 C71 C72 118.8(4) . . ?
O18 C71 C72 119.6(4) . . ?
O19 C71 Gd1 60.7(2) . . ?
O18 C71 Gd1 60.9(2) . . ?
C72 C71 Gd1 179.5(4) . . ?
C43 C42 C41 127.9(4) . . ?
C43 C42 S3 111.0(4) . . ?
C41 C42 S3 121.1(4) . . ?
C42 C43 C44 112.7(5) . . ?
C42 C43 H43 123.7 . . ?
C44 C43 H43 123.7 . . ?
C45 C44 C43 112.7(6) . . ?
C45 C44 H44 123.7 . . ?
C43 C44 H44 123.7 . . ?
C44 C45 S3 112.7(5) . . ?
C44 C45 H45 123.7 . . ?
S3 C45 H45 123.7 . . ?
C68 C67 C66 129.7(4) . . ?
C68 C67 S5 112.1(3) . . ?
C66 C67 S5 118.2(4) . . ?
C67 C68 C69 109.4(5) . . ?
C67 C68 H68 125.3 . . ?
C69 C68 H68 125.3 . . ?
C70 C69 C68 113.2(5) . . ?
C70 C69 H69 123.4 . . ?
C68 C69 H69 123.4 . . ?
C69 C70 S5 113.5(5) . . ?
C69 C70 H70 123.2 . . ?
S5 C70 H70 123.2 . . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 U1 119.0(3) . . ?
C5 N1 U1 122.3(3) . . ?
C6 N2 C10 118.1(3) . . ?
C6 N2 U1 120.1(2) . . ?
C10 N2 U1 120.0(2) . . ?
C15 N3 C11 117.9(4) . . ?
C15 N3 U1 119.4(3) . . ?
C11 N3 U1 122.7(3) . . ?
C21 N4 C25 118.2(4) . . ?
C21 N4 U2 120.6(3) . . ?
C25 N4 U2 121.2(3) . . ?
C26 N5 C30 118.6(3) . . ?
C26 N5 U2 120.0(2) . . ?
C30 N5 U2 121.3(3) . . ?
C35 N6 C31 117.9(4) . . ?
C35 N6 U2 120.4(3) . . ?
C31 N6 U2 121.5(3) . . ?
C51 N7 C55 117.9(4) . . ?
C51 N7 Gd1 120.8(3) . . ?
C55 N7 Gd1 120.1(3) . . ?
C56 N8 C60 118.9(4) . . ?
C56 N8 Gd1 120.5(3) . . ?
C60 N8 Gd1 119.2(3) . . ?
C61 N9 C65 118.4(5) . . ?
C61 N9 Gd1 121.8(4) . . ?
C65 N9 Gd1 119.8(4) . . ?
C16 O3 U1 126.5(3) . . ?
C16 O4 U2 133.0(3) . . ?
U1 O5 U2 141.70(13) . . ?
C36 O10 U3 94.1(3) . . ?
C36 O11 U3 92.7(3) . . ?
C41 O12 U3 94.0(3) . . ?
C41 O13 U3 93.4(2) . . ?
C46 O14 U3 93.1(3) . . ?
C46 O15 U3 93.5(3) . . ?
C66 O16 Gd1 92.7(3) . . ?
C66 O17 Gd1 90.8(3) . . ?
C71 O18 Gd1 92.5(3) . . ?
C71 O19 Gd1 92.8(3) . . ?
C76 O20 Gd1 173.6(3) . . ?
C76 O21 Gd1 138.5(3) 2_765 . ?
C42 S3 C45 91.0(3) . . ?
C70 S5 C67 91.8(3) . . ?
O20 Gd1 O21 91.31(11) . . ?
O20 Gd1 O16 79.87(11) . . ?
O21 Gd1 O16 131.03(11) . . ?
O20 Gd1 O19 78.21(11) . . ?
O21 Gd1 O19 74.42(12) . . ?
O16 Gd1 O19 146.64(11) . . ?
O20 Gd1 O18 130.81(11) . . ?
O21 Gd1 O18 83.00(11) . . ?
O16 Gd1 O18 137.47(10) . . ?
O19 Gd1 O18 53.13(10) . . ?
O20 Gd1 O17 77.59(12) . . ?
O21 Gd1 O17 77.60(11) . . ?
O16 Gd1 O17 53.44(11) . . ?
O19 Gd1 O17 142.23(12) . . ?
O18 Gd1 O17 146.09(11) . . ?
O20 Gd1 N9 79.09(12) . . ?
O21 Gd1 N9 147.33(13) . . ?
O16 Gd1 N9 78.32(12) . . ?
O19 Gd1 N9 73.07(13) . . ?
O18 Gd1 N9 80.18(12) . . ?
O17 Gd1 N9 129.12(12) . . ?
O20 Gd1 N7 147.51(12) . . ?
O21 Gd1 N7 76.95(11) . . ?
O16 Gd1 N7 85.28(11) . . ?
O19 Gd1 N7 125.59(11) . . ?
O18 Gd1 N7 78.36(11) . . ?
O17 Gd1 N7 70.36(11) . . ?
N9 Gd1 N7 125.92(13) . . ?
O20 Gd1 N8 133.08(11) . . ?
O21 Gd1 N8 135.44(11) . . ?
O16 Gd1 N8 66.68(11) . . ?
O19 Gd1 N8 112.98(11) . . ?
O18 Gd1 N8 70.91(10) . . ?
O17 Gd1 N8 104.74(11) . . ?
N9 Gd1 N8 63.09(13) . . ?
N7 Gd1 N8 63.06(12) . . ?
O20 Gd1 C66 76.71(12) . . ?
O21 Gd1 C66 104.48(14) . . ?
O16 Gd1 C66 26.57(12) . . ?
O19 Gd1 C66 154.88(12) . . ?
O18 Gd1 C66 151.90(11) . . ?
O17 Gd1 C66 26.89(12) . . ?
N9 Gd1 C66 103.53(14) . . ?
N7 Gd1 C66 77.13(12) . . ?
N8 Gd1 C66 85.80(13) . . ?
O20 Gd1 C71 104.49(13) . . ?
O21 Gd1 C71 77.52(13) . . ?
O16 Gd1 C71 151.38(12) . . ?
O19 Gd1 C71 26.53(11) . . ?
O18 Gd1 C71 26.60(11) . . ?
O17 Gd1 C71 155.07(12) . . ?
N9 Gd1 C71 74.90(13) . . ?
N7 Gd1 C71 102.36(12) . . ?
N8 Gd1 C71 91.98(12) . . ?
C66 Gd1 C71 177.70(14) . . ?
O1 U1 O2 174.00(13) . . ?
O1 U1 O5 90.24(12) . . ?
O2 U1 O5 95.69(12) . . ?
O1 U1 O3 96.50(12) . . ?
O2 U1 O3 85.31(11) . . ?
O5 U1 O3 81.63(10) . . ?
O1 U1 N1 91.89(12) . . ?
O2 U1 N1 88.17(11) . . ?
O5 U1 N1 80.69(10) . . ?
O3 U1 N1 160.43(10) . . ?
O1 U1 N3 81.73(13) . . ?
O2 U1 N3 93.24(12) . . ?
O5 U1 N3 154.42(11) . . ?
O3 U1 N3 75.27(10) . . ?
N1 U1 N3 123.59(10) . . ?
O1 U1 N2 92.64(11) . . ?
O2 U1 N2 82.07(11) . . ?
O5 U1 N2 143.04(10) . . ?
O3 U1 N2 134.41(10) . . ?
N1 U1 N2 62.40(10) . . ?
N3 U1 N2 62.02(10) . . ?
O1 U1 U2 104.44(9) . . ?
O2 U1 U2 81.55(9) . . ?
O5 U1 U2 19.26(7) . . ?
O3 U1 U2 67.57(7) . . ?
N1 U1 U2 93.24(7) . . ?
N3 U1 U2 142.74(7) . . ?
N2 U1 U2 150.96(7) . . ?
O7 U2 O6 173.96(13) . . ?
O7 U2 O5 89.44(13) . . ?
O6 U2 O5 96.34(12) . . ?
O7 U2 O4 99.37(13) . . ?
O6 U2 O4 83.30(13) . . ?
O5 U2 O4 81.18(10) . . ?
O7 U2 N4 95.66(13) . . ?
O6 U2 N4 83.80(12) . . ?
O5 U2 N4 78.64(10) . . ?
O4 U2 N4 154.63(10) . . ?
O7 U2 N5 87.90(12) . . ?
O6 U2 N5 86.47(12) . . ?
O5 U2 N5 141.75(10) . . ?
O4 U2 N5 136.84(10) . . ?
N4 U2 N5 63.70(10) . . ?
O7 U2 N6 85.30(13) . . ?
O6 U2 N6 90.16(12) . . ?
O5 U2 N6 154.92(11) . . ?
O4 U2 N6 75.55(10) . . ?
N4 U2 N6 126.25(11) . . ?
N5 U2 N6 62.63(11) . . ?
O7 U2 U1 87.54(10) . . ?
O6 U2 U1 98.49(9) . . ?
O5 U2 U1 19.04(7) . . ?
O4 U2 U1 62.90(7) . . ?
N4 U2 U1 97.68(7) . . ?
N5 U2 U1 160.26(7) . . ?
N6 U2 U1 135.96(8) . . ?
O9 U3 O8 179.05(16) . . ?
O9 U3 O15 89.75(15) . . ?
O8 U3 O15 89.57(14) . . ?
O9 U3 O10 88.82(14) . . ?
O8 U3 O10 91.53(13) . . ?
O15 U3 O10 67.54(10) . . ?
O9 U3 O14 87.79(14) . . ?
O8 U3 O14 91.27(13) . . ?
O15 U3 O14 53.18(10) . . ?
O10 U3 O14 120.61(11) . . ?
O9 U3 O11 94.99(14) . . ?
O8 U3 O11 85.92(13) . . ?
O15 U3 O11 119.87(10) . . ?
O10 U3 O11 52.74(10) . . ?
O14 U3 O11 172.60(10) . . ?
O9 U3 O12 87.87(14) . . ?
O8 U3 O12 92.73(13) . . ?
O15 U3 O12 172.41(10) . . ?
O10 U3 O12 119.58(10) . . ?
O14 U3 O12 119.50(10) . . ?
O11 U3 O12 67.54(10) . . ?
O9 U3 O13 91.59(14) . . ?
O8 U3 O13 88.19(12) . . ?
O15 U3 O13 120.45(10) . . ?
O10 U3 O13 171.99(11) . . ?
O14 U3 O13 67.39(10) . . ?
O11 U3 O13 119.28(10) . . ?
O12 U3 O13 52.46(10) . . ?
O9 U3 C46 87.07(15) . . ?
O8 U3 C46 92.02(14) . . ?
O15 U3 C46 26.69(12) . . ?
O10 U3 C46 94.05(12) . . ?
O14 U3 C46 26.57(11) . . ?
O11 U3 C46 146.57(12) . . ?
O12 U3 C46 145.86(12) . . ?
O13 U3 C46 93.96(12) . . ?
O9 U3 C36 91.89(14) . . ?
O8 U3 C36 88.81(13) . . ?
O15 U3 C36 93.71(12) . . ?
O10 U3 C36 26.33(11) . . ?
O14 U3 C36 146.88(12) . . ?
O11 U3 C36 26.41(11) . . ?
O12 U3 C36 93.57(11) . . ?
O13 U3 C36 145.68(12) . . ?
C46 U3 C36 120.32(13) . . ?
O9 U3 C41 90.75(15) . . ?
O8 U3 C41 89.46(13) . . ?
O15 U3 C41 146.88(12) . . ?
O10 U3 C41 145.58(12) . . ?
O14 U3 C41 93.75(12) . . ?
O11 U3 C41 93.07(12) . . ?
O12 U3 C41 26.07(11) . . ?
O13 U3 C41 26.43(11) . . ?
C46 U3 C41 120.30(13) . . ?
C36 U3 C41 119.37(13) . . ?
O10 C36 O11 120.5(4) . . ?
O10 C36 C37 119.3(4) . . ?
O11 C36 C37 120.2(4) . . ?
O10 C36 U3 59.5(2) . . ?
O11 C36 U3 60.9(2) . . ?
C37 C36 U3 178.9(3) . . ?
C38A C37 C36 127.5(8) . . ?
C38B C37 C36 121.3(11) . . ?
C38B C37 S2B 112.9(11) . . ?
C36 C37 S2B 124.0(7) . . ?
C38A C37 S2A 112.0(7) . . ?
C36 C37 S2A 120.5(3) . . ?
C37 C38A C39A 112.9(12) . . ?
C37 C38A H38A 123.5 . . ?
C39A C38A H38A 123.5 . . ?
C40A C39A C38A 111.7(10) . . ?
C40A C39A H39A 124.1 . . ?
C38A C39A H39A 124.1 . . ?
C39A C40A S2A 111.7(8) . . ?
C39A C40A H40A 124.2 . . ?
S2A C40A H40A 124.2 . . ?
C37 S2A C40A 91.6(4) . . ?
C37 C38B C39B 106(2) . . ?
C37 C38B H38B 126.9 . . ?
C39B C38B H38B 126.9 . . ?
C40B C39B C38B 110(2) . . ?
C40B C39B H39B 125.0 . . ?
C38B C39B H39B 125.0 . . ?
C39B C40B S2B 111(2) . . ?
C39B C40B H40B 124.3 . . ?
S2B C40B H40B 124.3 . . ?
C37 S2B C40B 90.5(12) . . ?
O20 C76 O21 125.9(4) . 2_765 ?
O20 C76 C77A 113.8(13) . . ?
O21 C76 C77A 120.2(13) 2_765 . ?
O20 C76 C77B 122.1(15) . . ?
O21 C76 C77B 112.0(15) 2_765 . ?
C78A C77A C76 133(3) . . ?
C78A C77A S7A 109.9(12) . . ?
C76 C77A S7A 117.2(18) . . ?
C77A C78A C79A 120(2) . . ?
C77A C78A H78A 119.9 . . ?
C79A C78A H78A 119.9 . . ?
C80A C79A C78A 105.7(17) . . ?
C80A C79A H79A 127.1 . . ?
C78A C79A H79A 127.1 . . ?
C79A C80A S7A 115.6(15) . . ?
C79A C80A H80A 122.2 . . ?
S7A C80A H80A 122.2 . . ?
C80A S7A C77A 88.1(10) . . ?
C78B C77B C76 134(3) . . ?
C78B C77B S7B 109.7(13) . . ?
C76 C77B S7B 116(2) . . ?
C77B C78B C79B 121(3) . . ?
C77B C78B H78B 119.5 . . ?
C79B C78B H78B 119.5 . . ?
C80B C79B C78B 105.4(19) . . ?
C80B C79B H79B 127.3 . . ?
C78B C79B H79B 127.3 . . ?
C79B C80B S7B 117.4(16) . . ?
C79B C80B H80B 121.3 . . ?
S7B C80B H80B 121.3 . . ?
C80B S7B C77B 86.4(11) . . ?
C73A C72 C71 123.8(14) . . ?
C73B C72 C71 123.9(11) . . ?
C73A C72 S6A 112.2(12) . . ?
C71 C72 S6A 123.7(7) . . ?
C73B C72 S6B 112.1(10) . . ?
C71 C72 S6B 123.9(4) . . ?
C72 C73A C74A 111(2) . . ?
C72 C73A H73A 124.3 . . ?
C74A C73A H73A 124.3 . . ?
C75A C74A C73A 112(3) . . ?
C75A C74A H74A 124.2 . . ?
C73A C74A H74A 124.2 . . ?
C74A C75A S6A 112(2) . . ?
C74A C75A H75A 124.0 . . ?
S6A C75A H75A 124.0 . . ?
C72 S6A C75A 91.9(13) . . ?
C72 C73B C74B 110.4(17) . . ?
C72 C73B H73B 124.8 . . ?
C74B C73B H73B 124.8 . . ?
C75B C74B C73B 113.6(16) . . ?
C75B C74B H74B 123.2 . . ?
C73B C74B H74B 123.2 . . ?
C74B C75B S6B 110.9(13) . . ?
C74B C75B H75B 124.5 . . ?
S6B C75B H75B 124.5 . . ?
C72 S6B C75B 93.0(6) . . ?
O14 C46 O15 119.9(4) . . ?
O14 C46 C47 120.5(4) . . ?
O15 C46 C47 119.6(4) . . ?
O14 C46 U3 60.4(2) . . ?
O15 C46 U3 59.8(2) . . ?
C47 C46 U3 173.0(3) . . ?
C48B C47 C46 126.4(18) . . ?
C48A C47 C46 128.0(7) . . ?
C48B C47 S4B 114.6(16) . . ?
C46 C47 S4B 118.7(9) . . ?
C48A C47 S4A 111.4(7) . . ?
C46 C47 S4A 120.6(3) . . ?
C47 C48A C49A 114.5(9) . . ?
C47 C48A H48A 122.7 . . ?
C49A C48A H48A 122.7 . . ?
C50A C49A C48A 110.1(8) . . ?
C50A C49A H49A 124.9 . . ?
C48A C49A H49A 124.9 . . ?
C49A C50A S4A 113.0(6) . . ?
C49A C50A H50A 123.5 . . ?
S4A C50A H50A 123.5 . . ?
C47 S4A C50A 91.0(3) . . ?
C47 C48B C49B 113(2) . . ?
C47 C48B H48B 123.7 . . ?
C49B C48B H48B 123.7 . . ?
C50B C49B C48B 109(2) . . ?
C50B C49B H49B 125.4 . . ?
C48B C49B H49B 125.4 . . ?
C49B C50B S4B 113(2) . . ?
C49B C50B H50B 123.5 . . ?
S4B C50B H50B 123.5 . . ?
C47 S4B C50B 90.0(14) . . ?
C18A C17 C16 125.7(11) . . ?
C16 C17 S1B 126.6(15) . . ?
C18A C17 S1A 110.8(10) . . ?
C16 C17 S1A 123.4(4) . . ?
C16 C17 C18B 123.7(19) . . ?
S1B C17 C18B 107(2) . . ?
C17 C18A C19A 114.6(16) . . ?
C17 C18A H18A 122.7 . . ?
C19A C18A H18A 122.7 . . ?
C20A C19A C18A 109.5(12) . . ?
C20A C19A H19A 125.2 . . ?
C18A C19A H19A 125.2 . . ?
C19A C20A S1A 114.0(9) . . ?
C19A C20A H20A 123.0 . . ?
S1A C20A H20A 123.0 . . ?
C17 S1A C20A 91.1(5) . . ?
C19B C18B C17 108(3) . . ?
C19B C18B H18B 125.9 . . ?
C17 C18B H18B 125.9 . . ?
C20B C19B C18B 109(3) . . ?
C20B C19B H19B 125.4 . . ?
C18B C19B H19B 125.4 . . ?
C19B C20B S1B 112(3) . . ?
C19B C20B H20B 123.8 . . ?
S1B C20B H20B 123.8 . . ?
C17 S1B C20B 94(2) . . ?

_refine_diff_density_max         1.656
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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 
# 
# Audit and citation data items may have been added by the CCDC. 
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#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1843698'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H108 N18 O44 S14 Sm2 U6'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         5164.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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

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

_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.
;

_cell_length_a                   10.2491(3)
_cell_length_b                   14.3958(5)
_cell_length_c                   29.1628(10)
_cell_angle_alpha                81.7150(10)
_cell_angle_beta                 89.029(2)
_cell_angle_gamma                82.2840(10)
_cell_volume                     4219.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_F_000             2446
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    6.677
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61859
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.411
_diffrn_reflns_theta_max         29.241
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22602
_reflns_number_gt                15984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'Superflip (Palatinus L., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22602
_refine_ls_number_parameters     1311
_refine_ls_number_restraints     1031
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.5059(5) 1.2946(3) -0.03053(19) 0.0556(14) Uani 1 1 d . . . . .
H1 H -0.508871 1.241693 -0.008314 0.067 Uiso 1 1 calc R U . . .
C2 C -0.5911(5) 1.3080(4) -0.06672(19) 0.0564(14) Uani 1 1 d . . . . .
H2 H -0.652325 1.266470 -0.068661 0.068 Uiso 1 1 calc R U . . .
C3 C -0.5846(5) 1.3839(4) -0.10020(17) 0.0512(13) Uani 1 1 d . . . . .
H3 H -0.639342 1.393786 -0.126057 0.061 Uiso 1 1 calc R U . . .
C4 C -0.4968(4) 1.4453(3) -0.09526(15) 0.0426(11) Uani 1 1 d . . . . .
H4 H -0.492021 1.497651 -0.117678 0.051 Uiso 1 1 calc R U . . .
C5 C -0.4151(4) 1.4296(3) -0.05705(14) 0.0337(10) Uani 1 1 d . . . . .
C6 C -0.3232(4) 1.4961(3) -0.04767(14) 0.0338(10) Uani 1 1 d . . . . .
C7 C -0.3003(5) 1.5720(3) -0.08067(15) 0.0430(11) Uani 1 1 d . . . . .
H7 H -0.341397 1.580887 -0.109459 0.052 Uiso 1 1 calc R U . . .
C8 C -0.2175(5) 1.6336(3) -0.07083(16) 0.0473(12) Uani 1 1 d . . . . .
H8 H -0.201386 1.684454 -0.092712 0.057 Uiso 1 1 calc R U . . .
C9 C -0.1590(4) 1.6188(3) -0.02811(16) 0.0408(11) Uani 1 1 d . . . . .
H9 H -0.101938 1.659507 -0.020707 0.049 Uiso 1 1 calc R U . . .
C10 C -0.1850(4) 1.5426(3) 0.00420(14) 0.0333(9) Uani 1 1 d . . . . .
C11 C -0.1248(4) 1.5248(3) 0.05115(15) 0.0346(10) Uani 1 1 d . . . . .
C12 C -0.0551(5) 1.5882(3) 0.06759(17) 0.0484(12) Uani 1 1 d . . . . .
H12 H -0.043665 1.644503 0.048871 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0027(5) 1.5693(4) 0.11095(19) 0.0549(14) Uani 1 1 d . . . . .
H13 H 0.043422 1.612712 0.122212 0.066 Uiso 1 1 calc R U . . .
C14 C -0.0190(5) 1.4851(4) 0.13794(17) 0.0526(13) Uani 1 1 d . . . . .
H14 H 0.015859 1.470082 0.167735 0.063 Uiso 1 1 calc R U . . .
C15 C -0.0882(5) 1.4238(3) 0.11958(16) 0.0456(12) Uani 1 1 d . . . . .
H15 H -0.098484 1.366417 0.137586 0.055 Uiso 1 1 calc R U . . .
C21 C 0.0703(6) 0.9078(4) 0.09129(18) 0.0611(15) Uani 1 1 d . . . . .
H21 H 0.025823 0.942977 0.065607 0.073 Uiso 1 1 calc R U . . .
C22 C 0.1459(6) 0.8245(4) 0.08545(19) 0.0609(15) Uani 1 1 d . . . . .
H22 H 0.150896 0.803429 0.056705 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2135(5) 0.7731(4) 0.12238(19) 0.0611(15) Uani 1 1 d . . . . .
H23 H 0.266049 0.716378 0.119426 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2024(5) 0.8069(3) 0.16421(19) 0.0566(14) Uani 1 1 d . . . . .
H24 H 0.249076 0.773290 0.189795 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1216(4) 0.8912(3) 0.16853(16) 0.0386(10) Uani 1 1 d . . . . .
C26 C 0.1053(4) 0.9288(3) 0.21288(16) 0.0379(10) Uani 1 1 d . . . . .
C27 C 0.1634(5) 0.8782(4) 0.25308(18) 0.0537(13) Uani 1 1 d . . . . .
H27 H 0.211112 0.818529 0.252944 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1486(5) 0.9181(4) 0.2929(2) 0.0612(15) Uani 1 1 d . . . . .
H28 H 0.186755 0.885304 0.320245 0.073 Uiso 1 1 calc R U . . .
C29 C 0.0783(5) 1.0060(4) 0.29298(16) 0.0534(13) Uani 1 1 d . . . . .
H29 H 0.069988 1.033483 0.320029 0.064 Uiso 1 1 calc R U . . .
C30 C 0.0198(4) 1.0533(3) 0.25220(15) 0.0379(10) Uani 1 1 d . . . . .
C31 C -0.0641(4) 1.1449(3) 0.25113(15) 0.0389(10) Uani 1 1 d . . . . .
C32 C -0.0889(5) 1.1879(4) 0.28993(18) 0.0605(15) Uani 1 1 d . . . . .
H32 H -0.047321 1.160885 0.317686 0.073 Uiso 1 1 calc R U . . .
C33 C -0.1741(6) 1.2702(4) 0.2884(2) 0.0720(17) Uani 1 1 d . . . . .
H33 H -0.188934 1.299424 0.314794 0.086 Uiso 1 1 calc R U . . .
C34 C -0.2371(6) 1.3088(4) 0.24799(18) 0.0601(14) Uani 1 1 d . . . . .
H34 H -0.297148 1.363701 0.246171 0.072 Uiso 1 1 calc R U . . .
C35 C -0.2082(5) 1.2635(3) 0.21013(16) 0.0442(11) Uani 1 1 d . . . . .
H35 H -0.250501 1.289506 0.182365 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6335(5) 0.6676(3) 0.79405(16) 0.0440(11) Uani 1 1 d . . . . .
C41 C 0.4707(5) 0.3675(3) 0.77932(17) 0.0457(12) Uani 1 1 d . . . . .
C42 C 0.3681(5) 0.3050(3) 0.79078(17) 0.0518(13) Uani 1 1 d . . . . .
C43 C 0.2392(5) 0.3301(4) 0.80099(18) 0.0570(14) Uani 1 1 d . . . . .
H43 H 0.200215 0.392274 0.800903 0.068 Uiso 1 1 calc R U . . .
C44 C 0.1727(7) 0.2513(6) 0.8116(2) 0.089(2) Uani 1 1 d . . . . .
H44 H 0.083641 0.255314 0.818982 0.107 Uiso 1 1 calc R U . . .
C45 C 0.2494(8) 0.1702(6) 0.8100(3) 0.110(3) Uani 1 1 d . . . . .
H45 H 0.220394 0.111254 0.816805 0.132 Uiso 1 1 calc R U . . .
C46 C 0.9178(5) 0.4188(4) 0.72669(18) 0.0495(12) Uani 1 1 d . . . . .
C51 C 0.3532(5) 0.8592(4) 0.4016(2) 0.0613(15) Uani 1 1 d . . . . .
H51 H 0.349831 0.910288 0.418055 0.074 Uiso 1 1 calc R U . . .
C52 C 0.4481(6) 0.8490(5) 0.3675(2) 0.0761(19) Uani 1 1 d . . . . .
H52 H 0.508249 0.892146 0.361494 0.091 Uiso 1 1 calc R U . . .
C53 C 0.4520(6) 0.7748(5) 0.3429(2) 0.079(2) Uani 1 1 d . . . . .
H53 H 0.512390 0.768555 0.319072 0.094 Uiso 1 1 calc R U . . .
C54 C 0.3670(6) 0.7101(5) 0.3536(2) 0.0703(17) Uani 1 1 d . . . . .
H54 H 0.369190 0.658909 0.337300 0.084 Uiso 1 1 calc R U . . .
C55 C 0.2770(5) 0.7214(4) 0.38900(17) 0.0509(13) Uani 1 1 d . . . . .
C56 C 0.1877(6) 0.6500(4) 0.40463(18) 0.0560(14) Uani 1 1 d . . . . .
C57 C 0.2183(8) 0.5563(5) 0.3973(2) 0.088(2) Uani 1 1 d . . . . .
H57 H 0.293664 0.537345 0.381034 0.105 Uiso 1 1 calc R U . . .
C58 C 0.1358(9) 0.4924(5) 0.4145(3) 0.100(3) Uani 1 1 d . . . . .
H58 H 0.158016 0.428607 0.411727 0.120 Uiso 1 1 calc R U . . .
C59 C 0.0217(9) 0.5218(5) 0.4355(2) 0.091(2) Uani 1 1 d . . . . .
H59 H -0.036395 0.479247 0.446182 0.110 Uiso 1 1 calc R U . . .
C60 C -0.0071(7) 0.6180(4) 0.44072(18) 0.0621(16) Uani 1 1 d . . . . .
C61 C -0.1328(7) 0.6566(5) 0.46130(19) 0.0695(17) Uani 1 1 d . . . . .
C62 C -0.2382(9) 0.6049(6) 0.4687(3) 0.115(3) Uani 1 1 d . . . . .
H62 H -0.229363 0.541980 0.463760 0.138 Uiso 1 1 calc R U . . .
C63 C -0.3569(10) 0.6489(8) 0.4835(3) 0.139(4) Uani 1 1 d . . . . .
H63 H -0.428384 0.615218 0.488538 0.166 Uiso 1 1 calc R U . . .
C64 C -0.3692(8) 0.7402(7) 0.4905(3) 0.112(3) Uani 1 1 d . . . . .
H64 H -0.449555 0.771252 0.499024 0.134 Uiso 1 1 calc R U . . .
C65 C -0.2594(7) 0.7859(6) 0.4848(2) 0.087(2) Uani 1 1 d . . . . .
H65 H -0.266012 0.847619 0.491513 0.105 Uiso 1 1 calc R U . . .
C66 C 0.2348(5) 0.7531(4) 0.52876(16) 0.0499(13) Uani 1 1 d . . . . .
C67 C 0.3226(5) 0.7075(4) 0.56785(17) 0.0537(13) Uani 1 1 d . . . . .
C68 C 0.4289(5) 0.7422(4) 0.58658(17) 0.0547(13) Uani 1 1 d . . . . .
H68 H 0.459407 0.799653 0.576461 0.066 Uiso 1 1 calc R U . . .
C69 C 0.4814(6) 0.6725(5) 0.6242(2) 0.083(2) Uani 1 1 d . . . . .
H69 H 0.552716 0.680611 0.641824 0.099 Uiso 1 1 calc R U . . .
C70 C 0.4213(7) 0.5955(5) 0.6322(2) 0.094(2) Uani 1 1 d . . . . .
H70 H 0.445628 0.545211 0.655572 0.113 Uiso 1 1 calc R U . . .
C76 C -0.0979(5) 0.9227(4) 0.56020(15) 0.0446(12) Uani 1 1 d . . . . .
N1 N -0.4178(4) 1.3528(3) -0.02474(13) 0.0426(9) Uani 1 1 d . . . . .
N2 N -0.2658(3) 1.4816(2) -0.00566(11) 0.0299(7) Uani 1 1 d . . . . .
N3 N -0.1417(3) 1.4421(2) 0.07721(12) 0.0352(8) Uani 1 1 d . . . . .
N4 N 0.0564(4) 0.9418(3) 0.13161(13) 0.0469(10) Uani 1 1 d . . . . .
N5 N 0.0340(3) 1.0151(2) 0.21224(12) 0.0351(8) Uani 1 1 d . . . . .
N6 N -0.1230(4) 1.1843(2) 0.21047(12) 0.0399(9) Uani 1 1 d . . . . .
N7 N 0.2668(4) 0.7977(3) 0.41142(13) 0.0474(10) Uani 1 1 d . . . . .
N8 N 0.0783(4) 0.6800(3) 0.42683(13) 0.0487(10) Uani 1 1 d . . . . .
N9 N -0.1421(5) 0.7460(3) 0.46998(14) 0.0600(12) Uani 1 1 d . . . . .
O1 O -0.4107(3) 1.3547(2) 0.07550(10) 0.0442(8) Uani 1 1 d . . . . .
O2 O -0.1192(3) 1.2875(2) 0.01363(10) 0.0405(7) Uani 1 1 d . . . . .
O3 O -0.3180(3) 1.1655(2) 0.03540(11) 0.0436(8) Uani 1 1 d . . . . .
O4 O -0.1392(3) 1.0686(2) 0.06199(11) 0.0533(9) Uani 1 1 d . . . . .
O5 O -0.1879(3) 1.23861(19) 0.10957(10) 0.0444(8) Uani 1 1 d . . . . .
O6 O -0.2205(3) 1.0500(2) 0.15572(11) 0.0491(8) Uani 1 1 d . . . . .
O7 O 0.0669(3) 1.1527(2) 0.12178(11) 0.0507(8) Uani 1 1 d . . . . .
O8 O 0.7328(3) 0.4378(2) 0.82321(10) 0.0501(8) Uani 1 1 d . . . . .
O9 O 0.6204(4) 0.5293(3) 0.71030(11) 0.0649(10) Uani 1 1 d . . . . .
O10 O 0.7387(3) 0.6395(2) 0.77420(12) 0.0564(9) Uani 1 1 d . . . . .
O11 O 0.5467(3) 0.6130(2) 0.80290(12) 0.0521(9) Uani 1 1 d . . . . .
O12 O 0.4479(3) 0.4525(2) 0.78574(12) 0.0518(9) Uani 1 1 d . . . . .
O13 O 0.5822(3) 0.3345(2) 0.76431(12) 0.0531(9) Uani 1 1 d . . . . .
O14 O 0.8287(3) 0.3655(2) 0.73309(12) 0.0567(9) Uani 1 1 d . . . . .
O15 O 0.9028(3) 0.4977(3) 0.74156(13) 0.0628(10) Uani 1 1 d . . . . .
O16 O 0.2507(4) 0.8346(3) 0.50861(12) 0.0647(10) Uani 1 1 d . . . . .
O17 O 0.1449(4) 0.7088(2) 0.51737(11) 0.0560(9) Uani 1 1 d . . . . .
O18 O -0.0369(3) 0.8697(2) 0.37768(10) 0.0524(9) Uani 1 1 d . . . . .
O19 O -0.1478(4) 0.9525(3) 0.42720(12) 0.0663(11) Uani 1 1 d . . . . .
O20 O -0.0404(4) 0.8945(2) 0.52591(11) 0.0545(9) Uani 1 1 d . . . . .
O21 O 0.1281(4) 0.9926(2) 0.43426(12) 0.0587(10) Uani 1 1 d . . . . .
OW1 O 0.3941(9) 0.9765(5) 0.5274(3) 0.221(4) Uani 1 1 d . . . . .
S3 S 0.4070(2) 0.18525(11) 0.79435(8) 0.0941(6) Uani 1 1 d . . . . .
S5 S 0.29662(19) 0.59955(12) 0.59535(6) 0.0933(6) Uani 1 1 d . . . . .
Sm1 Sm 0.05287(2) 0.84431(2) 0.45876(2) 0.03987(6) Uani 1 1 d . . . . .
U1 U -0.08145(2) 1.10620(2) 0.13686(2) 0.03484(5) Uani 1 1 d . . . . .
U2 U -0.26254(2) 1.31689(2) 0.04715(2) 0.03014(4) Uani 1 1 d . . . . .
U3 U 0.67572(2) 0.48438(2) 0.76671(2) 0.03789(5) Uani 1 1 d . . . . .
C71 C -0.1310(5) 0.9297(4) 0.38724(18) 0.0512(13) Uani 1 1 d D U . . .
C72A C -0.229(3) 0.971(2) 0.3499(8) 0.052(5) Uani 0.650(6) 1 d D U P A 1
C73A C -0.314(2) 1.0539(15) 0.3514(6) 0.061(4) Uani 0.650(6) 1 d D U P A 1
H73A H -0.323168 1.091732 0.374801 0.073 Uiso 0.650(6) 1 calc R U P A 1
C74A C -0.3916(17) 1.0691(9) 0.3033(5) 0.075(4) Uani 0.650(6) 1 d D U P A 1
H74A H -0.464327 1.114535 0.295684 0.090 Uiso 0.650(6) 1 calc R U P A 1
C75A C -0.3394(18) 1.0092(10) 0.2760(5) 0.071(4) Uani 0.650(6) 1 d D U P A 1
H75A H -0.367719 1.010742 0.245698 0.085 Uiso 0.650(6) 1 calc R U P A 1
S6A S -0.2312(6) 0.9386(4) 0.29789(13) 0.0618(11) Uani 0.650(6) 1 d D U P A 1
C72B C -0.221(5) 0.983(4) 0.3506(13) 0.047(6) Uani 0.350(6) 1 d D U P A 2
C73B C -0.240(4) 0.956(2) 0.3083(9) 0.048(5) Uani 0.350(6) 1 d D U P A 2
H73B H -0.197006 0.904379 0.296023 0.058 Uiso 0.350(6) 1 calc R U P A 2
C74B C -0.357(3) 1.0364(16) 0.2848(8) 0.053(5) Uani 0.350(6) 1 d D U P A 2
H74B H -0.391685 1.039267 0.255249 0.064 Uiso 0.350(6) 1 calc R U P A 2
C75B C -0.395(3) 1.0970(17) 0.3143(7) 0.060(5) Uani 0.350(6) 1 d D U P A 2
H75B H -0.448375 1.154591 0.306253 0.072 Uiso 0.350(6) 1 calc R U P A 2
S6B S -0.3452(13) 1.0628(10) 0.3598(5) 0.088(3) Uani 0.350(6) 1 d D U P A 2
C37 C 0.6135(4) 0.7623(3) 0.80704(15) 0.0405(10) Uani 1 1 d D U . . .
C38A C 0.5160(13) 0.7977(12) 0.8358(7) 0.051(4) Uani 0.788(6) 1 d D U P B 1
H38A H 0.452847 0.763574 0.850786 0.061 Uiso 0.788(6) 1 calc R U P B 1
C39A C 0.5267(12) 0.8945(8) 0.8390(6) 0.059(3) Uani 0.788(6) 1 d D U P B 1
H39A H 0.468347 0.931417 0.855936 0.071 Uiso 0.788(6) 1 calc R U P B 1
C40A C 0.6300(8) 0.9278(6) 0.8150(4) 0.071(3) Uani 0.788(6) 1 d D U P B 1
H40A H 0.650553 0.989182 0.813491 0.085 Uiso 0.788(6) 1 calc R U P B 1
S2A S 0.7164(2) 0.84142(17) 0.78822(10) 0.0731(10) Uani 0.788(6) 1 d D U P B 1
C38B C 0.723(2) 0.8132(17) 0.8084(11) 0.052(6) Uani 0.212(6) 1 d D U P B 2
H38B H 0.810051 0.793109 0.801618 0.062 Uiso 0.212(6) 1 calc R U P B 2
C39B C 0.670(3) 0.9029(19) 0.8226(18) 0.065(7) Uani 0.212(6) 1 d D U P B 2
H39B H 0.721398 0.950427 0.824737 0.078 Uiso 0.212(6) 1 calc R U P B 2
C40B C 0.539(4) 0.913(2) 0.833(3) 0.053(7) Uani 0.212(6) 1 d D U P B 2
H40B H 0.489064 0.968923 0.839240 0.063 Uiso 0.212(6) 1 calc R U P B 2
S2B S 0.4805(13) 0.8085(12) 0.8317(8) 0.051(3) Uani 0.212(6) 1 d D U P B 2
C47 C 1.0357(5) 0.3913(3) 0.70097(17) 0.0446(11) Uani 1 1 d D U . . .
C48A C 1.0677(18) 0.3134(10) 0.6824(7) 0.060(3) Uani 0.785(5) 1 d D U P C 1
H48A H 1.014332 0.265489 0.685069 0.072 Uiso 0.785(5) 1 calc R U P C 1
C49A C 1.1886(11) 0.3071(11) 0.6581(7) 0.065(4) Uani 0.785(5) 1 d D U P C 1
H49A H 1.222537 0.256861 0.642715 0.078 Uiso 0.785(5) 1 calc R U P C 1
C50A C 1.2471(13) 0.3844(12) 0.6604(6) 0.069(3) Uani 0.785(5) 1 d D U P C 1
H50A H 1.328625 0.393470 0.647302 0.083 Uiso 0.785(5) 1 calc R U P C 1
S4A S 1.1545(3) 0.46491(17) 0.69040(14) 0.0655(8) Uani 0.785(5) 1 d D U P C 1
C48B C 1.137(3) 0.438(2) 0.6946(18) 0.059(7) Uani 0.215(5) 1 d D U P C 2
H48B H 1.139256 0.496836 0.703836 0.071 Uiso 0.215(5) 1 calc R U P C 2
C49B C 1.242(4) 0.388(4) 0.672(2) 0.067(8) Uani 0.215(5) 1 d D U P C 2
H49B H 1.321052 0.411162 0.663272 0.080 Uiso 0.215(5) 1 calc R U P C 2
C50B C 1.211(4) 0.304(4) 0.664(3) 0.063(8) Uani 0.215(5) 1 d D U P C 2
H50B H 1.268202 0.258918 0.651291 0.075 Uiso 0.215(5) 1 calc R U P C 2
S4B S 1.0512(18) 0.2875(10) 0.6811(7) 0.057(3) Uani 0.215(5) 1 d D U P C 2
C77A C -0.135(7) 0.855(2) 0.6001(16) 0.041(6) Uani 0.378(5) 1 d D U P D 1
C78A C -0.222(4) 0.870(2) 0.6331(13) 0.050(6) Uani 0.378(5) 1 d D U P D 1
H78A H -0.267309 0.929956 0.634664 0.060 Uiso 0.378(5) 1 calc R U P D 1
C79A C -0.242(3) 0.7890(16) 0.6666(11) 0.056(5) Uani 0.378(5) 1 d D U P D 1
H79A H -0.300798 0.787372 0.691345 0.068 Uiso 0.378(5) 1 calc R U P D 1
C80A C -0.161(3) 0.7184(18) 0.6546(10) 0.061(6) Uani 0.378(5) 1 d D U P D 1
H80A H -0.157359 0.658108 0.671428 0.073 Uiso 0.378(5) 1 calc R U P D 1
S7A S -0.0600(14) 0.7394(6) 0.6066(5) 0.058(2) Uani 0.378(5) 1 d D U P D 1
C77B C -0.136(4) 0.8475(16) 0.5966(9) 0.040(4) Uani 0.622(5) 1 d D U P D 2
C78B C -0.082(3) 0.7578(15) 0.6056(11) 0.059(5) Uani 0.622(5) 1 d D U P D 2
H78B H -0.019287 0.731355 0.585971 0.071 Uiso 0.622(5) 1 calc R U P D 2
C79B C -0.1237(18) 0.7030(12) 0.6474(6) 0.060(3) Uani 0.622(5) 1 d D U P D 2
H79B H -0.092184 0.640643 0.659049 0.072 Uiso 0.622(5) 1 calc R U P D 2
C80B C -0.2161(19) 0.7595(9) 0.6656(7) 0.059(4) Uani 0.622(5) 1 d D U P D 2
H80B H -0.260351 0.738787 0.692441 0.071 Uiso 0.622(5) 1 calc R U P D 2
S7B S -0.2510(7) 0.8733(5) 0.6373(2) 0.0668(15) Uani 0.622(5) 1 d D U P D 2
C16 C -0.2405(5) 1.0893(3) 0.03729(16) 0.0406(11) Uani 1 1 d . . . E 2
C17A C -0.2726(14) 1.0225(6) 0.0070(4) 0.0487(18) Uani 0.832(6) 1 d D U P F 1
C18A C -0.368(2) 1.0390(16) -0.0244(7) 0.091(4) Uani 0.832(6) 1 d D U P F 1
H18A H -0.428357 1.094090 -0.028945 0.109 Uiso 0.832(6) 1 calc R U P F 1
C19A C -0.3684(12) 0.9603(9) -0.0511(4) 0.107(4) Uani 0.832(6) 1 d D U P F 1
H19A H -0.428328 0.958890 -0.074450 0.128 Uiso 0.832(6) 1 calc R U P F 1
C20A C -0.2735(12) 0.8925(10) -0.0378(4) 0.104(4) Uani 0.832(6) 1 d D U P F 1
H20A H -0.259277 0.836435 -0.050596 0.124 Uiso 0.832(6) 1 calc R U P F 1
S1A S -0.1769(3) 0.91627(19) 0.00575(10) 0.0945(11) Uani 0.832(6) 1 d D U P F 1
C17B C -0.262(8) 1.013(3) 0.008(2) 0.074(9) Uani 0.168(6) 1 d D U P E 2
C18B C -0.228(5) 0.918(3) 0.0183(14) 0.075(8) Uani 0.168(6) 1 d D U P E 2
H18B H -0.209727 0.884712 0.047615 0.090 Uiso 0.168(6) 1 calc R U P F 2
C19B C -0.227(5) 0.879(3) -0.0256(17) 0.085(9) Uani 0.168(6) 1 d D U P E 2
H19B H -0.168664 0.827938 -0.033284 0.102 Uiso 0.168(6) 1 calc R U P F 2
C20B C -0.323(7) 0.927(3) -0.0520(19) 0.094(9) Uani 0.168(6) 1 d D U P E 2
H20B H -0.357159 0.905766 -0.077348 0.113 Uiso 0.168(6) 1 calc R U P F 2
S1B S -0.380(3) 1.035(2) -0.0344(10) 0.093(6) Uani 0.168(6) 1 d D U P E 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
C1 N1 1.339(6) . ?
C1 C2 1.357(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.349(5) . ?
C5 C6 1.484(6) . ?
C6 N2 1.345(5) . ?
C6 C7 1.390(6) . ?
C7 C8 1.369(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.348(5) . ?
C10 C11 1.485(6) . ?
C11 N3 1.346(5) . ?
C11 C12 1.373(6) . ?
C12 C13 1.359(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9300 . ?
C15 N3 1.337(5) . ?
C15 H15 0.9300 . ?
C21 N4 1.335(6) . ?
C21 C22 1.369(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.358(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(6) . ?
C24 H24 0.9300 . ?
C25 N4 1.343(5) . ?
C25 C26 1.471(6) . ?
C26 N5 1.352(5) . ?
C26 C27 1.386(6) . ?
C27 C28 1.365(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(6) . ?
C29 H29 0.9300 . ?
C30 N5 1.356(5) . ?
C30 C31 1.471(6) . ?
C31 N6 1.353(5) . ?
C31 C32 1.371(6) . ?
C32 C33 1.369(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(6) . ?
C34 H34 0.9300 . ?
C35 N6 1.339(5) . ?
C35 H35 0.9300 . ?
C36 O10 1.261(5) . ?
C36 O11 1.265(5) . ?
C36 C37 1.454(6) . ?
C36 U3 2.841(5) . ?
C41 O12 1.255(5) . ?
C41 O13 1.273(6) . ?
C41 C42 1.477(7) . ?
C41 U3 2.851(5) . ?
C42 C43 1.362(7) . ?
C42 S3 1.705(5) . ?
C43 C44 1.396(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.323(10) . ?
C44 H44 0.9300 . ?
C45 S3 1.705(8) . ?
C45 H45 0.9300 . ?
C46 O15 1.263(6) . ?
C46 O14 1.264(6) . ?
C46 C47 1.451(7) . ?
C46 U3 2.829(5) . ?
C51 N7 1.335(6) . ?
C51 C52 1.388(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.366(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.360(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.385(7) . ?
C54 H54 0.9300 . ?
C55 N7 1.349(6) . ?
C55 C56 1.485(7) . ?
C56 N8 1.337(6) . ?
C56 C57 1.389(7) . ?
C57 C58 1.370(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.356(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.406(8) . ?
C59 H59 0.9300 . ?
C60 N8 1.349(6) . ?
C60 C61 1.485(9) . ?
C61 N9 1.338(7) . ?
C61 C62 1.388(9) . ?
C62 C63 1.385(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.349(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.375(9) . ?
C64 H64 0.9300 . ?
C65 N9 1.353(8) . ?
C65 H65 0.9300 . ?
C66 O17 1.262(6) . ?
C66 O16 1.264(6) . ?
C66 C67 1.483(7) . ?
C66 Sm1 2.840(5) . ?
C67 C68 1.407(7) . ?
C67 S5 1.695(5) . ?
C68 C69 1.435(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.329(9) . ?
C69 H69 0.9300 . ?
C70 S5 1.673(6) . ?
C70 H70 0.9300 . ?
C76 O20 1.243(5) . ?
C76 O21 1.250(5) 2_576 ?
C76 C77A 1.49(2) . ?
C76 C77B 1.489(13) . ?
N1 U2 2.603(4) . ?
N2 U2 2.631(3) . ?
N3 U2 2.578(3) . ?
N4 U1 2.612(4) . ?
N5 U1 2.606(3) . ?
N6 U1 2.567(4) . ?
N7 Sm1 2.633(4) . ?
N8 Sm1 2.645(4) . ?
N9 Sm1 2.590(4) . ?
O1 U2 1.775(3) . ?
O2 U2 1.788(3) . ?
O3 C16 1.260(5) . ?
O3 U2 2.396(3) . ?
O4 C16 1.251(5) . ?
O4 U1 2.425(3) . ?
O5 U2 2.096(3) . ?
O5 U1 2.119(3) . ?
O6 U1 1.772(3) . ?
O7 U1 1.766(3) . ?
O8 U3 1.765(3) . ?
O9 U3 1.753(3) . ?
O10 U3 2.446(3) . ?
O11 U3 2.480(3) . ?
O12 U3 2.478(3) . ?
O13 U3 2.485(3) . ?
O14 U3 2.461(3) . ?
O15 U3 2.452(3) . ?
O16 Sm1 2.492(4) . ?
O17 Sm1 2.493(3) . ?
O18 C71 1.261(6) . ?
O18 Sm1 2.511(3) . ?
O19 C71 1.258(6) . ?
O19 Sm1 2.508(4) . ?
O20 Sm1 2.330(3) . ?
O21 Sm1 2.376(3) . ?
Sm1 C71 2.861(5) . ?
U1 U2 3.9818(2) . ?
C71 C72B 1.485(14) . ?
C71 C72A 1.500(10) . ?
C72A C73A 1.38(3) . ?
C72A S6A 1.65(2) . ?
C73A C74A 1.60(2) . ?
C73A H73A 0.9300 . ?
C74A C75A 1.314(12) . ?
C74A H74A 0.9300 . ?
C75A S6A 1.485(13) . ?
C75A H75A 0.9300 . ?
C72B C73B 1.37(3) . ?
C72B S6B 1.64(4) . ?
C73B C74B 1.63(3) . ?
C73B H73B 0.9300 . ?
C74B C75B 1.330(16) . ?
C74B S6B 2.28(2) . ?
C74B H74B 0.9300 . ?
C75B S6B 1.427(19) . ?
C75B H75B 0.9300 . ?
C37 C38A 1.387(16) . ?
C37 C38B 1.42(2) . ?
C37 S2B 1.637(13) . ?
C37 S2A 1.684(5) . ?
C38A C39A 1.428(17) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.362(11) . ?
C39A H39A 0.9300 . ?
C40A S2A 1.704(10) . ?
C40A H40A 0.9300 . ?
C38B C39B 1.45(2) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.361(19) . ?
C39B H39B 0.9300 . ?
C40B S2B 1.70(2) . ?
C40B H40B 0.9300 . ?
C47 C48B 1.30(2) . ?
C47 C48A 1.314(13) . ?
C47 S4B 1.665(11) . ?
C47 S4A 1.715(5) . ?
C48A C49A 1.417(17) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.343(10) . ?
C49A H49A 0.9300 . ?
C50A S4A 1.726(11) . ?
C50A H50A 0.9300 . ?
C48B C49B 1.42(3) . ?
C48B H48B 0.9300 . ?
C49B C50B 1.352(18) . ?
C49B H49B 0.9300 . ?
C50B S4B 1.74(2) . ?
C50B H50B 0.9300 . ?
C77A C78A 1.32(4) . ?
C77A S7A 1.72(4) . ?
C78A C79A 1.45(3) . ?
C78A H78A 0.9300 . ?
C79A C80A 1.309(16) . ?
C79A H79A 0.9300 . ?
C80A S7A 1.742(18) . ?
C80A H80A 0.9300 . ?
C77B C78B 1.33(3) . ?
C77B S7B 1.71(3) . ?
C78B C79B 1.45(2) . ?
C78B H78B 0.9300 . ?
C79B C80B 1.320(12) . ?
C79B H79B 0.9300 . ?
C80B S7B 1.719(13) . ?
C80B H80B 0.9300 . ?
C16 C17B 1.53(3) . ?
C17A C18A 1.329(16) . ?
C17A S1A 1.707(10) . ?
C18A C19A 1.46(2) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.303(13) . ?
C19A H19A 0.9300 . ?
C20A S1A 1.723(10) . ?
C20A H20A 0.9300 . ?
C17B C18B 1.35(3) . ?
C17B S1B 1.71(2) . ?
C18B C19B 1.48(3) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.32(2) . ?
C19B H19B 0.9300 . ?
C20B S1B 1.72(2) . ?
C20B H20B 0.9300 . ?

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
N1 C1 C2 124.2(5) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 118.2(5) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 115.7(4) . . ?
C4 C5 C6 123.3(4) . . ?
N2 C6 C7 121.3(4) . . ?
N2 C6 C5 117.5(4) . . ?
C7 C6 C5 121.1(4) . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 121.5(4) . . ?
N2 C10 C11 117.0(4) . . ?
C9 C10 C11 121.5(4) . . ?
N3 C11 C12 121.1(4) . . ?
N3 C11 C10 116.4(4) . . ?
C12 C11 C10 122.5(4) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.0(5) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
N3 C15 C14 123.5(4) . . ?
N3 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
N4 C21 C22 124.0(5) . . ?
N4 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C23 C22 C21 118.8(5) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 118.5(5) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N4 C25 C24 120.5(5) . . ?
N4 C25 C26 117.5(4) . . ?
C24 C25 C26 122.1(4) . . ?
N5 C26 C27 122.1(4) . . ?
N5 C26 C25 117.0(4) . . ?
C27 C26 C25 120.9(4) . . ?
C28 C27 C26 118.3(5) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 120.7(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.0(5) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N5 C30 C29 121.1(4) . . ?
N5 C30 C31 117.7(4) . . ?
C29 C30 C31 121.2(4) . . ?
N6 C31 C32 119.9(4) . . ?
N6 C31 C30 117.6(4) . . ?
C32 C31 C30 122.4(4) . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 117.3(5) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
N6 C35 C34 124.3(5) . . ?
N6 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?
O10 C36 O11 119.8(4) . . ?
O10 C36 C37 119.8(4) . . ?
O11 C36 C37 120.4(4) . . ?
O10 C36 U3 59.1(2) . . ?
O11 C36 U3 60.7(2) . . ?
C37 C36 U3 178.6(3) . . ?
O12 C41 O13 120.5(4) . . ?
O12 C41 C42 119.3(5) . . ?
O13 C41 C42 120.1(4) . . ?
O12 C41 U3 60.1(2) . . ?
O13 C41 U3 60.5(2) . . ?
C42 C41 U3 174.3(3) . . ?
C43 C42 C41 128.0(5) . . ?
C43 C42 S3 111.8(4) . . ?
C41 C42 S3 120.2(4) . . ?
C42 C43 C44 111.9(6) . . ?
C42 C43 H43 124.0 . . ?
C44 C43 H43 124.0 . . ?
C45 C44 C43 113.0(6) . . ?
C45 C44 H44 123.5 . . ?
C43 C44 H44 123.5 . . ?
C44 C45 S3 112.9(5) . . ?
C44 C45 H45 123.6 . . ?
S3 C45 H45 123.6 . . ?
O15 C46 O14 120.0(5) . . ?
O15 C46 C47 119.6(5) . . ?
O14 C46 C47 120.4(5) . . ?
O15 C46 U3 59.9(3) . . ?
O14 C46 U3 60.3(3) . . ?
C47 C46 U3 173.2(4) . . ?
N7 C51 C52 121.7(6) . . ?
N7 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 119.2(6) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C54 C53 C52 119.6(6) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 119.2(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
N7 C55 C54 121.6(6) . . ?
N7 C55 C56 116.4(4) . . ?
C54 C55 C56 122.0(5) . . ?
N8 C56 C57 121.9(6) . . ?
N8 C56 C55 116.7(4) . . ?
C57 C56 C55 121.3(6) . . ?
C58 C57 C56 118.9(7) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C59 C58 C57 120.1(7) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 118.8(7) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
N8 C60 C59 121.3(6) . . ?
N8 C60 C61 116.8(5) . . ?
C59 C60 C61 121.9(6) . . ?
N9 C61 C62 121.4(7) . . ?
N9 C61 C60 116.4(5) . . ?
C62 C61 C60 122.0(7) . . ?
C63 C62 C61 118.8(8) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C64 C63 C62 120.4(8) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 117.9(9) . . ?
C63 C64 H64 121.0 . . ?
C65 C64 H64 121.0 . . ?
N9 C65 C64 123.5(8) . . ?
N9 C65 H65 118.2 . . ?
C64 C65 H65 118.2 . . ?
O17 C66 O16 122.4(5) . . ?
O17 C66 C67 118.1(5) . . ?
O16 C66 C67 119.5(5) . . ?
O17 C66 Sm1 61.3(2) . . ?
O16 C66 Sm1 61.2(3) . . ?
C67 C66 Sm1 175.8(3) . . ?
C68 C67 C66 128.5(5) . . ?
C68 C67 S5 112.8(4) . . ?
C66 C67 S5 118.7(4) . . ?
C67 C68 C69 107.2(5) . . ?
C67 C68 H68 126.4 . . ?
C69 C68 H68 126.4 . . ?
C70 C69 C68 115.5(6) . . ?
C70 C69 H69 122.2 . . ?
C68 C69 H69 122.2 . . ?
C69 C70 S5 112.1(5) . . ?
C69 C70 H70 124.0 . . ?
S5 C70 H70 124.0 . . ?
O20 C76 O21 125.6(4) . 2_576 ?
O20 C76 C77A 121.1(17) . . ?
O21 C76 C77A 113.3(17) 2_576 . ?
O20 C76 C77B 115.7(11) . . ?
O21 C76 C77B 118.7(11) 2_576 . ?
C1 N1 C5 117.3(4) . . ?
C1 N1 U2 120.2(3) . . ?
C5 N1 U2 122.5(3) . . ?
C6 N2 C10 118.6(3) . . ?
C6 N2 U2 119.9(3) . . ?
C10 N2 U2 119.6(3) . . ?
C15 N3 C11 117.8(4) . . ?
C15 N3 U2 119.5(3) . . ?
C11 N3 U2 122.6(3) . . ?
C21 N4 C25 117.8(4) . . ?
C21 N4 U1 120.7(3) . . ?
C25 N4 U1 121.3(3) . . ?
C26 N5 C30 118.8(4) . . ?
C26 N5 U1 121.5(3) . . ?
C30 N5 U1 119.7(3) . . ?
C35 N6 C31 117.9(4) . . ?
C35 N6 U1 120.7(3) . . ?
C31 N6 U1 121.3(3) . . ?
C51 N7 C55 118.6(5) . . ?
C51 N7 Sm1 119.7(3) . . ?
C55 N7 Sm1 120.3(3) . . ?
C56 N8 C60 118.7(5) . . ?
C56 N8 Sm1 120.6(3) . . ?
C60 N8 Sm1 119.4(4) . . ?
C61 N9 C65 117.8(6) . . ?
C61 N9 Sm1 122.8(4) . . ?
C65 N9 Sm1 119.4(4) . . ?
C16 O3 U2 126.7(3) . . ?
C16 O4 U1 133.4(3) . . ?
U2 O5 U1 141.69(15) . . ?
C36 O10 U3 94.6(3) . . ?
C36 O11 U3 92.9(3) . . ?
C41 O12 U3 93.8(3) . . ?
C41 O13 U3 93.0(3) . . ?
C46 O14 U3 93.2(3) . . ?
C46 O15 U3 93.6(3) . . ?
C66 O16 Sm1 92.4(3) . . ?
C66 O17 Sm1 92.4(3) . . ?
C71 O18 Sm1 92.6(3) . . ?
C71 O19 Sm1 92.8(3) . . ?
C76 O20 Sm1 175.8(3) . . ?
C76 O21 Sm1 138.2(3) 2_576 . ?
C45 S3 C42 90.5(3) . . ?
C70 S5 C67 92.3(3) . . ?
O20 Sm1 O21 92.37(11) . . ?
O20 Sm1 O16 78.29(13) . . ?
O21 Sm1 O16 77.82(13) . . ?
O20 Sm1 O17 79.99(11) . . ?
O21 Sm1 O17 130.54(12) . . ?
O16 Sm1 O17 52.74(11) . . ?
O20 Sm1 O19 78.36(12) . . ?
O21 Sm1 O19 75.07(13) . . ?
O16 Sm1 O19 143.14(13) . . ?
O17 Sm1 O19 147.02(12) . . ?
O20 Sm1 O18 129.97(12) . . ?
O21 Sm1 O18 82.78(12) . . ?
O16 Sm1 O18 146.48(12) . . ?
O17 Sm1 O18 137.92(11) . . ?
O19 Sm1 O18 52.18(11) . . ?
O20 Sm1 N9 79.70(13) . . ?
O21 Sm1 N9 148.40(15) . . ?
O16 Sm1 N9 129.06(13) . . ?
O17 Sm1 N9 78.51(13) . . ?
O19 Sm1 N9 73.38(14) . . ?
O18 Sm1 N9 79.39(12) . . ?
O20 Sm1 N7 148.36(13) . . ?
O21 Sm1 N7 77.03(12) . . ?
O16 Sm1 N7 70.39(12) . . ?
O17 Sm1 N7 84.56(12) . . ?
O19 Sm1 N7 125.62(11) . . ?
O18 Sm1 N7 78.82(11) . . ?
N9 Sm1 N7 123.97(14) . . ?
O20 Sm1 N8 132.89(12) . . ?
O21 Sm1 N8 134.60(12) . . ?
O16 Sm1 N8 104.46(13) . . ?
O17 Sm1 N8 67.04(11) . . ?
O19 Sm1 N8 112.35(13) . . ?
O18 Sm1 N8 71.00(11) . . ?
N9 Sm1 N8 61.95(15) . . ?
N7 Sm1 N8 62.22(13) . . ?
O20 Sm1 C66 77.01(13) . . ?
O21 Sm1 C66 104.22(15) . . ?
O16 Sm1 C66 26.40(13) . . ?
O17 Sm1 C66 26.37(13) . . ?
O19 Sm1 C66 155.31(12) . . ?
O18 Sm1 C66 152.41(12) . . ?
N9 Sm1 C66 103.66(16) . . ?
N7 Sm1 C66 76.93(13) . . ?
N8 Sm1 C66 86.08(14) . . ?
O20 Sm1 C71 104.19(14) . . ?
O21 Sm1 C71 77.46(14) . . ?
O16 Sm1 C71 155.24(13) . . ?
O17 Sm1 C71 151.88(13) . . ?
O19 Sm1 C71 26.06(12) . . ?
O18 Sm1 C71 26.13(12) . . ?
N9 Sm1 C71 75.03(14) . . ?
N7 Sm1 C71 102.43(14) . . ?
N8 Sm1 C71 91.89(14) . . ?
C66 Sm1 C71 177.95(16) . . ?
O7 U1 O6 174.12(14) . . ?
O7 U1 O5 89.26(14) . . ?
O6 U1 O5 96.38(13) . . ?
O7 U1 O4 99.33(14) . . ?
O6 U1 O4 83.23(14) . . ?
O5 U1 O4 81.15(11) . . ?
O7 U1 N6 95.74(13) . . ?
O6 U1 N6 83.77(13) . . ?
O5 U1 N6 78.85(11) . . ?
O4 U1 N6 154.71(11) . . ?
O7 U1 N5 88.32(12) . . ?
O6 U1 N5 86.22(13) . . ?
O5 U1 N5 141.92(11) . . ?
O4 U1 N5 136.66(11) . . ?
N6 U1 N5 63.62(11) . . ?
O7 U1 N4 85.09(14) . . ?
O6 U1 N4 90.46(13) . . ?
O5 U1 N4 154.85(12) . . ?
O4 U1 N4 75.65(11) . . ?
N6 U1 N4 126.06(12) . . ?
N5 U1 N4 62.50(11) . . ?
O7 U1 U2 87.44(10) . . ?
O6 U1 U2 98.43(10) . . ?
O5 U1 U2 19.05(8) . . ?
O4 U1 U2 62.84(7) . . ?
N6 U1 U2 97.90(8) . . ?
N5 U1 U2 160.50(8) . . ?
N4 U1 U2 135.90(8) . . ?
O1 U2 O2 174.16(13) . . ?
O1 U2 O5 90.17(13) . . ?
O2 U2 O5 95.58(13) . . ?
O1 U2 O3 96.59(12) . . ?
O2 U2 O3 85.28(12) . . ?
O5 U2 O3 81.74(11) . . ?
O1 U2 N3 92.20(13) . . ?
O2 U2 N3 87.76(12) . . ?
O5 U2 N3 80.53(11) . . ?
O3 U2 N3 160.20(11) . . ?
O1 U2 N1 81.64(13) . . ?
O2 U2 N1 93.52(13) . . ?
O5 U2 N1 154.46(12) . . ?
O3 U2 N1 75.28(11) . . ?
N3 U2 N1 123.71(11) . . ?
O1 U2 N2 92.68(12) . . ?
O2 U2 N2 82.12(12) . . ?
O5 U2 N2 142.96(11) . . ?
O3 U2 N2 134.37(10) . . ?
N3 U2 N2 62.47(10) . . ?
N1 U2 N2 62.04(11) . . ?
O1 U2 U1 104.32(9) . . ?
O2 U2 U1 81.51(10) . . ?
O5 U2 U1 19.27(8) . . ?
O3 U2 U1 67.58(7) . . ?
N3 U2 U1 93.08(8) . . ?
N1 U2 U1 142.79(8) . . ?
N2 U2 U1 150.99(7) . . ?
O9 U3 O8 179.21(17) . . ?
O9 U3 O10 88.97(15) . . ?
O8 U3 O10 91.50(14) . . ?
O9 U3 O15 89.63(15) . . ?
O8 U3 O15 89.95(14) . . ?
O10 U3 O15 67.92(12) . . ?
O9 U3 O14 87.83(15) . . ?
O8 U3 O14 91.38(14) . . ?
O10 U3 O14 120.71(11) . . ?
O15 U3 O14 52.89(11) . . ?
O9 U3 O12 87.83(15) . . ?
O8 U3 O12 92.50(13) . . ?
O10 U3 O12 119.55(11) . . ?
O15 U3 O12 172.04(11) . . ?
O14 U3 O12 119.44(11) . . ?
O9 U3 O11 94.72(15) . . ?
O8 U3 O11 86.07(13) . . ?
O10 U3 O11 52.67(11) . . ?
O15 U3 O11 120.24(11) . . ?
O14 U3 O11 172.74(11) . . ?
O12 U3 O11 67.52(11) . . ?
O9 U3 O13 91.65(15) . . ?
O8 U3 O13 87.98(13) . . ?
O10 U3 O13 171.96(11) . . ?
O15 U3 O13 120.10(12) . . ?
O14 U3 O13 67.33(11) . . ?
O12 U3 O13 52.48(11) . . ?
O11 U3 O13 119.29(11) . . ?
O9 U3 C46 87.14(16) . . ?
O8 U3 C46 92.18(15) . . ?
O10 U3 C46 94.22(14) . . ?
O15 U3 C46 26.46(12) . . ?
O14 U3 C46 26.50(12) . . ?
O12 U3 C46 145.74(14) . . ?
O11 U3 C46 146.71(14) . . ?
O13 U3 C46 93.82(14) . . ?
O9 U3 C36 91.65(16) . . ?
O8 U3 C36 89.05(14) . . ?
O10 U3 C36 26.26(12) . . ?
O15 U3 C36 94.06(13) . . ?
O14 U3 C36 146.93(13) . . ?
O12 U3 C36 93.56(13) . . ?
O11 U3 C36 26.41(11) . . ?
O13 U3 C36 145.69(13) . . ?
C46 U3 C36 120.45(15) . . ?
O9 U3 C41 90.81(16) . . ?
O8 U3 C41 89.17(14) . . ?
O10 U3 C41 145.52(13) . . ?
O15 U3 C41 146.57(14) . . ?
O14 U3 C41 93.72(13) . . ?
O12 U3 C41 26.05(12) . . ?
O11 U3 C41 93.03(13) . . ?
O13 U3 C41 26.47(12) . . ?
C46 U3 C41 120.21(15) . . ?
C36 U3 C41 119.34(15) . . ?
O19 C71 O18 122.4(5) . . ?
O19 C71 C72B 116.3(18) . . ?
O18 C71 C72B 121.1(18) . . ?
O19 C71 C72A 119.4(12) . . ?
O18 C71 C72A 118.2(12) . . ?
O19 C71 Sm1 61.1(3) . . ?
O18 C71 Sm1 61.2(2) . . ?
C72B C71 Sm1 174(3) . . ?
C72A C71 Sm1 178.1(15) . . ?
C73A C72A C71 123(2) . . ?
C73A C72A S6A 110.5(9) . . ?
C71 C72A S6A 125.0(17) . . ?
C72A C73A C74A 103.7(14) . . ?
C72A C73A H73A 128.2 . . ?
C74A C73A H73A 128.2 . . ?
C75A C74A C73A 111.1(12) . . ?
C75A C74A H74A 124.4 . . ?
C73A C74A H74A 124.4 . . ?
C74A C75A S6A 113.8(11) . . ?
C74A C75A H75A 123.1 . . ?
S6A C75A H75A 123.1 . . ?
C75A S6A C72A 100.1(7) . . ?
C73B C72B C71 125(3) . . ?
C73B C72B S6B 107.9(14) . . ?
C71 C72B S6B 124(3) . . ?
C72B C73B C74B 103.4(17) . . ?
C72B C73B H73B 128.3 . . ?
C74B C73B H73B 128.3 . . ?
C75B C74B C73B 109.6(18) . . ?
C75B C74B S6B 35.5(11) . . ?
C73B C74B S6B 74.9(9) . . ?
C75B C74B H74B 125.2 . . ?
C73B C74B H74B 125.2 . . ?
S6B C74B H74B 158.8 . . ?
C74B C75B S6B 111.7(18) . . ?
C74B C75B H75B 124.1 . . ?
S6B C75B H75B 124.1 . . ?
C75B S6B C72B 102.9(14) . . ?
C75B S6B C74B 32.8(8) . . ?
C72B S6B C74B 72.0(11) . . ?
C38A C37 C36 126.7(9) . . ?
C38B C37 C36 119.7(12) . . ?
C38B C37 S2B 114.1(11) . . ?
C36 C37 S2B 124.8(7) . . ?
C38A C37 S2A 112.5(8) . . ?
C36 C37 S2A 120.8(4) . . ?
C37 C38A C39A 109.9(13) . . ?
C37 C38A H38A 125.0 . . ?
C39A C38A H38A 125.0 . . ?
C40A C39A C38A 114.0(11) . . ?
C40A C39A H39A 123.0 . . ?
C38A C39A H39A 123.0 . . ?
C39A C40A S2A 110.5(8) . . ?
C39A C40A H40A 124.7 . . ?
S2A C40A H40A 124.7 . . ?
C37 S2A C40A 92.9(4) . . ?
C37 C38B C39B 105.6(18) . . ?
C37 C38B H38B 127.2 . . ?
C39B C38B H38B 127.2 . . ?
C40B C39B C38B 116(2) . . ?
C40B C39B H39B 122.1 . . ?
C38B C39B H39B 122.1 . . ?
C39B C40B S2B 109(2) . . ?
C39B C40B H40B 125.5 . . ?
S2B C40B H40B 125.5 . . ?
C37 S2B C40B 93.3(13) . . ?
C48B C47 C46 125.5(15) . . ?
C48A C47 C46 128.3(8) . . ?
C48B C47 S4B 116.0(14) . . ?
C46 C47 S4B 118.3(6) . . ?
C48A C47 S4A 110.9(8) . . ?
C46 C47 S4A 120.7(4) . . ?
C47 C48A C49A 115.7(11) . . ?
C47 C48A H48A 122.2 . . ?
C49A C48A H48A 122.2 . . ?
C50A C49A C48A 110.0(11) . . ?
C50A C49A H49A 125.0 . . ?
C48A C49A H49A 125.0 . . ?
C49A C50A S4A 112.6(10) . . ?
C49A C50A H50A 123.7 . . ?
S4A C50A H50A 123.7 . . ?
C47 S4A C50A 90.7(5) . . ?
C47 C48B C49B 112(2) . . ?
C47 C48B H48B 123.9 . . ?
C49B C48B H48B 123.9 . . ?
C50B C49B C48B 110(3) . . ?
C50B C49B H49B 124.9 . . ?
C48B C49B H49B 124.9 . . ?
C49B C50B S4B 113(2) . . ?
C49B C50B H50B 123.7 . . ?
S4B C50B H50B 123.7 . . ?
C47 S4B C50B 88.9(14) . . ?
C78A C77A C76 128(3) . . ?
C78A C77A S7A 112.3(15) . . ?
C76 C77A S7A 119(3) . . ?
C77A C78A C79A 116(3) . . ?
C77A C78A H78A 121.8 . . ?
C79A C78A H78A 121.8 . . ?
C80A C79A C78A 105(2) . . ?
C80A C79A H79A 127.4 . . ?
C78A C79A H79A 127.4 . . ?
C79A C80A S7A 119(2) . . ?
C79A C80A H80A 120.6 . . ?
S7A C80A H80A 120.6 . . ?
C77A S7A C80A 87.0(14) . . ?
C78B C77B C76 128(2) . . ?
C78B C77B S7B 110.5(12) . . ?
C76 C77B S7B 121.0(17) . . ?
C77B C78B C79B 117(2) . . ?
C77B C78B H78B 121.5 . . ?
C79B C78B H78B 121.5 . . ?
C80B C79B C78B 106.1(16) . . ?
C80B C79B H79B 127.0 . . ?
C78B C79B H79B 127.0 . . ?
C79B C80B S7B 116.8(13) . . ?
C79B C80B H80B 121.6 . . ?
S7B C80B H80B 121.6 . . ?
C77B S7B C80B 89.6(9) . . ?
O4 C16 O3 124.8(4) . . ?
O4 C16 C17B 113.2(19) . . ?
O3 C16 C17B 121.9(19) . . ?
C18A C17A S1A 112.7(9) . . ?
C17A C18A C19A 112.0(15) . . ?
C17A C18A H18A 124.0 . . ?
C19A C18A H18A 124.0 . . ?
C20A C19A C18A 111.3(12) . . ?
C20A C19A H19A 124.4 . . ?
C18A C19A H19A 124.4 . . ?
C19A C20A S1A 113.7(9) . . ?
C19A C20A H20A 123.2 . . ?
S1A C20A H20A 123.2 . . ?
C17A S1A C20A 90.4(5) . . ?
C18B C17B C16 128(3) . . ?
C18B C17B S1B 109(2) . . ?
C16 C17B S1B 120(3) . . ?
C17B C18B C19B 107(3) . . ?
C17B C18B H18B 126.4 . . ?
C19B C18B H18B 126.4 . . ?
C20B C19B C18B 108(3) . . ?
C20B C19B H19B 126.0 . . ?
C18B C19B H19B 126.0 . . ?
C19B C20B S1B 113(2) . . ?
C19B C20B H20B 123.6 . . ?
S1B C20B H20B 123.6 . . ?
C17B S1B C20B 89.5(16) . . ?

_refine_diff_density_max         1.601
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1843702'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H108 Dy2 N18 O44 S14 U6'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_diffrn_ambient_temperature      293(3)
_chemical_formula_weight         5188.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2216(8)
_cell_length_b                   14.4037(11)
_cell_length_c                   29.008(2)
_cell_angle_alpha                81.961(2)
_cell_angle_beta                 89.1460(10)
_cell_angle_gamma                82.2460(10)
_cell_volume                     4190.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.61
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             2454
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.208
_exptl_absorpt_coefficient_mu    6.915
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5191
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79018
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.418
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20120
_reflns_number_gt                15520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'Superflip (Palatinus L., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+2.0726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20120
_refine_ls_number_parameters     1293
_refine_ls_number_restraints     880
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4121(5) 0.9246(4) 0.12004(16) 0.0431(12) Uani 1 1 d . . . . .
H1 H 0.402152 0.867225 0.137976 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4813(5) 0.9863(4) 0.13883(18) 0.0496(13) Uani 1 1 d . . . . .
H2 H 0.515841 0.971588 0.168851 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4975(5) 1.0699(4) 0.1118(2) 0.0517(14) Uani 1 1 d . . . . .
H3 H 0.543929 1.113082 0.123262 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4450(5) 1.0899(4) 0.06766(18) 0.0438(12) Uani 1 1 d . . . . .
H4 H 0.456436 1.146191 0.049034 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3752(4) 1.0256(3) 0.05110(15) 0.0313(10) Uani 1 1 d . . . . .
C6 C 0.3141(4) 1.0426(3) 0.00386(15) 0.0303(10) Uani 1 1 d . . . . .
C7 C 0.3402(5) 1.1187(3) -0.02844(16) 0.0373(11) Uani 1 1 d . . . . .
H7 H 0.396894 1.159614 -0.020784 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2823(5) 1.1331(3) -0.07146(17) 0.0432(12) Uani 1 1 d . . . . .
H8 H 0.299337 1.183472 -0.093466 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1988(5) 1.0718(3) -0.08150(16) 0.0401(12) Uani 1 1 d . . . . .
H9 H 0.156495 1.081216 -0.110274 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1773(4) 0.9957(3) -0.04860(14) 0.0302(10) Uani 1 1 d . . . . .
C11 C 0.0853(4) 0.9296(3) -0.05759(14) 0.0312(10) Uani 1 1 d . . . . .
C12 C 0.0012(5) 0.9455(3) -0.09575(15) 0.0373(11) Uani 1 1 d . . . . .
H12 H 0.004799 0.998146 -0.118095 0.045 Uiso 1 1 calc R U . . .
C13 C -0.0873(5) 0.8840(4) -0.10062(17) 0.0457(13) Uani 1 1 d . . . . .
H13 H -0.143795 0.894316 -0.126190 0.055 Uiso 1 1 calc R U . . .
C14 C -0.0912(5) 0.8079(4) -0.06772(19) 0.0507(14) Uani 1 1 d . . . . .
H14 H -0.150448 0.765290 -0.070439 0.061 Uiso 1 1 calc R U . . .
C15 C -0.0062(5) 0.7941(4) -0.0300(2) 0.0499(14) Uani 1 1 d . . . . .
H15 H -0.010233 0.742098 -0.007357 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2921(5) 0.7660(3) 0.21042(17) 0.0429(12) Uani 1 1 d . . . . .
H21 H 0.248876 0.791357 0.182602 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2640(6) 0.8115(4) 0.24867(19) 0.0579(15) Uani 1 1 d . . . . .
H22 H 0.203444 0.866182 0.247011 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3281(6) 0.7734(4) 0.2891(2) 0.0644(17) Uani 1 1 d . . . . .
H23 H 0.313521 0.803539 0.315384 0.077 Uiso 1 1 calc R U . . .
C24 C 0.4143(6) 0.6909(4) 0.29134(18) 0.0536(14) Uani 1 1 d . . . . .
H24 H 0.456361 0.663970 0.319176 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4372(5) 0.6486(3) 0.25157(15) 0.0354(10) Uani 1 1 d . . . . .
C26 C 0.5215(4) 0.5561(3) 0.25234(15) 0.0345(10) Uani 1 1 d . . . . .
C27 C 0.5811(5) 0.5094(4) 0.29335(17) 0.0481(13) Uani 1 1 d . . . . .
H27 H 0.572681 0.537277 0.320471 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6525(6) 0.4217(4) 0.29343(19) 0.0590(16) Uani 1 1 d . . . . .
H28 H 0.692093 0.389511 0.320790 0.071 Uiso 1 1 calc R U . . .
C29 C 0.6655(5) 0.3818(4) 0.25352(17) 0.0489(13) Uani 1 1 d . . . . .
H29 H 0.712852 0.321947 0.253381 0.059 Uiso 1 1 calc R U . . .
C30 C 0.6072(4) 0.4316(3) 0.21316(16) 0.0355(11) Uani 1 1 d . . . . .
C31 C 0.6229(4) 0.3928(3) 0.16886(16) 0.0358(11) Uani 1 1 d . . . . .
C32 C 0.7013(5) 0.3083(4) 0.16499(19) 0.0509(14) Uani 1 1 d . . . . .
H32 H 0.747489 0.274087 0.190659 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7101(6) 0.2753(4) 0.1223(2) 0.0558(15) Uani 1 1 d . . . . .
H33 H 0.762186 0.218389 0.119307 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6438(6) 0.3251(4) 0.08503(19) 0.0570(15) Uani 1 1 d . . . . .
H34 H 0.648327 0.303367 0.056246 0.068 Uiso 1 1 calc R U . . .
C35 C 0.5690(6) 0.4094(4) 0.09129(18) 0.0532(14) Uani 1 1 d . . . . .
H35 H 0.524512 0.444844 0.065589 0.064 Uiso 1 1 calc R U . . .
C36 C 0.8672(5) -0.1646(3) 0.20770(17) 0.0402(11) Uani 1 1 d . . . . .
C41 C 0.5825(5) 0.0836(4) 0.27439(18) 0.0457(12) Uani 1 1 d . . . . .
C42 C 0.4639(5) 0.1120(4) 0.30045(17) 0.0444(12) Uani 1 1 d . . . . .
C43 C 0.4361(5) 0.1993(3) 0.31911(15) 0.0389(11) Uani 1 1 d . . . . .
H43 H 0.488505 0.247743 0.317191 0.047 Uiso 1 1 calc R U . . .
C44 C 0.3072(6) 0.1963(4) 0.3420(2) 0.0602(16) Uani 1 1 d . . . . .
H44 H 0.266299 0.245393 0.357001 0.072 Uiso 1 1 calc R U . . .
C45 C 0.2527(6) 0.1170(4) 0.3395(2) 0.0654(17) Uani 1 1 d . . . . .
H45 H 0.171179 0.106614 0.352336 0.079 Uiso 1 1 calc R U . . .
C46 C 1.0296(5) 0.1359(3) 0.22164(17) 0.0410(12) Uani 1 1 d . . . . .
C51 C 0.8543(6) 0.3632(4) 0.40322(19) 0.0542(14) Uani 1 1 d . . . . .
H51 H 0.849928 0.413982 0.420050 0.065 Uiso 1 1 calc R U . . .
C52 C 0.9516(6) 0.3535(5) 0.3696(2) 0.0697(18) Uani 1 1 d . . . . .
H52 H 1.013388 0.395737 0.364877 0.084 Uiso 1 1 calc R U . . .
C53 C 0.9553(7) 0.2812(5) 0.3438(2) 0.0706(19) Uani 1 1 d . . . . .
H53 H 1.015609 0.276113 0.319659 0.085 Uiso 1 1 calc R U . . .
C54 C 0.8688(6) 0.2156(4) 0.3537(2) 0.0589(16) Uani 1 1 d . . . . .
H54 H 0.871463 0.164785 0.337039 0.071 Uiso 1 1 calc R U . . .
C55 C 0.7774(5) 0.2268(4) 0.38917(16) 0.0438(13) Uani 1 1 d . . . . .
C56 C 0.6877(6) 0.1562(4) 0.40412(18) 0.0492(14) Uani 1 1 d . . . . .
C57 C 0.7190(8) 0.0623(4) 0.3967(2) 0.073(2) Uani 1 1 d . . . . .
H57 H 0.795225 0.042736 0.380794 0.087 Uiso 1 1 calc R U . . .
C58 C 0.6336(9) -0.0006(5) 0.4136(3) 0.089(3) Uani 1 1 d . . . . .
H58 H 0.653781 -0.064126 0.410014 0.106 Uiso 1 1 calc R U . . .
C59 C 0.5195(9) 0.0294(5) 0.4356(2) 0.079(2) Uani 1 1 d . . . . .
H59 H 0.461053 -0.012747 0.446550 0.095 Uiso 1 1 calc R U . . .
C60 C 0.4936(6) 0.1232(4) 0.44097(18) 0.0535(15) Uani 1 1 d . . . . .
C61 C 0.3691(6) 0.1625(4) 0.46169(19) 0.0569(15) Uani 1 1 d . . . . .
C62 C 0.2628(9) 0.1125(6) 0.4699(3) 0.098(3) Uani 1 1 d . . . . .
H62 H 0.270177 0.049762 0.464756 0.118 Uiso 1 1 calc R U . . .
C63 C 0.1481(10) 0.1555(9) 0.4855(3) 0.123(4) Uani 1 1 d . . . . .
H63 H 0.077767 0.121023 0.491974 0.148 Uiso 1 1 calc R U . . .
C64 C 0.1336(8) 0.2472(7) 0.4919(3) 0.095(3) Uani 1 1 d . . . . .
H64 H 0.053428 0.278164 0.500856 0.114 Uiso 1 1 calc R U . . .
C65 C 0.2437(7) 0.2927(5) 0.4846(2) 0.0714(18) Uani 1 1 d . . . . .
H65 H 0.237289 0.355075 0.490321 0.086 Uiso 1 1 calc R U . . .
C66 C 0.7316(5) 0.2551(4) 0.52835(16) 0.0441(12) Uani 1 1 d . . . . .
C67 C 0.8202(5) 0.2078(3) 0.56692(17) 0.0425(12) Uani 1 1 d . . . . .
C68 C 0.9256(5) 0.2388(4) 0.58755(17) 0.0487(13) Uani 1 1 d . . . . .
H68 H 0.955315 0.296906 0.578599 0.058 Uiso 1 1 calc R U . . .
C69 C 0.9811(6) 0.1696(5) 0.6241(2) 0.0698(18) Uani 1 1 d . . . . .
H69 H 1.052415 0.177107 0.642090 0.084 Uiso 1 1 calc R U . . .
C70 C 0.9201(7) 0.0922(5) 0.6298(2) 0.081(2) Uani 1 1 d . . . . .
H70 H 0.945125 0.040234 0.652196 0.097 Uiso 1 1 calc R U . . .
C71 C 0.3749(5) 0.4312(3) 0.38751(16) 0.0428(12) Uani 1 1 d . . . . .
C76 C 0.5964(5) 0.5756(3) 0.44182(15) 0.0371(11) Uani 1 1 d . . . . .
N1 N 0.3585(4) 0.9429(2) 0.07733(12) 0.0320(8) Uani 1 1 d . . . . .
N2 N 0.2342(3) 0.9816(2) -0.00617(11) 0.0265(8) Uani 1 1 d . . . . .
N3 N 0.0820(4) 0.8531(3) -0.02496(13) 0.0380(9) Uani 1 1 d . . . . .
N4 N 0.3782(4) 0.6873(3) 0.21091(12) 0.0345(9) Uani 1 1 d . . . . .
N5 N 0.5360(3) 0.5176(2) 0.21224(12) 0.0305(8) Uani 1 1 d . . . . .
N6 N 0.5564(4) 0.4433(3) 0.13175(13) 0.0409(10) Uani 1 1 d . . . . .
N7 N 0.7667(4) 0.3021(3) 0.41214(13) 0.0418(10) Uani 1 1 d . . . . .
N8 N 0.5790(4) 0.1854(3) 0.42686(13) 0.0419(10) Uani 1 1 d . . . . .
N9 N 0.3598(5) 0.2523(3) 0.46967(14) 0.0507(11) Uani 1 1 d . . . . .
O1 O 0.0891(3) 0.8562(2) 0.07542(11) 0.0415(8) Uani 1 1 d . . . . .
O2 O 0.3814(3) 0.7878(2) 0.01324(11) 0.0362(7) Uani 1 1 d . . . . .
O3 O 0.1812(3) 0.6665(2) 0.03518(11) 0.0413(8) Uani 1 1 d . . . . .
O4 O 0.3611(4) 0.5697(2) 0.06178(12) 0.0494(9) Uani 1 1 d . . . . .
O5 O 0.3126(3) 0.7398(2) 0.10964(10) 0.0389(8) Uani 1 1 d . . . . .
O6 O 0.2801(3) 0.5520(2) 0.15608(12) 0.0450(8) Uani 1 1 d . . . . .
O7 O 0.5679(3) 0.6541(2) 0.12166(11) 0.0467(9) Uani 1 1 d . . . . .
O8 O 0.7664(3) 0.0635(2) 0.17783(11) 0.0455(9) Uani 1 1 d . . . . .
O9 O 0.8804(4) -0.0253(3) 0.29162(11) 0.0574(10) Uani 1 1 d . . . . .
O10 O 0.7627(4) -0.1373(2) 0.22810(13) 0.0552(10) Uani 1 1 d . . . . .
O11 O 0.9544(3) -0.1102(2) 0.19848(12) 0.0490(9) Uani 1 1 d . . . . .
O12 O 1.0533(3) 0.0503(2) 0.21559(13) 0.0482(9) Uani 1 1 d . . . . .
O13 O 0.9178(3) 0.1682(2) 0.23651(13) 0.0486(9) Uani 1 1 d . . . . .
O14 O 0.6715(4) 0.1377(2) 0.26761(13) 0.0507(9) Uani 1 1 d . . . . .
O15 O 0.5974(4) 0.0045(3) 0.25965(14) 0.0565(10) Uani 1 1 d . . . . .
O16 O 0.6418(4) 0.2119(2) 0.51614(11) 0.0500(9) Uani 1 1 d . . . . .
O17 O 0.7500(4) 0.3363(3) 0.50883(12) 0.0552(10) Uani 1 1 d . . . . .
O18 O 0.4699(4) 0.3718(2) 0.37822(11) 0.0454(9) Uani 1 1 d . . . . .
O19 O 0.3580(4) 0.4535(3) 0.42782(12) 0.0583(10) Uani 1 1 d . . . . .
O20 O 0.4643(4) 0.3955(2) 0.52459(10) 0.0456(9) Uani 1 1 d . . . . .
O21 O 0.6275(4) 0.4915(2) 0.43611(11) 0.0481(9) Uani 1 1 d . . . . .
S3 S 0.34655(17) 0.03866(12) 0.31077(7) 0.0717(5) Uani 1 1 d . . . . .
S5 S 0.79405(19) 0.09821(12) 0.59273(6) 0.0790(6) Uani 1 1 d . . . . .
Dy1 Dy 0.55465(2) 0.34632(2) 0.45847(2) 0.03479(6) Uani 1 1 d . . . . .
U1 U 0.23740(2) 0.81789(2) 0.04698(2) 0.02646(4) Uani 1 1 d . . . . .
U2 U 0.41911(2) 0.60781(2) 0.13688(2) 0.03058(5) Uani 1 1 d . . . . .
U3 U 0.82498(2) 0.01838(2) 0.23461(2) 0.03366(5) Uani 1 1 d . . . . .
C37 C 0.8871(5) -0.2600(3) 0.19396(16) 0.0379(10) Uani 1 1 d D U . . .
C38A C 0.9846(15) -0.2960(13) 0.1654(8) 0.052(4) Uani 0.789(6) 1 d D U P A 1
H38A H 1.048092 -0.261647 0.150766 0.062 Uiso 0.789(6) 1 calc R U P A 1
C39A C 0.9758(10) -0.3920(7) 0.1611(4) 0.052(2) Uani 0.789(6) 1 d D U P A 1
H39A H 1.037082 -0.429869 0.145435 0.063 Uiso 0.789(6) 1 calc R U P A 1
C40A C 0.8689(11) -0.4212(7) 0.1823(4) 0.067(3) Uani 0.789(6) 1 d D U P A 1
H40A H 0.842832 -0.480045 0.180704 0.080 Uiso 0.789(6) 1 calc R U P A 1
S2A S 0.7845(3) -0.33831(18) 0.21310(11) 0.0687(10) Uani 0.789(6) 1 d D U P A 1
C38B C 0.782(3) -0.315(2) 0.1957(13) 0.050(5) Uani 0.211(6) 1 d D U P A 2
H38B H 0.692097 -0.294750 0.195879 0.059 Uiso 0.211(6) 1 calc R U P A 2
C39B C 0.848(3) -0.4121(18) 0.1971(14) 0.056(6) Uani 0.211(6) 1 d D U P A 2
H39B H 0.819737 -0.465901 0.213760 0.067 Uiso 0.211(6) 1 calc R U P A 2
C40B C 0.955(4) -0.410(2) 0.1702(18) 0.051(6) Uani 0.211(6) 1 d D U P A 2
H40B H 0.990355 -0.458960 0.154288 0.061 Uiso 0.211(6) 1 calc R U P A 2
S2B S 1.0189(15) -0.3047(12) 0.1684(9) 0.051(3) Uani 0.211(6) 1 d D U P A 2
C47 C 1.1308(6) 0.1975(3) 0.21001(17) 0.0451(12) Uani 1 1 d D U . . .
C48A C 1.079(6) 0.283(4) 0.189(5) 0.068(8) Uani 0.055(6) 1 d D U P B 1
H48A H 0.989031 0.304988 0.190700 0.081 Uiso 0.055(6) 1 calc R U P B 1
C49A C 1.172(8) 0.337(4) 0.165(4) 0.078(8) Uani 0.055(6) 1 d D U P B 1
H49A H 1.153508 0.399111 0.150759 0.094 Uiso 0.055(6) 1 calc R U P B 1
C50A C 1.292(7) 0.284(6) 0.167(5) 0.074(8) Uani 0.055(6) 1 d D U P B 1
H50A H 1.366278 0.305563 0.152730 0.088 Uiso 0.055(6) 1 calc R U P B 1
S4A S 1.292(3) 0.175(4) 0.197(2) 0.055(7) Uani 0.055(6) 1 d D U P B 1
C48B C 1.2559(10) 0.1723(8) 0.2002(5) 0.061(2) Uani 0.945(6) 1 d D U P B 2
H48B H 1.293483 0.109661 0.200765 0.074 Uiso 0.945(6) 1 calc R U P B 2
C49B C 1.3282(8) 0.2509(6) 0.1886(3) 0.081(2) Uani 0.945(6) 1 d D U P B 2
H49B H 1.417382 0.245867 0.181124 0.097 Uiso 0.945(6) 1 calc R U P B 2
C50B C 1.2493(10) 0.3329(6) 0.1902(3) 0.091(2) Uani 0.945(6) 1 d D U P B 2
H50B H 1.277776 0.391914 0.183419 0.110 Uiso 0.945(6) 1 calc R U P B 2
S4B S 1.0925(2) 0.31740(13) 0.20567(8) 0.0814(8) Uani 0.945(6) 1 d D U P B 2
C72 C 0.2797(5) 0.4770(4) 0.35071(17) 0.0453(12) Uani 1 1 d D U . . .
C73A C 0.278(5) 0.446(3) 0.3083(11) 0.057(6) Uani 0.285(6) 1 d D U P C 1
H73A H 0.333055 0.394607 0.299687 0.068 Uiso 0.285(6) 1 calc R U P C 1
C74A C 0.177(4) 0.504(3) 0.2787(11) 0.065(6) Uani 0.285(6) 1 d D U P C 1
H74A H 0.162404 0.496583 0.248018 0.078 Uiso 0.285(6) 1 calc R U P C 1
C75A C 0.108(5) 0.572(3) 0.3004(10) 0.069(6) Uani 0.285(6) 1 d D U P C 1
H75A H 0.040168 0.615596 0.286692 0.083 Uiso 0.285(6) 1 calc R U P C 1
S6A S 0.1610(19) 0.5658(14) 0.3566(7) 0.074(3) Uani 0.285(6) 1 d D U P C 1
C73B C 0.191(2) 0.5551(19) 0.3549(9) 0.067(4) Uani 0.715(6) 1 d D U P C 2
H73B H 0.178918 0.584877 0.381426 0.080 Uiso 0.715(6) 1 calc R U P C 2
C74B C 0.117(2) 0.5846(14) 0.3119(5) 0.085(4) Uani 0.715(6) 1 d D U P C 2
H74B H 0.051713 0.636829 0.307486 0.102 Uiso 0.715(6) 1 calc R U P C 2
C75B C 0.1511(15) 0.5294(10) 0.2792(5) 0.069(3) Uani 0.715(6) 1 d D U P C 2
H75B H 0.112798 0.538337 0.249768 0.083 Uiso 0.715(6) 1 calc R U P C 2
S6B S 0.2732(6) 0.4410(4) 0.29802(11) 0.0594(10) Uani 0.715(6) 1 d D U P C 2
C77A C 0.636(7) 0.651(3) 0.4052(14) 0.040(4) Uani 0.575(6) 1 d D U P D 1
C78A C 0.584(3) 0.7418(15) 0.3953(10) 0.050(4) Uani 0.575(6) 1 d D U P D 1
H78A H 0.522366 0.769533 0.414884 0.061 Uiso 0.575(6) 1 calc R U P D 1
C79A C 0.6253(17) 0.7932(13) 0.3550(6) 0.051(3) Uani 0.575(6) 1 d D U P D 1
H79A H 0.591184 0.854786 0.342997 0.062 Uiso 0.575(6) 1 calc R U P D 1
C80A C 0.721(2) 0.7396(9) 0.3367(7) 0.052(4) Uani 0.575(6) 1 d D U P D 1
H80A H 0.767182 0.761410 0.310384 0.063 Uiso 0.575(6) 1 calc R U P D 1
S7A S 0.7545(7) 0.6246(5) 0.3655(2) 0.0580(14) Uani 0.575(6) 1 d D U P D 1
C77B C 0.634(9) 0.646(3) 0.403(2) 0.039(5) Uani 0.425(6) 1 d D U P D 2
C78B C 0.724(3) 0.632(2) 0.3697(12) 0.048(5) Uani 0.425(6) 1 d D U P D 2
H78B H 0.770631 0.572710 0.368242 0.058 Uiso 0.425(6) 1 calc R U P D 2
C79B C 0.745(3) 0.7093(13) 0.3375(8) 0.045(4) Uani 0.425(6) 1 d D U P D 2
H79B H 0.803971 0.709150 0.312916 0.054 Uiso 0.425(6) 1 calc R U P D 2
C80B C 0.665(2) 0.7833(16) 0.3481(8) 0.052(5) Uani 0.425(6) 1 d D U P D 2
H80B H 0.663336 0.843338 0.331329 0.062 Uiso 0.425(6) 1 calc R U P D 2
S7B S 0.5608(11) 0.7608(5) 0.3958(4) 0.0511(17) Uani 0.425(6) 1 d D U P D 2
C16 C 0.2596(5) 0.5901(3) 0.03683(16) 0.0373(11) Uani 1 1 d . . . . .
C17 C 0.2279(5) 0.5228(4) 0.00662(18) 0.0487(13) Uani 1 1 d . . . . .
C18A C 0.122(2) 0.5461(13) -0.0265(7) 0.082(3) Uani 0.839(7) 1 d . U P E 1
H18A H 0.061684 0.600765 -0.031434 0.098 Uiso 0.839(7) 1 calc R U P E 1
C19A C 0.1333(12) 0.4607(8) -0.0516(4) 0.088(2) Uani 0.839(7) 1 d . U P E 1
H19A H 0.076183 0.457572 -0.075868 0.106 Uiso 0.839(7) 1 calc R U P E 1
C20A C 0.2237(12) 0.3933(9) -0.0383(4) 0.091(2) Uani 0.839(7) 1 d . U P E 1
H20A H 0.236155 0.336874 -0.050976 0.109 Uiso 0.839(7) 1 calc R U P E 1
S1A S 0.3208(3) 0.41668(19) 0.00547(10) 0.0877(10) Uani 0.839(7) 1 d . U P E 1
C18B C 0.275(7) 0.410(5) 0.020(3) 0.085(4) Uani 0.161(7) 1 d . U P E 2
H18B H 0.298018 0.375855 0.048899 0.102 Uiso 0.161(7) 1 calc R U P E 2
C19B C 0.271(6) 0.374(4) -0.025(2) 0.086(3) Uani 0.161(7) 1 d . U P E 2
H19B H 0.328911 0.323238 -0.033398 0.104 Uiso 0.161(7) 1 calc R U P E 2
C20B C 0.164(8) 0.429(5) -0.054(3) 0.086(3) Uani 0.161(7) 1 d . U P E 2
H20B H 0.123761 0.410435 -0.078987 0.103 Uiso 0.161(7) 1 calc R U P E 2
S1B S 0.130(4) 0.5273(19) -0.0333(11) 0.085(3) Uani 0.161(7) 1 d . U P E 2
OW1 O 0.9005(9) 0.4725(5) 0.5309(3) 0.173(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(6) . ?
C1 C2 1.379(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.351(5) . ?
C5 C6 1.489(6) . ?
C6 N2 1.340(5) . ?
C6 C7 1.391(6) . ?
C7 C8 1.366(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.347(5) . ?
C10 C11 1.476(6) . ?
C11 N3 1.352(5) . ?
C11 C12 1.386(6) . ?
C12 C13 1.371(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(7) . ?
C14 H14 0.9300 . ?
C15 N3 1.341(6) . ?
C15 H15 0.9300 . ?
C21 N4 1.336(6) . ?
C21 C22 1.374(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.359(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(7) . ?
C24 H24 0.9300 . ?
C25 N4 1.346(5) . ?
C25 C26 1.484(6) . ?
C26 N5 1.355(6) . ?
C26 C27 1.388(6) . ?
C27 C28 1.370(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.360(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9300 . ?
C30 N5 1.346(5) . ?
C30 C31 1.470(7) . ?
C31 N6 1.349(5) . ?
C31 C32 1.381(6) . ?
C32 C33 1.385(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.347(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(7) . ?
C34 H34 0.9300 . ?
C35 N6 1.331(6) . ?
C35 H35 0.9300 . ?
C36 O10 1.256(6) . ?
C36 O11 1.266(6) . ?
C36 C37 1.471(7) . ?
C36 U3 2.828(5) . ?
C41 O15 1.262(6) . ?
C41 O14 1.272(6) . ?
C41 C42 1.460(7) . ?
C41 U3 2.819(5) . ?
C42 C43 1.431(7) . ?
C42 S3 1.699(5) . ?
C43 C44 1.470(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.348(8) . ?
C44 H44 0.9300 . ?
C45 S3 1.684(6) . ?
C45 H45 0.9300 . ?
C46 O12 1.260(6) . ?
C46 O13 1.267(6) . ?
C46 C47 1.458(7) . ?
C46 U3 2.852(5) . ?
C51 N7 1.336(7) . ?
C51 C52 1.389(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.362(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.378(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.390(7) . ?
C54 H54 0.9300 . ?
C55 N7 1.342(6) . ?
C55 C56 1.476(8) . ?
C56 N8 1.334(7) . ?
C56 C57 1.392(7) . ?
C57 C58 1.379(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.368(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.373(8) . ?
C59 H59 0.9300 . ?
C60 N8 1.352(7) . ?
C60 C61 1.477(8) . ?
C61 N9 1.336(7) . ?
C61 C62 1.382(9) . ?
C62 C63 1.353(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.348(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.375(10) . ?
C64 H64 0.9300 . ?
C65 N9 1.343(8) . ?
C65 H65 0.9300 . ?
C66 O16 1.258(6) . ?
C66 O17 1.263(6) . ?
C66 C67 1.479(7) . ?
C66 Dy1 2.798(5) . ?
C67 C68 1.394(7) . ?
C67 S5 1.703(5) . ?
C68 C69 1.417(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.339(9) . ?
C69 H69 0.9300 . ?
C70 S5 1.676(6) . ?
C70 H70 0.9300 . ?
C71 O18 1.257(6) . ?
C71 O19 1.259(6) . ?
C71 C72 1.478(7) . ?
C71 Dy1 2.812(5) . ?
C76 O20 1.238(5) 2_666 ?
C76 O21 1.244(5) . ?
C76 C77B 1.496(17) . ?
C76 C77A 1.506(15) . ?
N1 U1 2.574(4) . ?
N2 U1 2.627(3) . ?
N3 U1 2.593(4) . ?
N4 U2 2.575(4) . ?
N5 U2 2.600(3) . ?
N6 U2 2.608(4) . ?
N7 Dy1 2.587(4) . ?
N8 Dy1 2.590(4) . ?
N9 Dy1 2.547(5) . ?
O1 U1 1.774(3) . ?
O2 U1 1.793(3) . ?
O3 C16 1.266(5) . ?
O3 U1 2.399(3) . ?
O4 C16 1.252(6) . ?
O4 U2 2.421(3) . ?
O5 U1 2.096(3) . ?
O5 U2 2.115(3) . ?
O6 U2 1.770(3) . ?
O7 U2 1.767(3) . ?
O8 U3 1.766(3) . ?
O9 U3 1.759(3) . ?
O10 U3 2.445(3) . ?
O11 U3 2.474(3) . ?
O12 U3 2.478(3) . ?
O13 U3 2.480(3) . ?
O14 U3 2.454(3) . ?
O15 U3 2.452(4) . ?
O16 Dy1 2.453(3) . ?
O17 Dy1 2.468(4) . ?
O18 Dy1 2.458(3) . ?
O19 Dy1 2.459(4) . ?
O20 Dy1 2.277(3) . ?
O21 Dy1 2.318(3) . ?
U1 U2 3.9784(3) . ?
C37 C38A 1.380(17) . ?
C37 C38B 1.42(2) . ?
C37 S2B 1.627(13) . ?
C37 S2A 1.676(5) . ?
C38A C39A 1.421(19) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.335(10) . ?
C39A H39A 0.9300 . ?
C40A S2A 1.721(8) . ?
C40A H40A 0.9300 . ?
C38B C39B 1.46(3) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.337(19) . ?
C39B H39B 0.9300 . ?
C40B S2B 1.72(2) . ?
C40B H40B 0.9300 . ?
C47 C48B 1.319(11) . ?
C47 C48A 1.33(2) . ?
C47 S4A 1.684(18) . ?
C47 S4B 1.706(5) . ?
C48A C49A 1.43(2) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.35(2) . ?
C49A H49A 0.9300 . ?
C50A S4A 1.70(2) . ?
C50A H50A 0.9300 . ?
C48B C49B 1.433(12) . ?
C48B H48B 0.9300 . ?
C49B C50B 1.342(12) . ?
C49B H49B 0.9300 . ?
C50B S4B 1.693(9) . ?
C50B H50B 0.9300 . ?
C72 C73B 1.367(18) . ?
C72 C73A 1.37(2) . ?
C72 S6A 1.665(11) . ?
C72 S6B 1.686(6) . ?
C73A C74A 1.45(3) . ?
C73A H73A 0.9300 . ?
C74A C75A 1.343(18) . ?
C74A H74A 0.9300 . ?
C75A S6A 1.71(2) . ?
C75A H75A 0.9300 . ?
C73B C74B 1.45(3) . ?
C73B H73B 0.9300 . ?
C74B C75B 1.333(13) . ?
C74B H74B 0.9300 . ?
C75B S6B 1.695(10) . ?
C75B H75B 0.9300 . ?
C77A C78A 1.33(5) . ?
C77A S7A 1.70(5) . ?
C78A C79A 1.39(3) . ?
C78A H78A 0.9300 . ?
C79A C80A 1.316(13) . ?
C79A H79A 0.9300 . ?
C80A S7A 1.740(13) . ?
C80A H80A 0.9300 . ?
C77B C78B 1.33(6) . ?
C77B S7B 1.70(6) . ?
C78B C79B 1.38(3) . ?
C78B H78B 0.9300 . ?
C79B C80B 1.322(15) . ?
C79B H79B 0.9300 . ?
C80B S7B 1.752(16) . ?
C80B H80B 0.9300 . ?
C16 C17 1.464(7) . ?
C17 C18A 1.43(2) . ?
C17 S1B 1.53(3) . ?
C17 C18B 1.63(7) . ?
C17 S1A 1.692(6) . ?
C18A C19A 1.505(14) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.269(15) . ?
C19A H19A 0.9300 . ?
C20A S1A 1.721(12) . ?
C20A H20A 0.9300 . ?
C18B C19B 1.46(8) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.47(9) . ?
C19B H19B 0.9300 . ?
C20B S1B 1.61(6) . ?
C20B H20B 0.9300 . ?

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
N1 C1 C2 123.5(5) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 116.0(4) . . ?
C4 C5 C6 122.7(4) . . ?
N2 C6 C7 121.7(4) . . ?
N2 C6 C5 117.4(4) . . ?
C7 C6 C5 120.8(4) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 118.6(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 121.6(4) . . ?
N2 C10 C11 116.9(4) . . ?
C9 C10 C11 121.5(4) . . ?
N3 C11 C12 120.7(4) . . ?
N3 C11 C10 116.1(4) . . ?
C12 C11 C10 123.1(4) . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 122.4(5) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C21 C22 123.7(5) . . ?
N4 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C23 C22 C21 117.4(5) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N4 C25 C24 121.3(4) . . ?
N4 C25 C26 117.1(4) . . ?
C24 C25 C26 121.6(4) . . ?
N5 C26 C27 121.1(4) . . ?
N5 C26 C25 118.2(4) . . ?
C27 C26 C25 120.7(4) . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 118.9(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N5 C30 C29 122.2(5) . . ?
N5 C30 C31 117.1(4) . . ?
C29 C30 C31 120.7(4) . . ?
N6 C31 C32 121.0(5) . . ?
N6 C31 C30 116.9(4) . . ?
C32 C31 C30 122.1(4) . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 117.3(5) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
N6 C35 C34 124.2(5) . . ?
N6 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
O10 C36 O11 120.5(5) . . ?
O10 C36 C37 119.6(4) . . ?
O11 C36 C37 120.0(5) . . ?
O10 C36 U3 59.6(2) . . ?
O11 C36 U3 60.9(3) . . ?
C37 C36 U3 179.1(4) . . ?
O15 C41 O14 120.4(5) . . ?
O15 C41 C42 119.8(5) . . ?
O14 C41 C42 119.9(5) . . ?
O15 C41 U3 60.3(3) . . ?
O14 C41 U3 60.4(3) . . ?
C42 C41 U3 173.0(4) . . ?
C43 C42 C41 125.0(5) . . ?
C43 C42 S3 115.0(4) . . ?
C41 C42 S3 120.0(4) . . ?
C42 C43 C44 105.4(5) . . ?
C42 C43 H43 127.3 . . ?
C44 C43 H43 127.3 . . ?
C45 C44 C43 114.8(5) . . ?
C45 C44 H44 122.6 . . ?
C43 C44 H44 122.6 . . ?
C44 C45 S3 113.5(5) . . ?
C44 C45 H45 123.3 . . ?
S3 C45 H45 123.3 . . ?
O12 C46 O13 120.2(5) . . ?
O12 C46 C47 119.1(5) . . ?
O13 C46 C47 120.6(4) . . ?
O12 C46 U3 60.1(3) . . ?
O13 C46 U3 60.2(3) . . ?
C47 C46 U3 174.2(3) . . ?
N7 C51 C52 122.2(6) . . ?
N7 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 119.0(7) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 119.4(6) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C55 118.8(6) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
N7 C55 C54 121.8(6) . . ?
N7 C55 C56 116.1(4) . . ?
C54 C55 C56 122.1(5) . . ?
N8 C56 C57 121.8(6) . . ?
N8 C56 C55 117.0(4) . . ?
C57 C56 C55 121.2(6) . . ?
C58 C57 C56 118.0(7) . . ?
C58 C57 H57 121.0 . . ?
C56 C57 H57 121.0 . . ?
C59 C58 C57 120.7(6) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 118.3(7) . . ?
C60 C59 H59 120.9 . . ?
C58 C59 H59 120.9 . . ?
N8 C60 C59 122.2(6) . . ?
N8 C60 C61 116.1(5) . . ?
C59 C60 C61 121.7(6) . . ?
N9 C61 C62 120.5(7) . . ?
N9 C61 C60 116.6(5) . . ?
C62 C61 C60 122.7(6) . . ?
C63 C62 C61 119.6(8) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C62 121.4(8) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 C64 C65 116.5(8) . . ?
C63 C64 H64 121.7 . . ?
C65 C64 H64 121.7 . . ?
N9 C65 C64 123.9(7) . . ?
N9 C65 H65 118.1 . . ?
C64 C65 H65 118.1 . . ?
O16 C66 O17 122.9(5) . . ?
O16 C66 C67 118.2(5) . . ?
O17 C66 C67 118.9(5) . . ?
O16 C66 Dy1 61.1(3) . . ?
O17 C66 Dy1 61.9(3) . . ?
C67 C66 Dy1 177.3(4) . . ?
C68 C67 C66 130.3(5) . . ?
C68 C67 S5 111.4(4) . . ?
C66 C67 S5 118.2(4) . . ?
C67 C68 C69 110.6(5) . . ?
C67 C68 H68 124.7 . . ?
C69 C68 H68 124.7 . . ?
C70 C69 C68 112.8(6) . . ?
C70 C69 H69 123.6 . . ?
C68 C69 H69 123.6 . . ?
C69 C70 S5 113.4(5) . . ?
C69 C70 H70 123.3 . . ?
S5 C70 H70 123.3 . . ?
O18 C71 O19 121.7(5) . . ?
O18 C71 C72 120.1(4) . . ?
O19 C71 C72 118.2(5) . . ?
O18 C71 Dy1 60.8(2) . . ?
O19 C71 Dy1 60.9(3) . . ?
C72 C71 Dy1 179.1(4) . . ?
O20 C76 O21 126.3(4) 2_666 . ?
O20 C76 C77B 119(2) 2_666 . ?
O21 C76 C77B 115(2) . . ?
O20 C76 C77A 115(2) 2_666 . ?
O21 C76 C77A 118(2) . . ?
C1 N1 C5 118.0(4) . . ?
C1 N1 U1 119.4(3) . . ?
C5 N1 U1 122.5(3) . . ?
C6 N2 C10 118.5(4) . . ?
C6 N2 U1 119.6(3) . . ?
C10 N2 U1 120.1(3) . . ?
C15 N3 C11 118.4(4) . . ?
C15 N3 U1 119.2(3) . . ?
C11 N3 U1 122.4(3) . . ?
C21 N4 C25 118.1(4) . . ?
C21 N4 U2 120.5(3) . . ?
C25 N4 U2 121.3(3) . . ?
C30 N5 C26 118.5(4) . . ?
C30 N5 U2 121.9(3) . . ?
C26 N5 U2 119.5(3) . . ?
C35 N6 C31 117.9(4) . . ?
C35 N6 U2 120.4(3) . . ?
C31 N6 U2 121.6(3) . . ?
C51 N7 C55 118.5(5) . . ?
C51 N7 Dy1 120.2(3) . . ?
C55 N7 Dy1 120.0(4) . . ?
C56 N8 C60 119.0(5) . . ?
C56 N8 Dy1 120.4(3) . . ?
C60 N8 Dy1 119.5(3) . . ?
C61 N9 C65 118.0(5) . . ?
C61 N9 Dy1 122.1(4) . . ?
C65 N9 Dy1 119.9(4) . . ?
C16 O3 U1 126.4(3) . . ?
C16 O4 U2 133.6(3) . . ?
U1 O5 U2 141.71(15) . . ?
C36 O10 U3 94.2(3) . . ?
C36 O11 U3 92.5(3) . . ?
C46 O12 U3 93.7(3) . . ?
C46 O13 U3 93.4(3) . . ?
C41 O14 U3 92.8(3) . . ?
C41 O15 U3 93.2(3) . . ?
C66 O16 Dy1 92.2(3) . . ?
C66 O17 Dy1 91.3(3) . . ?
C71 O18 Dy1 92.7(3) . . ?
C71 O19 Dy1 92.6(3) . . ?
C76 O20 Dy1 173.7(3) 2_666 . ?
C76 O21 Dy1 138.7(3) . . ?
C45 S3 C42 91.4(3) . . ?
C70 S5 C67 91.8(3) . . ?
O20 Dy1 O21 91.22(12) . . ?
O20 Dy1 O16 79.81(12) . . ?
O21 Dy1 O16 131.12(13) . . ?
O20 Dy1 O18 130.83(12) . . ?
O21 Dy1 O18 83.00(12) . . ?
O16 Dy1 O18 137.49(11) . . ?
O20 Dy1 O19 78.24(12) . . ?
O21 Dy1 O19 74.69(13) . . ?
O16 Dy1 O19 146.30(13) . . ?
O18 Dy1 O19 53.07(11) . . ?
O20 Dy1 O17 77.59(13) . . ?
O21 Dy1 O17 77.65(13) . . ?
O16 Dy1 O17 53.47(12) . . ?
O18 Dy1 O17 146.07(12) . . ?
O19 Dy1 O17 142.53(13) . . ?
O20 Dy1 N9 79.19(14) . . ?
O21 Dy1 N9 147.53(14) . . ?
O16 Dy1 N9 78.00(14) . . ?
O18 Dy1 N9 80.32(13) . . ?
O19 Dy1 N9 73.01(14) . . ?
O17 Dy1 N9 128.91(13) . . ?
O20 Dy1 N7 147.51(13) . . ?
O21 Dy1 N7 77.17(13) . . ?
O16 Dy1 N7 85.26(12) . . ?
O18 Dy1 N7 78.38(12) . . ?
O19 Dy1 N7 125.80(12) . . ?
O17 Dy1 N7 70.35(13) . . ?
N9 Dy1 N7 125.64(14) . . ?
O20 Dy1 N8 132.87(12) . . ?
O21 Dy1 N8 135.73(12) . . ?
O16 Dy1 N8 66.51(12) . . ?
O18 Dy1 N8 71.09(11) . . ?
O19 Dy1 N8 112.80(13) . . ?
O17 Dy1 N8 104.64(13) . . ?
N9 Dy1 N8 62.76(15) . . ?
N7 Dy1 N8 63.10(14) . . ?
O20 Dy1 C66 76.43(13) . . ?
O21 Dy1 C66 104.45(15) . . ?
O16 Dy1 C66 26.69(13) . . ?
O18 Dy1 C66 152.18(13) . . ?
O19 Dy1 C66 154.64(13) . . ?
O17 Dy1 C66 26.81(14) . . ?
N9 Dy1 C66 103.28(15) . . ?
N7 Dy1 C66 77.31(13) . . ?
N8 Dy1 C66 85.89(14) . . ?
O20 Dy1 C71 104.59(14) . . ?
O21 Dy1 C71 77.51(14) . . ?
O16 Dy1 C71 151.31(14) . . ?
O18 Dy1 C71 26.51(12) . . ?
O19 Dy1 C71 26.56(12) . . ?
O17 Dy1 C71 155.10(14) . . ?
N9 Dy1 C71 75.14(14) . . ?
N7 Dy1 C71 102.34(14) . . ?
N8 Dy1 C71 92.04(13) . . ?
C66 Dy1 C71 177.83(15) . . ?
O1 U1 O2 174.15(14) . . ?
O1 U1 O5 90.31(13) . . ?
O2 U1 O5 95.45(13) . . ?
O1 U1 O3 96.61(14) . . ?
O2 U1 O3 85.28(13) . . ?
O5 U1 O3 81.67(11) . . ?
O1 U1 N1 92.01(14) . . ?
O2 U1 N1 87.93(13) . . ?
O5 U1 N1 80.52(12) . . ?
O3 U1 N1 160.23(11) . . ?
O1 U1 N3 81.64(14) . . ?
O2 U1 N3 93.54(13) . . ?
O5 U1 N3 154.36(12) . . ?
O3 U1 N3 75.19(11) . . ?
N1 U1 N3 123.83(11) . . ?
O1 U1 N2 92.67(12) . . ?
O2 U1 N2 82.10(12) . . ?
O5 U1 N2 143.13(12) . . ?
O3 U1 N2 134.24(11) . . ?
N1 U1 N2 62.65(11) . . ?
N3 U1 N2 62.01(11) . . ?
O1 U1 U2 104.46(10) . . ?
O2 U1 U2 81.39(10) . . ?
O5 U1 U2 19.23(8) . . ?
O3 U1 U2 67.56(7) . . ?
N1 U1 U2 93.08(8) . . ?
N3 U1 U2 142.68(8) . . ?
N2 U1 U2 151.03(7) . . ?
O7 U2 O6 173.99(15) . . ?
O7 U2 O5 89.23(14) . . ?
O6 U2 O5 96.49(14) . . ?
O7 U2 O4 99.22(14) . . ?
O6 U2 O4 83.53(15) . . ?
O5 U2 O4 81.29(11) . . ?
O7 U2 N4 95.60(14) . . ?
O6 U2 N4 83.76(14) . . ?
O5 U2 N4 78.62(11) . . ?
O4 U2 N4 154.78(12) . . ?
O7 U2 N5 88.10(13) . . ?
O6 U2 N5 86.25(13) . . ?
O5 U2 N5 141.90(11) . . ?
O4 U2 N5 136.59(11) . . ?
N4 U2 N5 63.87(11) . . ?
O7 U2 N6 85.26(15) . . ?
O6 U2 N6 90.28(14) . . ?
O5 U2 N6 155.03(12) . . ?
O4 U2 N6 75.62(11) . . ?
N4 U2 N6 126.13(12) . . ?
N5 U2 N6 62.33(12) . . ?
O7 U2 U1 87.39(11) . . ?
O6 U2 U1 98.62(10) . . ?
O5 U2 U1 19.06(8) . . ?
O4 U2 U1 62.96(7) . . ?
N4 U2 U1 97.68(8) . . ?
N5 U2 U1 160.45(8) . . ?
N6 U2 U1 136.06(8) . . ?
O9 U3 O8 178.84(18) . . ?
O9 U3 O10 88.64(16) . . ?
O8 U3 O10 91.65(14) . . ?
O9 U3 O15 89.60(16) . . ?
O8 U3 O15 89.47(15) . . ?
O10 U3 O15 67.53(12) . . ?
O9 U3 O14 87.89(15) . . ?
O8 U3 O14 90.99(14) . . ?
O10 U3 O14 120.68(12) . . ?
O15 U3 O14 53.25(12) . . ?
O9 U3 O11 95.05(15) . . ?
O8 U3 O11 86.02(14) . . ?
O10 U3 O11 52.85(11) . . ?
O15 U3 O11 119.96(12) . . ?
O14 U3 O11 172.68(12) . . ?
O9 U3 O12 87.82(16) . . ?
O8 U3 O12 93.01(14) . . ?
O10 U3 O12 119.66(12) . . ?
O15 U3 O12 172.27(12) . . ?
O14 U3 O12 119.34(11) . . ?
O11 U3 O12 67.56(11) . . ?
O9 U3 O13 91.67(15) . . ?
O8 U3 O13 88.20(14) . . ?
O10 U3 O13 172.06(12) . . ?
O15 U3 O13 120.40(12) . . ?
O14 U3 O13 67.26(12) . . ?
O11 U3 O13 119.24(11) . . ?
O12 U3 O13 52.44(11) . . ?
O9 U3 C41 87.01(17) . . ?
O8 U3 C41 91.84(16) . . ?
O10 U3 C41 93.89(14) . . ?
O15 U3 C41 26.55(13) . . ?
O14 U3 C41 26.79(13) . . ?
O11 U3 C41 146.50(14) . . ?
O12 U3 C41 145.90(14) . . ?
O13 U3 C41 94.05(14) . . ?
O9 U3 C36 91.86(16) . . ?
O8 U3 C36 88.89(14) . . ?
O10 U3 C36 26.29(13) . . ?
O15 U3 C36 93.64(14) . . ?
O14 U3 C36 146.88(14) . . ?
O11 U3 C36 26.56(12) . . ?
O12 U3 C36 93.73(13) . . ?
O13 U3 C36 145.79(14) . . ?
C41 U3 C36 120.11(16) . . ?
O9 U3 C46 90.88(16) . . ?
O8 U3 C46 89.51(15) . . ?
O10 U3 C46 145.74(14) . . ?
O15 U3 C46 146.73(13) . . ?
O14 U3 C46 93.52(13) . . ?
O11 U3 C46 93.13(13) . . ?
O12 U3 C46 26.16(12) . . ?
O13 U3 C46 26.33(12) . . ?
C41 U3 C46 120.30(15) . . ?
C36 U3 C46 119.59(15) . . ?
C38A C37 C36 127.1(9) . . ?
C38B C37 C36 121.1(13) . . ?
C38B C37 S2B 113.7(12) . . ?
C36 C37 S2B 124.5(7) . . ?
C38A C37 S2A 112.6(8) . . ?
C36 C37 S2A 120.3(4) . . ?
C37 C38A C39A 111.5(14) . . ?
C37 C38A H38A 124.2 . . ?
C39A C38A H38A 124.2 . . ?
C40A C39A C38A 111.7(11) . . ?
C40A C39A H39A 124.1 . . ?
C38A C39A H39A 124.1 . . ?
C39A C40A S2A 112.8(8) . . ?
C39A C40A H40A 123.6 . . ?
S2A C40A H40A 123.6 . . ?
C37 S2A C40A 91.0(4) . . ?
C37 C38B C39B 104(2) . . ?
C37 C38B H38B 127.8 . . ?
C39B C38B H38B 127.8 . . ?
C40B C39B C38B 108(2) . . ?
C40B C39B H39B 126.1 . . ?
C38B C39B H39B 126.1 . . ?
C39B C40B S2B 112(2) . . ?
C39B C40B H40B 124.0 . . ?
S2B C40B H40B 124.0 . . ?
C37 S2B C40B 89.9(12) . . ?
C48B C47 C46 127.5(7) . . ?
C48A C47 C46 111(3) . . ?
C48A C47 S4A 111.4(18) . . ?
C46 C47 S4A 132.1(18) . . ?
C48B C47 S4B 111.8(6) . . ?
C46 C47 S4B 120.7(4) . . ?
C47 C48A C49A 114(2) . . ?
C47 C48A H48A 122.9 . . ?
C49A C48A H48A 122.9 . . ?
C50A C49A C48A 109(2) . . ?
C50A C49A H49A 125.3 . . ?
C48A C49A H49A 125.3 . . ?
C49A C50A S4A 113.2(19) . . ?
C49A C50A H50A 123.4 . . ?
S4A C50A H50A 123.4 . . ?
C47 S4A C50A 91.7(14) . . ?
C47 C48B C49B 113.4(10) . . ?
C47 C48B H48B 123.3 . . ?
C49B C48B H48B 123.3 . . ?
C50B C49B C48B 110.6(8) . . ?
C50B C49B H49B 124.7 . . ?
C48B C49B H49B 124.7 . . ?
C49B C50B S4B 112.9(6) . . ?
C49B C50B H50B 123.6 . . ?
S4B C50B H50B 123.6 . . ?
C50B S4B C47 91.3(4) . . ?
C73B C72 C71 123.9(12) . . ?
C73A C72 C71 121.9(16) . . ?
C73A C72 S6A 113.1(13) . . ?
C71 C72 S6A 124.9(8) . . ?
C73B C72 S6B 112.5(11) . . ?
C71 C72 S6B 123.5(4) . . ?
C72 C73A C74A 110(2) . . ?
C72 C73A H73A 124.8 . . ?
C74A C73A H73A 124.8 . . ?
C75A C74A C73A 112(3) . . ?
C75A C74A H74A 123.8 . . ?
C73A C74A H74A 123.8 . . ?
C74A C75A S6A 112(2) . . ?
C74A C75A H75A 124.2 . . ?
S6A C75A H75A 124.2 . . ?
C72 S6A C75A 92.3(13) . . ?
C72 C73B C74B 109.8(19) . . ?
C72 C73B H73B 125.1 . . ?
C74B C73B H73B 125.1 . . ?
C75B C74B C73B 113.4(15) . . ?
C75B C74B H74B 123.3 . . ?
C73B C74B H74B 123.3 . . ?
C74B C75B S6B 111.6(12) . . ?
C74B C75B H75B 124.2 . . ?
S6B C75B H75B 124.2 . . ?
C72 S6B C75B 92.6(6) . . ?
C78A C77A C76 129(4) . . ?
C78A C77A S7A 109.8(13) . . ?
C76 C77A S7A 121(3) . . ?
C77A C78A C79A 118(3) . . ?
C77A C78A H78A 121.1 . . ?
C79A C78A H78A 121.1 . . ?
C80A C79A C78A 108.1(18) . . ?
C80A C79A H79A 125.9 . . ?
C78A C79A H79A 125.9 . . ?
C79A C80A S7A 114.7(14) . . ?
C79A C80A H80A 122.7 . . ?
S7A C80A H80A 122.7 . . ?
C77A S7A C80A 89.4(13) . . ?
C78B C77B C76 128(5) . . ?
C78B C77B S7B 110.9(15) . . ?
C76 C77B S7B 121(4) . . ?
C77B C78B C79B 118(3) . . ?
C77B C78B H78B 121.2 . . ?
C79B C78B H78B 121.2 . . ?
C80B C79B C78B 108(2) . . ?
C80B C79B H79B 126.2 . . ?
C78B C79B H79B 126.2 . . ?
C79B C80B S7B 115.6(18) . . ?
C79B C80B H80B 122.2 . . ?
S7B C80B H80B 122.2 . . ?
C77B S7B C80B 88.2(16) . . ?
O4 C16 O3 124.6(4) . . ?
O4 C16 C17 118.9(4) . . ?
O3 C16 C17 116.4(4) . . ?
C16 C17 C18A 121.8(8) . . ?
C16 C17 S1B 134.6(10) . . ?
C16 C17 C18B 121(3) . . ?
S1B C17 C18B 103(3) . . ?
C16 C17 S1A 122.4(4) . . ?
C18A C17 S1A 115.7(7) . . ?
C17 C18A C19A 103.3(14) . . ?
C17 C18A H18A 128.4 . . ?
C19A C18A H18A 128.4 . . ?
C20A C19A C18A 117.2(13) . . ?
C20A C19A H19A 121.4 . . ?
C18A C19A H19A 121.4 . . ?
C19A C20A S1A 113.2(9) . . ?
C19A C20A H20A 123.4 . . ?
S1A C20A H20A 123.4 . . ?
C17 S1A C20A 90.6(5) . . ?
C19B C18B C17 104(5) . . ?
C19B C18B H18B 128.1 . . ?
C17 C18B H18B 128.1 . . ?
C20B C19B C18B 110(6) . . ?
C20B C19B H19B 125.1 . . ?
C18B C19B H19B 125.1 . . ?
C19B C20B S1B 106(5) . . ?
C19B C20B H20B 127.0 . . ?
S1B C20B H20B 127.0 . . ?
C17 S1B C20B 106(3) . . ?

_refine_diff_density_max         1.181
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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 
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data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1843697'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H108 N18 Nd2 O44 S14 U6'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         5152.14


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_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.
;

_cell_length_a                   10.407(8)
_cell_length_b                   14.594(11)
_cell_length_c                   29.68(2)
_cell_angle_alpha                81.683(12)
_cell_angle_beta                 88.909(14)
_cell_angle_gamma                82.390(11)
_cell_volume                     4420(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8995
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.76
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_F_000             2442
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.435
_exptl_crystal_size_min          0.159
_exptl_absorpt_coefficient_mu    6.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91562
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.422
_diffrn_reflns_theta_max         26.910
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19055
_reflns_number_gt                15850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR 92 (Guagliardi , 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+5.5873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19055
_refine_ls_number_parameters     1293
_refine_ls_number_restraints     934
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.44801(3) 0.65608(2) 0.54121(2) 0.04055(7) Uani 1 1 d . . . . .
U1 U 0.76259(2) 0.18340(2) 0.95277(2) 0.02842(5) Uani 1 1 d . . . . .
U2 U 0.58180(2) 0.39431(2) 0.86322(2) 0.03313(5) Uani 1 1 d . . . . .
U3 U 0.17610(2) 0.98520(2) 0.76753(2) 0.03669(5) Uani 1 1 d . . . . .
N3 N 0.9177(4) 0.1472(3) 1.02411(15) 0.0417(10) Uani 1 1 d . . . . .
N2 N 0.7658(3) 0.0191(2) 1.00566(12) 0.0306(8) Uani 1 1 d . . . . .
N1 N 0.6416(4) 0.0579(3) 0.92290(13) 0.0365(9) Uani 1 1 d . . . . .
C15 C 1.0057(5) 0.2063(4) 1.0295(2) 0.0551(14) Uani 1 1 d . . . . .
H15 H 1.008489 0.258515 1.007622 0.066 Uiso 1 1 calc R U . . .
C14 C 1.0915(5) 0.1926(4) 1.0661(2) 0.0563(15) Uani 1 1 d . . . . .
H14 H 1.151013 0.234015 1.068104 0.068 Uiso 1 1 calc R U . . .
C13 C 1.0864(5) 0.1158(4) 1.09938(19) 0.0513(14) Uani 1 1 d . . . . .
H13 H 1.141851 0.105334 1.124346 0.062 Uiso 1 1 calc R U . . .
C12 C 0.9969(5) 0.0548(4) 1.09474(17) 0.0417(11) Uani 1 1 d . . . . .
H12 H 0.991240 0.003375 1.116837 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9153(4) 0.0715(3) 1.05647(15) 0.0333(10) Uani 1 1 d . . . . .
C10 C 0.8239(4) 0.0042(3) 1.04760(16) 0.0337(10) Uani 1 1 d . . . . .
C9 C 0.8013(5) -0.0713(3) 1.08093(17) 0.0412(11) Uani 1 1 d . . . . .
H9 H 0.841462 -0.079834 1.109239 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7182(5) -0.1327(3) 1.07079(18) 0.0443(12) Uani 1 1 d . . . . .
H8 H 0.701783 -0.182646 1.092379 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6597(5) -0.1188(3) 1.02809(18) 0.0415(11) Uani 1 1 d . . . . .
H7 H 0.604340 -0.159684 1.020926 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6849(4) -0.0424(3) 0.99579(16) 0.0325(10) Uani 1 1 d . . . . .
C5 C 0.6255(4) -0.0252(3) 0.94915(16) 0.0340(10) Uani 1 1 d . . . . .
C4 C 0.5548(5) -0.0891(4) 0.9325(2) 0.0492(13) Uani 1 1 d . . . . .
H4 H 0.543340 -0.144912 0.950711 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5019(5) -0.0690(4) 0.8889(2) 0.0559(15) Uani 1 1 d . . . . .
H3 H 0.455859 -0.111269 0.877716 0.067 Uiso 1 1 calc R U . . .
C2 C 0.5188(5) 0.0151(4) 0.8622(2) 0.0519(13) Uani 1 1 d . . . . .
H2 H 0.484620 0.030047 0.832975 0.062 Uiso 1 1 calc R U . . .
C1 C 0.5886(5) 0.0764(4) 0.88056(18) 0.0467(12) Uani 1 1 d . . . . .
H1 H 0.599278 0.132886 0.862839 0.056 Uiso 1 1 calc R U . . .
N4 N 0.6236(4) 0.3167(3) 0.78958(14) 0.0384(9) Uani 1 1 d . . . . .
N5 N 0.4667(4) 0.4850(3) 0.78793(13) 0.0351(8) Uani 1 1 d . . . . .
N6 N 0.4434(4) 0.5587(3) 0.86870(15) 0.0447(10) Uani 1 1 d . . . . .
C21 C 0.7099(5) 0.2373(3) 0.79029(19) 0.0474(12) Uani 1 1 d . . . . .
H21 H 0.751170 0.211775 0.817625 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7392(6) 0.1926(4) 0.7523(2) 0.0628(16) Uani 1 1 d . . . . .
H22 H 0.799247 0.139037 0.753920 0.075 Uiso 1 1 calc R U . . .
C23 C 0.6747(7) 0.2313(5) 0.7116(2) 0.074(2) Uani 1 1 d . . . . .
H23 H 0.688881 0.202171 0.685788 0.089 Uiso 1 1 calc R U . . .
C24 C 0.5900(6) 0.3131(4) 0.7100(2) 0.0638(17) Uani 1 1 d . . . . .
H24 H 0.548556 0.339814 0.682879 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5665(5) 0.3556(3) 0.74909(17) 0.0402(11) Uani 1 1 d . . . . .
C26 C 0.4817(4) 0.4480(3) 0.74811(17) 0.0383(11) Uani 1 1 d . . . . .
C27 C 0.4244(5) 0.4952(4) 0.70733(19) 0.0534(14) Uani 1 1 d . . . . .
H27 H 0.433112 0.467866 0.680817 0.064 Uiso 1 1 calc R U . . .
C28 C 0.3539(6) 0.5842(5) 0.7071(2) 0.0637(17) Uani 1 1 d . . . . .
H28 H 0.317442 0.616913 0.680105 0.076 Uiso 1 1 calc R U . . .
C29 C 0.3387(6) 0.6232(4) 0.7470(2) 0.0556(15) Uani 1 1 d . . . . .
H29 H 0.292157 0.682085 0.747307 0.067 Uiso 1 1 calc R U . . .
C30 C 0.3964(4) 0.5709(3) 0.78765(17) 0.0388(11) Uani 1 1 d . . . . .
C31 C 0.3783(4) 0.6096(3) 0.83173(17) 0.0383(11) Uani 1 1 d . . . . .
C32 C 0.2976(6) 0.6935(4) 0.8360(2) 0.0568(15) Uani 1 1 d . . . . .
H32 H 0.252376 0.727196 0.810855 0.068 Uiso 1 1 calc R U . . .
C33 C 0.2862(6) 0.7255(4) 0.8778(2) 0.0626(17) Uani 1 1 d . . . . .
H33 H 0.233370 0.780818 0.880819 0.075 Uiso 1 1 calc R U . . .
C34 C 0.3537(6) 0.6748(4) 0.9149(2) 0.0625(16) Uani 1 1 d . . . . .
H34 H 0.348564 0.695878 0.943094 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4293(6) 0.5916(4) 0.9090(2) 0.0607(16) Uani 1 1 d . . . . .
H35 H 0.472676 0.556588 0.934165 0.073 Uiso 1 1 calc R U . . .
N7 N 0.2338(4) 0.7043(3) 0.58947(15) 0.0502(11) Uani 1 1 d . . . . .
N8 N 0.4221(5) 0.8224(3) 0.57339(15) 0.0529(12) Uani 1 1 d . . . . .
N9 N 0.6432(5) 0.7569(4) 0.52988(17) 0.0664(14) Uani 1 1 d . . . . .
C51 C 0.1464(6) 0.6430(5) 0.5997(2) 0.0642(16) Uani 1 1 d . . . . .
H51 H 0.148139 0.593020 0.583370 0.077 Uiso 1 1 calc R U . . .
C52 C 0.0527(7) 0.6529(6) 0.6346(3) 0.082(2) Uani 1 1 d . . . . .
H52 H -0.005924 0.609852 0.641059 0.099 Uiso 1 1 calc R U . . .
C53 C 0.0494(7) 0.7268(6) 0.6587(3) 0.083(2) Uani 1 1 d . . . . .
H53 H -0.008840 0.732992 0.682571 0.099 Uiso 1 1 calc R U . . .
C54 C 0.1344(7) 0.7923(5) 0.6468(2) 0.0716(19) Uani 1 1 d . . . . .
H54 H 0.132000 0.843397 0.662435 0.086 Uiso 1 1 calc R U . . .
C55 C 0.2232(6) 0.7815(4) 0.6116(2) 0.0551(14) Uani 1 1 d . . . . .
C56 C 0.3116(7) 0.8519(4) 0.5955(2) 0.0612(16) Uani 1 1 d . . . . .
C57 C 0.2787(9) 0.9466(5) 0.6021(3) 0.091(3) Uani 1 1 d . . . . .
H57 H 0.203146 0.966265 0.617185 0.110 Uiso 1 1 calc R U . . .
C58 C 0.3664(12) 1.0100(6) 0.5846(3) 0.108(3) Uani 1 1 d . . . . .
H58 H 0.346578 1.073096 0.587144 0.129 Uiso 1 1 calc R U . . .
C59 C 0.4793(11) 0.9794(6) 0.5640(3) 0.104(3) Uani 1 1 d . . . . .
H59 H 0.537222 1.020969 0.553329 0.125 Uiso 1 1 calc R U . . .
C60 C 0.5071(8) 0.8842(4) 0.5592(2) 0.0664(18) Uani 1 1 d . . . . .
C61 C 0.6327(8) 0.8464(6) 0.5395(2) 0.079(2) Uani 1 1 d . . . . .
C62 C 0.7403(12) 0.8972(8) 0.5337(3) 0.129(4) Uani 1 1 d . . . . .
H62 H 0.733134 0.958155 0.540140 0.155 Uiso 1 1 calc R U . . .
C63 C 0.8535(14) 0.8554(12) 0.5186(4) 0.167(7) Uani 1 1 d . . . . .
H63 H 0.922930 0.889760 0.513840 0.201 Uiso 1 1 calc R U . . .
C64 C 0.8705(10) 0.7654(11) 0.5100(4) 0.137(5) Uani 1 1 d . . . . .
H64 H 0.950503 0.736949 0.501196 0.164 Uiso 1 1 calc R U . . .
C41 C -0.0292(5) 0.8682(4) 0.77990(18) 0.0439(12) Uani 1 1 d . . . . .
C42 C -0.1311(6) 0.8063(4) 0.79125(19) 0.0504(13) Uani 1 1 d . . . . .
C43 C -0.2602(5) 0.8300(4) 0.8016(2) 0.0565(15) Uani 1 1 d . . . . .
H43 H -0.298466 0.891292 0.801789 0.068 Uiso 1 1 calc R U . . .
C44 C -0.3274(8) 0.7529(6) 0.8117(3) 0.094(3) Uani 1 1 d . . . . .
H44 H -0.415071 0.757462 0.818975 0.113 Uiso 1 1 calc R U . . .
C45 C -0.2515(10) 0.6710(6) 0.8098(3) 0.113(3) Uani 1 1 d . . . . .
H45 H -0.280778 0.612991 0.815993 0.135 Uiso 1 1 calc R U . . .
C66 C 0.2644(6) 0.7485(4) 0.47106(19) 0.0563(14) Uani 1 1 d . . . . .
C67 C 0.1767(5) 0.7926(4) 0.4318(2) 0.0553(14) Uani 1 1 d . . . . .
C68 C 0.0669(6) 0.7575(4) 0.4135(2) 0.0604(15) Uani 1 1 d . . . . .
H68 H 0.035553 0.701355 0.423752 0.073 Uiso 1 1 calc R U . . .
C69 C 0.0156(7) 0.8283(6) 0.3755(3) 0.086(2) Uani 1 1 d . . . . .
H69 H -0.056882 0.821887 0.358974 0.103 Uiso 1 1 calc R U . . .
C70 C 0.0797(8) 0.9028(6) 0.3663(3) 0.097(3) Uani 1 1 d . . . . .
H70 H 0.059125 0.950835 0.342364 0.116 Uiso 1 1 calc R U . . .
C76 C 0.4006(5) 0.4216(3) 0.56125(17) 0.0446(12) Uani 1 1 d . . . . .
O2 O 0.6189(3) 0.2125(2) 0.98651(11) 0.0402(8) Uani 1 1 d . . . . .
O1 O 0.9109(3) 0.1452(2) 0.92442(12) 0.0464(8) Uani 1 1 d . . . . .
O3 O 0.8187(3) 0.3354(2) 0.96404(12) 0.0439(8) Uani 1 1 d . . . . .
O4 O 0.6397(4) 0.4318(2) 0.93786(13) 0.0550(10) Uani 1 1 d . . . . .
O5 O 0.6887(3) 0.2619(2) 0.89039(11) 0.0441(8) Uani 1 1 d . . . . .
O7 O 0.4332(4) 0.3480(3) 0.87839(13) 0.0533(9) Uani 1 1 d . . . . .
O6 O 0.7210(3) 0.4505(2) 0.84448(13) 0.0493(9) Uani 1 1 d . . . . .
O8 O 0.2330(4) 0.9381(2) 0.82391(12) 0.0490(9) Uani 1 1 d . . . . .
O9 O 0.1215(4) 1.0309(3) 0.71102(13) 0.0643(11) Uani 1 1 d . . . . .
O14 O 0.3286(4) 0.8666(3) 0.73380(14) 0.0567(10) Uani 1 1 d . . . . .
O15 O 0.4036(4) 0.9987(3) 0.74292(15) 0.0617(11) Uani 1 1 d . . . . .
O10 O 0.2398(4) 1.1403(3) 0.77516(14) 0.0586(10) Uani 1 1 d . . . . .
O11 O 0.0471(3) 1.1138(2) 0.80370(14) 0.0524(9) Uani 1 1 d . . . . .
O12 O -0.0516(3) 0.9531(2) 0.78650(14) 0.0533(9) Uani 1 1 d . . . . .
O13 O 0.0822(4) 0.8350(3) 0.76488(14) 0.0550(10) Uani 1 1 d . . . . .
O18 O 0.5413(4) 0.6302(3) 0.62260(12) 0.0554(10) Uani 1 1 d . . . . .
O19 O 0.6509(4) 0.5477(3) 0.57338(14) 0.0705(12) Uani 1 1 d . . . . .
O16 O 0.3525(4) 0.7936(3) 0.48185(13) 0.0589(10) Uani 1 1 d . . . . .
O17 O 0.2473(4) 0.6667(3) 0.49149(14) 0.0689(12) Uani 1 1 d . . . . .
O21 O 0.3728(4) 0.5061(3) 0.56707(14) 0.0632(11) Uani 1 1 d . . . . .
O20 O 0.5432(4) 0.6058(3) 0.47338(12) 0.0587(10) Uani 1 1 d . . . . .
S3 S -0.0935(2) 0.68623(12) 0.79450(9) 0.0952(7) Uani 1 1 d . . . . .
S5 S 0.2023(2) 0.89911(14) 0.40331(8) 0.0969(7) Uani 1 1 d . . . . .
C65 C 0.7606(8) 0.7172(7) 0.5152(3) 0.094(3) Uani 1 1 d . . . . .
H65 H 0.768216 0.656418 0.508447 0.113 Uiso 1 1 calc R U . . .
C36 C 0.1346(5) 1.1682(3) 0.79488(17) 0.0432(12) Uani 1 1 d . . . . .
C46 C 0.4181(5) 0.9204(4) 0.72746(19) 0.0486(12) Uani 1 1 d D U . . .
C47 C 0.5362(5) 0.8931(3) 0.70169(19) 0.0468(12) Uani 1 1 d D U . . .
C48A C 0.639(3) 0.940(2) 0.6915(17) 0.054(6) Uani 0.244(7) 1 d D U P A 1
H48A H 0.640173 1.002330 0.694935 0.065 Uiso 0.244(7) 1 calc R U P A 1
C49A C 0.748(3) 0.881(3) 0.6746(16) 0.061(8) Uani 0.244(7) 1 d D U P A 1
H49A H 0.831288 0.896662 0.670153 0.073 Uiso 0.244(7) 1 calc R U P A 1
C50A C 0.709(3) 0.800(3) 0.666(2) 0.057(8) Uani 0.244(7) 1 d D U P A 1
H50A H 0.762150 0.754808 0.653078 0.068 Uiso 0.244(7) 1 calc R U P A 1
S4A S 0.5495(13) 0.7882(8) 0.6822(6) 0.055(3) Uani 0.244(7) 1 d D U P A 1
C48B C 0.5682(18) 0.8147(10) 0.6819(7) 0.062(4) Uani 0.756(7) 1 d D U P A 2
H48B H 0.515986 0.767280 0.683761 0.074 Uiso 0.756(7) 1 calc R U P A 2
C49B C 0.6904(13) 0.8114(12) 0.6578(7) 0.065(4) Uani 0.756(7) 1 d D U P A 2
H49B H 0.725932 0.762631 0.642549 0.078 Uiso 0.756(7) 1 calc R U P A 2
C50B C 0.7458(12) 0.8896(11) 0.6604(5) 0.066(4) Uani 0.756(7) 1 d D U P A 2
H50B H 0.824609 0.900720 0.646864 0.079 Uiso 0.756(7) 1 calc R U P A 2
S4B S 0.6547(3) 0.9661(2) 0.69145(19) 0.0679(10) Uani 0.756(7) 1 d D U P A 2
C77A C 0.370(3) 0.3452(13) 0.5981(7) 0.044(3) Uani 0.659(7) 1 d D U P B 1
C78A C 0.426(3) 0.2553(16) 0.6060(12) 0.066(5) Uani 0.659(7) 1 d D U P B 1
H78A H 0.487725 0.228802 0.586967 0.079 Uiso 0.659(7) 1 calc R U P B 1
C79A C 0.3791(18) 0.2052(14) 0.6472(7) 0.070(4) Uani 0.659(7) 1 d D U P B 1
H79A H 0.409545 0.143212 0.658029 0.084 Uiso 0.659(7) 1 calc R U P B 1
C80A C 0.286(2) 0.2577(10) 0.6687(7) 0.070(4) Uani 0.659(7) 1 d D U P B 1
H80A H 0.244440 0.236202 0.695555 0.084 Uiso 0.659(7) 1 calc R U P B 1
S7A S 0.2535(8) 0.3704(5) 0.6393(3) 0.0709(16) Uani 0.659(7) 1 d D U P B 1
C77B C 0.361(6) 0.354(2) 0.6007(14) 0.049(8) Uani 0.341(7) 1 d D U P B 2
C78B C 0.277(5) 0.371(3) 0.6345(15) 0.052(7) Uani 0.341(7) 1 d D U P B 2
H78B H 0.233621 0.429935 0.637385 0.062 Uiso 0.341(7) 1 calc R U P B 2
C79B C 0.261(4) 0.2882(19) 0.6655(13) 0.059(6) Uani 0.341(7) 1 d D U P B 2
H79B H 0.200225 0.286549 0.689059 0.071 Uiso 0.341(7) 1 calc R U P B 2
C80B C 0.344(4) 0.212(2) 0.6567(12) 0.062(7) Uani 0.341(7) 1 d D U P B 2
H80B H 0.349147 0.153237 0.674298 0.074 Uiso 0.341(7) 1 calc R U P B 2
S7B S 0.4385(17) 0.2383(7) 0.6079(6) 0.057(2) Uani 0.341(7) 1 d D U P B 2
C71 C 0.6361(6) 0.5702(4) 0.61340(19) 0.0538(14) Uani 1 1 d D U . . .
C72 C 0.7297(5) 0.5245(4) 0.64985(19) 0.0534(13) Uani 1 1 d D U . . .
C73A C 0.744(4) 0.544(3) 0.6932(10) 0.052(5) Uani 0.370(7) 1 d D U P C 1
H73A H 0.699187 0.592527 0.706522 0.063 Uiso 0.370(7) 1 calc R U P C 1
C74A C 0.860(3) 0.4626(19) 0.7167(9) 0.059(6) Uani 0.370(7) 1 d D U P C 1
H74A H 0.892321 0.457344 0.746145 0.071 Uiso 0.370(7) 1 calc R U P C 1
C75A C 0.898(4) 0.406(2) 0.6864(9) 0.077(7) Uani 0.370(7) 1 d D U P C 1
H75A H 0.957223 0.352686 0.693529 0.092 Uiso 0.370(7) 1 calc R U P C 1
S6A S 0.8431(16) 0.4343(11) 0.6416(5) 0.094(3) Uani 0.370(7) 1 d D U P C 1
C73B C 0.826(3) 0.451(2) 0.6470(10) 0.081(6) Uani 0.630(7) 1 d D U P C 2
H73B H 0.846386 0.420562 0.621973 0.097 Uiso 0.630(7) 1 calc R U P C 2
C74B C 0.896(2) 0.4305(13) 0.6968(6) 0.082(5) Uani 0.630(7) 1 d D U P C 2
H74B H 0.964415 0.383871 0.705279 0.098 Uiso 0.630(7) 1 calc R U P C 2
C75B C 0.840(2) 0.4897(13) 0.7233(6) 0.075(5) Uani 0.630(7) 1 d D U P C 2
H75B H 0.866096 0.487444 0.753298 0.090 Uiso 0.630(7) 1 calc R U P C 2
S6B S 0.7338(8) 0.5604(5) 0.70215(16) 0.0637(13) Uani 0.630(7) 1 d D U P C 2
C37 C 0.1137(5) 1.2636(3) 0.80751(17) 0.0402(11) Uani 1 1 d D U . . .
C38A C 0.0128(16) 1.2991(14) 0.8355(9) 0.050(4) Uani 0.786(7) 1 d D U P D 1
H38A H -0.050922 1.265594 0.849341 0.059 Uiso 0.786(7) 1 calc R U P D 1
C39A C 0.0245(11) 1.3971(7) 0.8392(5) 0.055(3) Uani 0.786(7) 1 d D U P D 1
H39A H -0.034871 1.434551 0.854691 0.066 Uiso 0.786(7) 1 calc R U P D 1
C40A C 0.1301(12) 1.4275(7) 0.8177(5) 0.076(3) Uani 0.786(7) 1 d D U P D 1
H40A H 0.154022 1.486443 0.818371 0.091 Uiso 0.786(7) 1 calc R U P D 1
S2A S 0.2169(3) 1.34237(19) 0.78855(12) 0.0720(11) Uani 0.786(7) 1 d D U P D 1
C38B C 0.225(3) 1.3142(19) 0.8069(12) 0.045(7) Uani 0.214(7) 1 d D U P D 2
H38B H 0.312378 1.291496 0.806041 0.055 Uiso 0.214(7) 1 calc R U P D 2
C39B C 0.162(3) 1.4125(19) 0.8081(19) 0.064(8) Uani 0.214(7) 1 d D U P D 2
H39B H 0.198902 1.465069 0.795655 0.077 Uiso 0.214(7) 1 calc R U P D 2
C40B C 0.046(4) 1.416(2) 0.829(2) 0.058(8) Uani 0.214(7) 1 d D U P D 2
H40B H 0.004747 1.468209 0.841140 0.070 Uiso 0.214(7) 1 calc R U P D 2
S2B S -0.0181(17) 1.3095(15) 0.8320(11) 0.058(4) Uani 0.214(7) 1 d D U P D 2
OW1 O 0.1135(12) 0.5206(8) 0.4757(5) 0.253(7) Uani 1 1 d . . . E 2
C16 C 0.7400(5) 0.4111(3) 0.96294(16) 0.0378(11) Uani 1 1 d . . . . .
C17 C 0.7711(6) 0.4795(4) 0.9928(2) 0.0529(14) Uani 1 1 d . . . . .
C18A C 0.878(2) 0.4658(14) 1.0245(8) 0.074(5) Uani 0.848(8) 1 d D U P F 1
H18A H 0.943509 0.415462 1.027558 0.088 Uiso 0.848(8) 1 calc R U P F 1
C19A C 0.7699(13) 0.6102(9) 1.0367(5) 0.105(4) Uani 0.848(8) 1 d D U P F 1
H19A H 0.754945 0.666037 1.048795 0.126 Uiso 0.848(8) 1 calc R U P F 1
C20A C 0.8665(12) 0.5426(11) 1.0506(5) 0.105(4) Uani 0.848(8) 1 d D U P F 1
H20A H 0.921156 0.544861 1.074709 0.126 Uiso 0.848(8) 1 calc R U P F 1
S1A S 0.6757(3) 0.58392(19) 0.99422(12) 0.0947(12) Uani 0.848(8) 1 d D U P F 1
C18B C 0.723(5) 0.590(4) 0.9809(16) 0.063(11) Uani 0.152(8) 1 d D U P F 2
H18B H 0.705349 0.627233 0.953005 0.076 Uiso 0.152(8) 1 calc R U P F 2
C19B C 0.813(7) 0.564(4) 1.052(2) 0.085(11) Uani 0.152(8) 1 d D U P F 2
H19B H 0.851381 0.585345 1.076297 0.102 Uiso 0.152(8) 1 calc R U P F 2
C20B C 0.715(6) 0.613(4) 1.0270(19) 0.090(11) Uani 0.152(8) 1 d D U P F 2
H20B H 0.651202 0.655983 1.037342 0.108 Uiso 0.152(8) 1 calc R U P F 2
S1B S 0.859(5) 0.456(3) 1.0353(16) 0.104(11) Uani 0.152(8) 1 d D U P F 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
Nd1 O20 2.394(4) . ?
Nd1 O21 2.437(4) . ?
Nd1 O17 2.555(5) . ?
Nd1 O19 2.575(4) . ?
Nd1 O16 2.575(4) . ?
Nd1 O18 2.578(4) . ?
Nd1 N9 2.650(5) . ?
Nd1 N7 2.697(5) . ?
Nd1 N8 2.714(5) . ?
Nd1 C66 2.908(6) . ?
Nd1 C71 2.954(6) . ?
U1 O1 1.805(3) . ?
U1 O2 1.822(3) . ?
U1 O5 2.130(3) . ?
U1 O3 2.437(4) . ?
U1 N1 2.617(4) . ?
U1 N3 2.636(4) . ?
U1 N2 2.666(4) . ?
U1 U2 4.0454(19) . ?
U2 O7 1.793(4) . ?
U2 O6 1.799(4) . ?
U2 O5 2.153(3) . ?
U2 O4 2.461(4) . ?
U2 N4 2.607(4) . ?
U2 N5 2.647(4) . ?
U2 N6 2.654(4) . ?
U3 O9 1.787(4) . ?
U3 O8 1.795(4) . ?
U3 O10 2.483(4) . ?
U3 O15 2.488(4) . ?
U3 O14 2.496(4) . ?
U3 O12 2.514(4) . ?
U3 O11 2.518(4) . ?
U3 O13 2.527(4) . ?
U3 C46 2.869(6) . ?
U3 C36 2.878(5) . ?
U3 C41 2.893(5) . ?
N3 C11 1.357(6) . ?
N3 C15 1.365(6) . ?
N2 C10 1.370(6) . ?
N2 C6 1.373(6) . ?
N1 C1 1.358(6) . ?
N1 C5 1.371(6) . ?
C15 C14 1.393(8) . ?
C15 H15 0.9300 . ?
C14 C13 1.389(8) . ?
C14 H14 0.9300 . ?
C13 C12 1.392(7) . ?
C13 H13 0.9300 . ?
C12 C11 1.404(6) . ?
C12 H12 0.9300 . ?
C11 C10 1.507(6) . ?
C10 C9 1.411(6) . ?
C9 C8 1.392(7) . ?
C9 H9 0.9300 . ?
C8 C7 1.393(7) . ?
C8 H8 0.9300 . ?
C7 C6 1.410(6) . ?
C7 H7 0.9300 . ?
C6 C5 1.500(7) . ?
C5 C4 1.410(7) . ?
C4 C3 1.392(8) . ?
C4 H4 0.9300 . ?
C3 C2 1.390(8) . ?
C3 H3 0.9300 . ?
C2 C1 1.397(7) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
N4 C25 1.364(6) . ?
N4 C21 1.367(6) . ?
N5 C30 1.364(6) . ?
N5 C26 1.367(6) . ?
N6 C35 1.350(7) . ?
N6 C31 1.369(6) . ?
C21 C22 1.391(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.506(7) . ?
C26 C27 1.405(7) . ?
C27 C28 1.404(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.428(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.497(7) . ?
C31 C32 1.411(7) . ?
C32 C33 1.384(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
N7 C51 1.360(8) . ?
N7 C55 1.374(7) . ?
N8 C56 1.363(8) . ?
N8 C60 1.364(8) . ?
N9 C61 1.368(9) . ?
N9 C65 1.373(10) . ?
C51 C52 1.418(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.375(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.391(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.396(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.490(9) . ?
C56 C57 1.420(9) . ?
C57 C58 1.425(13) . ?
C57 H57 0.9300 . ?
C58 C59 1.365(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.409(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.492(11) . ?
C61 C62 1.417(11) . ?
C62 C63 1.353(17) . ?
C62 H62 0.9300 . ?
C63 C64 1.363(17) . ?
C63 H63 0.9300 . ?
C64 C65 1.415(12) . ?
C64 H64 0.9300 . ?
C41 O12 1.273(6) . ?
C41 O13 1.293(6) . ?
C41 C42 1.485(7) . ?
C42 C43 1.382(8) . ?
C42 S3 1.734(6) . ?
C43 C44 1.396(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.350(12) . ?
C44 H44 0.9300 . ?
C45 S3 1.732(10) . ?
C45 H45 0.9300 . ?
C66 O16 1.268(7) . ?
C66 O17 1.291(7) . ?
C66 C67 1.509(8) . ?
C67 C68 1.457(8) . ?
C67 S5 1.709(7) . ?
C68 C69 1.470(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.343(11) . ?
C69 H69 0.9300 . ?
C70 S5 1.689(7) . ?
C70 H70 0.9300 . ?
C76 O20 1.262(6) 2_666 ?
C76 O21 1.265(6) . ?
C76 C77A 1.507(13) . ?
C76 C77B 1.51(2) . ?
O3 C16 1.283(6) . ?
O4 C16 1.271(6) . ?
O14 C46 1.289(6) . ?
O15 C46 1.282(6) . ?
O10 C36 1.278(6) . ?
O11 C36 1.284(6) . ?
O18 C71 1.283(6) . ?
O19 C71 1.278(7) . ?
C65 H65 0.9300 . ?
C36 C37 1.482(7) . ?
C46 C47 1.476(7) . ?
C47 C48A 1.35(2) . ?
C47 C48B 1.360(14) . ?
C47 S4A 1.702(10) . ?
C47 S4B 1.729(6) . ?
C48A C49A 1.46(3) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.359(19) . ?
C49A H49A 0.9300 . ?
C50A S4A 1.74(2) . ?
C50A H50A 0.9300 . ?
C48B C49B 1.446(19) . ?
C48B H48B 0.9300 . ?
C49B C50B 1.356(12) . ?
C49B H49B 0.9300 . ?
C50B S4B 1.727(14) . ?
C50B H50B 0.9300 . ?
C77A C78A 1.35(3) . ?
C77A S7A 1.75(2) . ?
C78A C79A 1.44(3) . ?
C78A H78A 0.9300 . ?
C79A C80A 1.366(15) . ?
C79A H79A 0.9300 . ?
C80A S7A 1.740(13) . ?
C80A H80A 0.9300 . ?
C77B C78B 1.35(4) . ?
C77B S7B 1.76(3) . ?
C78B C79B 1.44(3) . ?
C78B H78B 0.9300 . ?
C79B C80B 1.371(18) . ?
C79B H79B 0.9300 . ?
C80B S7B 1.762(18) . ?
C80B H80B 0.9300 . ?
C71 C72 1.491(8) . ?
C72 C73A 1.37(2) . ?
C72 C73B 1.372(19) . ?
C72 S6A 1.691(9) . ?
C72 S6B 1.711(7) . ?
C73A C74A 1.66(3) . ?
C73A H73A 0.9300 . ?
C74A C75A 1.325(19) . ?
C74A H74A 0.9300 . ?
C75A S6A 1.44(2) . ?
C75A H75A 0.9300 . ?
C73B C74B 1.63(3) . ?
C73B H73B 0.9300 . ?
C74B C75B 1.321(15) . ?
C74B H74B 0.9300 . ?
C75B S6B 1.491(16) . ?
C75B H75B 0.9300 . ?
C37 C38A 1.417(17) . ?
C37 C38B 1.45(2) . ?
C37 S2B 1.649(14) . ?
C37 S2A 1.705(5) . ?
C38A C39A 1.47(2) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.352(11) . ?
C39A H39A 0.9300 . ?
C40A S2A 1.759(10) . ?
C40A H40A 0.9300 . ?
C38B C39B 1.50(3) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.35(2) . ?
C39B H39B 0.9300 . ?
C40B S2B 1.76(2) . ?
C40B H40B 0.9300 . ?
C16 C17 1.496(7) . ?
C17 C18A 1.44(2) . ?
C17 S1B 1.55(5) . ?
C17 C18B 1.61(5) . ?
C17 S1A 1.711(6) . ?
C18A C20A 1.44(2) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.337(16) . ?
C19A S1A 1.728(12) . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C18B C20B 1.45(3) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.34(2) . ?
C19B S1B 1.73(2) . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?

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
O20 Nd1 O21 93.21(14) . . ?
O20 Nd1 O17 78.94(16) . . ?
O21 Nd1 O17 78.61(15) . . ?
O20 Nd1 O19 78.63(14) . . ?
O21 Nd1 O19 74.93(16) . . ?
O17 Nd1 O19 144.00(15) . . ?
O20 Nd1 O16 80.14(14) . . ?
O21 Nd1 O16 130.70(15) . . ?
O17 Nd1 O16 52.12(13) . . ?
O19 Nd1 O16 147.53(14) . . ?
O20 Nd1 O18 129.25(14) . . ?
O21 Nd1 O18 82.23(14) . . ?
O17 Nd1 O18 146.83(14) . . ?
O19 Nd1 O18 51.25(12) . . ?
O16 Nd1 O18 138.21(12) . . ?
O20 Nd1 N9 79.75(16) . . ?
O21 Nd1 N9 148.47(17) . . ?
O17 Nd1 N9 128.86(16) . . ?
O19 Nd1 N9 73.56(18) . . ?
O16 Nd1 N9 78.71(16) . . ?
O18 Nd1 N9 78.93(15) . . ?
O20 Nd1 N7 149.19(14) . . ?
O21 Nd1 N7 77.27(14) . . ?
O17 Nd1 N7 70.51(15) . . ?
O19 Nd1 N7 125.22(14) . . ?
O16 Nd1 N7 84.17(14) . . ?
O18 Nd1 N7 79.03(14) . . ?
N9 Nd1 N7 122.86(17) . . ?
O20 Nd1 N8 132.70(14) . . ?
O21 Nd1 N8 133.99(14) . . ?
O17 Nd1 N8 103.97(15) . . ?
O19 Nd1 N8 111.95(15) . . ?
O16 Nd1 N8 67.14(14) . . ?
O18 Nd1 N8 71.20(13) . . ?
N9 Nd1 N8 61.56(17) . . ?
N7 Nd1 N8 61.52(15) . . ?
O20 Nd1 C66 77.28(16) . . ?
O21 Nd1 C66 104.93(17) . . ?
O17 Nd1 C66 26.32(15) . . ?
O19 Nd1 C66 155.87(15) . . ?
O16 Nd1 C66 25.83(15) . . ?
O18 Nd1 C66 152.72(14) . . ?
N9 Nd1 C66 103.39(18) . . ?
N7 Nd1 C66 77.07(16) . . ?
N8 Nd1 C66 85.86(16) . . ?
O20 Nd1 C71 103.95(16) . . ?
O21 Nd1 C71 77.18(17) . . ?
O17 Nd1 C71 155.74(16) . . ?
O19 Nd1 C71 25.57(14) . . ?
O16 Nd1 C71 151.96(15) . . ?
O18 Nd1 C71 25.68(13) . . ?
N9 Nd1 C71 74.87(18) . . ?
N7 Nd1 C71 102.36(16) . . ?
N8 Nd1 C71 91.77(15) . . ?
C66 Nd1 C71 177.55(17) . . ?
O1 U1 O2 173.86(15) . . ?
O1 U1 O5 90.15(15) . . ?
O2 U1 O5 95.87(15) . . ?
O1 U1 O3 96.57(15) . . ?
O2 U1 O3 85.59(13) . . ?
O5 U1 O3 81.44(13) . . ?
O1 U1 N1 92.06(15) . . ?
O2 U1 N1 87.71(14) . . ?
O5 U1 N1 80.65(13) . . ?
O3 U1 N1 160.11(12) . . ?
O1 U1 N3 81.44(16) . . ?
O2 U1 N3 93.58(15) . . ?
O5 U1 N3 154.37(13) . . ?
O3 U1 N3 75.59(12) . . ?
N1 U1 N3 123.58(13) . . ?
O1 U1 N2 92.54(13) . . ?
O2 U1 N2 81.90(13) . . ?
O5 U1 N2 143.27(12) . . ?
O3 U1 N2 134.40(12) . . ?
N1 U1 N2 62.66(12) . . ?
N3 U1 N2 61.76(12) . . ?
O1 U1 U2 104.47(12) . . ?
O2 U1 U2 81.67(11) . . ?
O5 U1 U2 19.28(8) . . ?
O3 U1 U2 67.46(9) . . ?
N1 U1 U2 93.06(10) . . ?
N3 U1 U2 142.97(9) . . ?
N2 U1 U2 151.09(8) . . ?
O7 U2 O6 174.12(16) . . ?
O7 U2 O5 89.62(16) . . ?
O6 U2 O5 96.08(15) . . ?
O7 U2 O4 99.27(16) . . ?
O6 U2 O4 83.08(16) . . ?
O5 U2 O4 81.03(12) . . ?
O7 U2 N4 96.02(15) . . ?
O6 U2 N4 83.71(15) . . ?
O5 U2 N4 79.00(13) . . ?
O4 U2 N4 154.67(12) . . ?
O7 U2 N5 88.22(15) . . ?
O6 U2 N5 86.42(15) . . ?
O5 U2 N5 141.79(12) . . ?
O4 U2 N5 136.90(12) . . ?
N4 U2 N5 63.33(13) . . ?
O7 U2 N6 84.70(16) . . ?
O6 U2 N6 90.70(15) . . ?
O5 U2 N6 154.76(13) . . ?
O4 U2 N6 75.68(12) . . ?
N4 U2 N6 126.01(13) . . ?
N5 U2 N6 62.74(13) . . ?
O7 U2 U1 87.58(12) . . ?
O6 U2 U1 98.28(12) . . ?
O5 U2 U1 19.07(9) . . ?
O4 U2 U1 62.74(9) . . ?
N4 U2 U1 98.07(10) . . ?
N5 U2 U1 160.36(8) . . ?
N6 U2 U1 135.77(10) . . ?
O9 U3 O8 179.07(19) . . ?
O9 U3 O10 88.81(18) . . ?
O8 U3 O10 91.53(16) . . ?
O9 U3 O15 89.74(18) . . ?
O8 U3 O15 89.59(17) . . ?
O10 U3 O15 67.70(12) . . ?
O9 U3 O14 87.74(17) . . ?
O8 U3 O14 91.34(16) . . ?
O10 U3 O14 120.63(13) . . ?
O15 U3 O14 53.04(13) . . ?
O9 U3 O12 88.06(18) . . ?
O8 U3 O12 92.52(16) . . ?
O10 U3 O12 119.68(12) . . ?
O15 U3 O12 172.24(12) . . ?
O14 U3 O12 119.40(12) . . ?
O9 U3 O11 94.65(17) . . ?
O8 U3 O11 86.24(15) . . ?
O10 U3 O11 52.74(12) . . ?
O15 U3 O11 120.07(12) . . ?
O14 U3 O11 172.79(12) . . ?
O12 U3 O11 67.55(12) . . ?
O9 U3 O13 91.80(17) . . ?
O8 U3 O13 87.98(15) . . ?
O10 U3 O13 172.10(12) . . ?
O15 U3 O13 120.18(12) . . ?
O14 U3 O13 67.27(13) . . ?
O12 U3 O13 52.49(12) . . ?
O11 U3 O13 119.36(13) . . ?
O9 U3 C46 86.94(18) . . ?
O8 U3 C46 92.17(17) . . ?
O10 U3 C46 93.97(14) . . ?
O15 U3 C46 26.48(14) . . ?
O14 U3 C46 26.66(13) . . ?
O12 U3 C46 145.85(14) . . ?
O11 U3 C46 146.55(14) . . ?
O13 U3 C46 93.93(14) . . ?
O9 U3 C36 91.53(17) . . ?
O8 U3 C36 89.16(16) . . ?
O10 U3 C36 26.28(13) . . ?
O15 U3 C36 93.85(14) . . ?
O14 U3 C36 146.87(14) . . ?
O12 U3 C36 93.66(14) . . ?
O11 U3 C36 26.46(13) . . ?
O13 U3 C36 145.82(14) . . ?
C46 U3 C36 120.22(15) . . ?
O9 U3 C41 90.98(18) . . ?
O8 U3 C41 89.23(16) . . ?
O10 U3 C41 145.62(14) . . ?
O15 U3 C41 146.68(14) . . ?
O14 U3 C41 93.70(15) . . ?
O12 U3 C41 26.03(13) . . ?
O11 U3 C41 93.07(14) . . ?
O13 U3 C41 26.50(13) . . ?
C46 U3 C41 120.35(16) . . ?
C36 U3 C41 119.43(16) . . ?
C11 N3 C15 117.2(4) . . ?
C11 N3 U1 123.2(3) . . ?
C15 N3 U1 119.5(3) . . ?
C10 N2 C6 118.7(4) . . ?
C10 N2 U1 120.2(3) . . ?
C6 N2 U1 119.5(3) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 U1 119.3(3) . . ?
C5 N1 U1 122.3(3) . . ?
N3 C15 C14 123.4(5) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C13 C14 C15 118.8(5) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N3 C11 C12 122.2(4) . . ?
N3 C11 C10 115.7(4) . . ?
C12 C11 C10 122.1(4) . . ?
N2 C10 C9 121.9(4) . . ?
N2 C10 C11 117.0(4) . . ?
C9 C10 C11 121.1(4) . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N2 C6 C7 121.3(4) . . ?
N2 C6 C5 117.1(4) . . ?
C7 C6 C5 121.6(4) . . ?
N1 C5 C4 120.5(4) . . ?
N1 C5 C6 116.6(4) . . ?
C4 C5 C6 122.9(4) . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
N1 C1 C2 123.4(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C25 N4 C21 118.1(4) . . ?
C25 N4 U2 121.9(3) . . ?
C21 N4 U2 120.0(3) . . ?
C30 N5 C26 118.9(4) . . ?
C30 N5 U2 120.9(3) . . ?
C26 N5 U2 120.2(3) . . ?
C35 N6 C31 118.2(4) . . ?
C35 N6 U2 120.4(3) . . ?
C31 N6 U2 121.3(3) . . ?
N4 C21 C22 123.5(5) . . ?
N4 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C21 C22 C23 117.4(5) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N4 C25 C24 121.1(5) . . ?
N4 C25 C26 117.1(4) . . ?
C24 C25 C26 121.8(5) . . ?
N5 C26 C27 121.7(5) . . ?
N5 C26 C25 117.4(4) . . ?
C27 C26 C25 120.8(5) . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 118.4(5) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
N5 C30 C29 121.9(5) . . ?
N5 C30 C31 118.3(4) . . ?
C29 C30 C31 119.8(4) . . ?
N6 C31 C32 120.6(5) . . ?
N6 C31 C30 116.7(4) . . ?
C32 C31 C30 122.7(4) . . ?
C33 C32 C31 119.6(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 118.1(6) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
N6 C35 C34 123.7(5) . . ?
N6 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
C51 N7 C55 118.1(5) . . ?
C51 N7 Nd1 119.8(4) . . ?
C55 N7 Nd1 120.9(4) . . ?
C56 N8 C60 119.4(5) . . ?
C56 N8 Nd1 120.2(4) . . ?
C60 N8 Nd1 119.0(4) . . ?
C61 N9 C65 118.4(6) . . ?
C61 N9 Nd1 122.4(5) . . ?
C65 N9 Nd1 119.1(5) . . ?
N7 C51 C52 121.9(6) . . ?
N7 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C53 C52 C51 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 119.0(7) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C53 C54 C55 120.1(7) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
N7 C55 C54 121.3(6) . . ?
N7 C55 C56 116.0(5) . . ?
C54 C55 C56 122.7(6) . . ?
N8 C56 C57 121.8(7) . . ?
N8 C56 C55 117.7(5) . . ?
C57 C56 C55 120.5(7) . . ?
C56 C57 C58 117.0(8) . . ?
C56 C57 H57 121.5 . . ?
C58 C57 H57 121.5 . . ?
C59 C58 C57 120.8(8) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C60 119.2(8) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
N8 C60 C59 121.5(8) . . ?
N8 C60 C61 117.3(6) . . ?
C59 C60 C61 121.2(7) . . ?
N9 C61 C62 120.5(9) . . ?
N9 C61 C60 116.8(6) . . ?
C62 C61 C60 122.5(8) . . ?
C63 C62 C61 118.8(11) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 123.0(11) . . ?
C62 C63 H63 118.5 . . ?
C64 C63 H63 118.5 . . ?
C63 C64 C65 116.7(11) . . ?
C63 C64 H64 121.6 . . ?
C65 C64 H64 121.6 . . ?
O12 C41 O13 120.7(5) . . ?
O12 C41 C42 119.2(5) . . ?
O13 C41 C42 120.1(5) . . ?
O12 C41 U3 60.1(3) . . ?
O13 C41 U3 60.7(3) . . ?
C42 C41 U3 174.2(4) . . ?
C43 C42 C41 128.9(5) . . ?
C43 C42 S3 110.7(4) . . ?
C41 C42 S3 120.4(4) . . ?
C42 C43 C44 113.3(6) . . ?
C42 C43 H43 123.4 . . ?
C44 C43 H43 123.4 . . ?
C45 C44 C43 112.9(7) . . ?
C45 C44 H44 123.6 . . ?
C43 C44 H44 123.6 . . ?
C44 C45 S3 112.4(6) . . ?
C44 C45 H45 123.8 . . ?
S3 C45 H45 123.8 . . ?
O16 C66 O17 123.5(5) . . ?
O16 C66 C67 117.9(5) . . ?
O17 C66 C67 118.6(6) . . ?
O16 C66 Nd1 62.3(3) . . ?
O17 C66 Nd1 61.4(3) . . ?
C67 C66 Nd1 175.1(4) . . ?
C68 C67 C66 128.9(6) . . ?
C68 C67 S5 112.2(4) . . ?
C66 C67 S5 118.9(5) . . ?
C67 C68 C69 106.4(6) . . ?
C67 C68 H68 126.8 . . ?
C69 C68 H68 126.8 . . ?
C70 C69 C68 115.8(6) . . ?
C70 C69 H69 122.1 . . ?
C68 C69 H69 122.1 . . ?
C69 C70 S5 112.1(6) . . ?
C69 C70 H70 123.9 . . ?
S5 C70 H70 123.9 . . ?
O20 C76 O21 125.0(5) 2_666 . ?
O20 C76 C77A 115.3(9) 2_666 . ?
O21 C76 C77A 119.7(9) . . ?
O20 C76 C77B 121.9(15) 2_666 . ?
O21 C76 C77B 113.1(15) . . ?
C16 O3 U1 126.2(3) . . ?
C16 O4 U2 134.1(3) . . ?
U1 O5 U2 141.65(16) . . ?
C46 O14 U3 93.0(3) . . ?
C46 O15 U3 93.6(3) . . ?
C36 O10 U3 94.4(3) . . ?
C36 O11 U3 92.6(3) . . ?
C41 O12 U3 93.9(3) . . ?
C41 O13 U3 92.8(3) . . ?
C71 O18 Nd1 93.7(3) . . ?
C71 O19 Nd1 94.0(3) . . ?
C66 O16 Nd1 91.9(3) . . ?
C66 O17 Nd1 92.3(4) . . ?
C76 O21 Nd1 138.5(4) . . ?
C76 O20 Nd1 176.8(4) 2_666 . ?
C45 S3 C42 90.8(4) . . ?
C70 S5 C67 93.4(4) . . ?
N9 C65 C64 122.3(10) . . ?
N9 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
O10 C36 O11 120.2(5) . . ?
O10 C36 C37 119.8(5) . . ?
O11 C36 C37 120.0(5) . . ?
O10 C36 U3 59.3(3) . . ?
O11 C36 U3 60.9(3) . . ?
C37 C36 U3 178.3(4) . . ?
O15 C46 O14 119.9(5) . . ?
O15 C46 C47 119.7(5) . . ?
O14 C46 C47 120.4(5) . . ?
O15 C46 U3 60.0(3) . . ?
O14 C46 U3 60.3(3) . . ?
C47 C46 U3 173.2(4) . . ?
C48A C47 C46 128.7(13) . . ?
C48B C47 C46 128.6(8) . . ?
C48A C47 S4A 114.0(13) . . ?
C46 C47 S4A 117.3(5) . . ?
C48B C47 S4B 110.6(7) . . ?
C46 C47 S4B 120.8(4) . . ?
C47 C48A C49A 111.6(19) . . ?
C47 C48A H48A 124.2 . . ?
C49A C48A H48A 124.2 . . ?
C50A C49A C48A 110(3) . . ?
C50A C49A H49A 125.1 . . ?
C48A C49A H49A 125.1 . . ?
C49A C50A S4A 114(2) . . ?
C49A C50A H50A 123.1 . . ?
S4A C50A H50A 123.1 . . ?
C47 S4A C50A 89.6(14) . . ?
C47 C48B C49B 114.2(12) . . ?
C47 C48B H48B 122.9 . . ?
C49B C48B H48B 122.9 . . ?
C50B C49B C48B 110.5(13) . . ?
C50B C49B H49B 124.8 . . ?
C48B C49B H49B 124.8 . . ?
C49B C50B S4B 113.0(11) . . ?
C49B C50B H50B 123.5 . . ?
S4B C50B H50B 123.5 . . ?
C50B S4B C47 91.7(6) . . ?
C78A C77A C76 128(2) . . ?
C78A C77A S7A 111.7(13) . . ?
C76 C77A S7A 119.8(14) . . ?
C77A C78A C79A 112(2) . . ?
C77A C78A H78A 123.8 . . ?
C79A C78A H78A 123.8 . . ?
C80A C79A C78A 113.3(19) . . ?
C80A C79A H79A 123.4 . . ?
C78A C79A H79A 123.4 . . ?
C79A C80A S7A 111.0(14) . . ?
C79A C80A H80A 124.5 . . ?
S7A C80A H80A 124.5 . . ?
C80A S7A C77A 91.6(9) . . ?
C78B C77B C76 129(3) . . ?
C78B C77B S7B 112.7(15) . . ?
C76 C77B S7B 119(2) . . ?
C77B C78B C79B 113(3) . . ?
C77B C78B H78B 123.7 . . ?
C79B C78B H78B 123.7 . . ?
C80B C79B C78B 113(3) . . ?
C80B C79B H79B 123.6 . . ?
C78B C79B H79B 123.6 . . ?
C79B C80B S7B 112(2) . . ?
C79B C80B H80B 124.2 . . ?
S7B C80B H80B 124.2 . . ?
C77B S7B C80B 89.9(14) . . ?
O19 C71 O18 120.9(5) . . ?
O19 C71 C72 119.1(5) . . ?
O18 C71 C72 119.9(5) . . ?
O19 C71 Nd1 60.4(3) . . ?
O18 C71 Nd1 60.6(3) . . ?
C72 C71 Nd1 178.5(4) . . ?
C73A C72 C71 130.2(14) . . ?
C73B C72 C71 126.8(12) . . ?
C73A C72 S6A 108.1(12) . . ?
C71 C72 S6A 121.7(7) . . ?
C73B C72 S6B 110.0(11) . . ?
C71 C72 S6B 123.2(4) . . ?
C72 C73A C74A 105.4(16) . . ?
C72 C73A H73A 127.3 . . ?
C74A C73A H73A 127.3 . . ?
C75A C74A C73A 108(2) . . ?
C75A C74A H74A 125.9 . . ?
C73A C74A H74A 125.9 . . ?
C74A C75A S6A 116(2) . . ?
C74A C75A H75A 122.2 . . ?
S6A C75A H75A 122.2 . . ?
C75A S6A C72 102.1(12) . . ?
C72 C73B C74B 105.2(15) . . ?
C72 C73B H73B 127.4 . . ?
C74B C73B H73B 127.4 . . ?
C75B C74B C73B 109.7(15) . . ?
C75B C74B H74B 125.1 . . ?
C73B C74B H74B 125.1 . . ?
C74B C75B S6B 116.0(15) . . ?
C74B C75B H75B 122.0 . . ?
S6B C75B H75B 122.0 . . ?
C75B S6B C72 99.0(7) . . ?
C38A C37 C36 126.1(9) . . ?
C38B C37 C36 118.0(12) . . ?
C38B C37 S2B 115.8(12) . . ?
C36 C37 S2B 125.0(8) . . ?
C38A C37 S2A 113.5(9) . . ?
C36 C37 S2A 120.5(4) . . ?
C37 C38A C39A 109.4(14) . . ?
C37 C38A H38A 125.3 . . ?
C39A C38A H38A 125.3 . . ?
C40A C39A C38A 113.4(11) . . ?
C40A C39A H39A 123.3 . . ?
C38A C39A H39A 123.3 . . ?
C39A C40A S2A 112.1(8) . . ?
C39A C40A H40A 123.9 . . ?
S2A C40A H40A 123.9 . . ?
C37 S2A C40A 91.5(4) . . ?
C37 C38B C39B 102.2(18) . . ?
C37 C38B H38B 128.9 . . ?
C39B C38B H38B 128.9 . . ?
C40B C39B C38B 113(2) . . ?
C40B C39B H39B 123.7 . . ?
C38B C39B H39B 123.7 . . ?
C39B C40B S2B 111(2) . . ?
C39B C40B H40B 124.4 . . ?
S2B C40B H40B 124.4 . . ?
C37 S2B C40B 90.4(13) . . ?
O4 C16 O3 124.3(4) . . ?
O4 C16 C17 118.7(4) . . ?
O3 C16 C17 117.0(5) . . ?
C18A C17 C16 125.9(9) . . ?
C16 C17 S1B 125.4(18) . . ?
C16 C17 C18B 122.0(18) . . ?
S1B C17 C18B 112(2) . . ?
C18A C17 S1A 112.1(9) . . ?
C16 C17 S1A 122.0(4) . . ?
C20A C18A C17 109.2(15) . . ?
C20A C18A H18A 125.4 . . ?
C17 C18A H18A 125.4 . . ?
C20A C19A S1A 113.5(9) . . ?
C20A C19A H19A 123.2 . . ?
S1A C19A H19A 123.2 . . ?
C19A C20A C18A 113.6(13) . . ?
C19A C20A H20A 123.2 . . ?
C18A C20A H20A 123.2 . . ?
C17 S1A C19A 91.3(5) . . ?
C20B C18B C17 99(3) . . ?
C20B C18B H18B 130.7 . . ?
C17 C18B H18B 130.7 . . ?
C20B C19B S1B 112(3) . . ?
C20B C19B H19B 124.2 . . ?
S1B C19B H19B 124.2 . . ?
C19B C20B C18B 110(3) . . ?
C19B C20B H20B 124.8 . . ?
C18B C20B H20B 124.8 . . ?
C17 S1B C19B 93(2) . . ?

_refine_diff_density_max         1.735
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.112

####################################################################### 
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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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data_compound4
_database_code_depnum_ccdc_archive 'CCDC 1843699'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C60 H40 Eu2 N6 O12 S6, 2(C35 H25 N6 O7 S U2), 2(C15 H9 O8 S3 U), (O2)'
_chemical_formula_sum            'C160 H108 Eu2 N18 O44 S14 U6'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         5167.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_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.
;

_cell_length_a                   10.2461(3)
_cell_length_b                   14.4076(5)
_cell_length_c                   29.1376(10)
_cell_angle_alpha                81.7880(10)
_cell_angle_beta                 89.0380(10)
_cell_angle_gamma                82.2660(10)
_cell_volume                     4218.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.56
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.237
_exptl_absorpt_coefficient_mu    6.726
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5856
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62665
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.412
_diffrn_reflns_theta_max         29.704
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23183
_reflns_number_gt                17308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'Superflip (Palatinus L., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23183
_refine_ls_number_parameters     1302
_refine_ls_number_restraints     1032
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9182(3) 0.1471(2) 0.52448(11) 0.0380(8) Uani 1 1 d . . . . .
N2 N 0.7655(3) 0.0184(2) 0.50597(10) 0.0279(7) Uani 1 1 d . . . . .
N3 N 0.6415(3) 0.0576(2) 0.42264(11) 0.0331(7) Uani 1 1 d . . . . .
C1 C 0.5887(4) 0.0760(3) 0.38042(14) 0.0439(10) Uani 1 1 d . . . . .
H1 H 0.599811 0.133068 0.362405 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5180(4) 0.0145(3) 0.36176(15) 0.0481(11) Uani 1 1 d . . . . .
H2 H 0.482967 0.029684 0.331980 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5014(4) -0.0694(3) 0.38876(17) 0.0537(12) Uani 1 1 d . . . . .
H3 H 0.454032 -0.112112 0.377559 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5557(4) -0.0896(3) 0.43257(15) 0.0430(10) Uani 1 1 d . . . . .
H4 H 0.545809 -0.146474 0.451036 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6251(3) -0.0250(3) 0.44902(13) 0.0310(8) Uani 1 1 d . . . . .
C6 C 0.6855(3) -0.0427(3) 0.49576(13) 0.0312(8) Uani 1 1 d . . . . .
C7 C 0.6597(4) -0.1184(3) 0.52812(14) 0.0374(9) Uani 1 1 d . . . . .
H7 H 0.603162 -0.159393 0.520671 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7175(4) -0.1328(3) 0.57106(15) 0.0433(10) Uani 1 1 d . . . . .
H8 H 0.700317 -0.183144 0.593038 0.052 Uiso 1 1 calc R U . . .
C9 C 0.8016(4) -0.0715(3) 0.58109(14) 0.0388(10) Uani 1 1 d . . . . .
H9 H 0.843510 -0.080625 0.609763 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8232(3) 0.0042(3) 0.54796(12) 0.0296(8) Uani 1 1 d . . . . .
C11 C 0.9150(3) 0.0706(3) 0.55699(12) 0.0302(8) Uani 1 1 d . . . . .
C12 C 0.9969(4) 0.0542(3) 0.59535(13) 0.0382(9) Uani 1 1 d . . . . .
H12 H 0.992220 0.001810 0.617713 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0853(4) 0.1162(3) 0.60013(15) 0.0479(11) Uani 1 1 d . . . . .
H13 H 1.140808 0.106378 0.625795 0.057 Uiso 1 1 calc R U . . .
C14 C 1.0904(4) 0.1920(3) 0.56675(17) 0.0528(12) Uani 1 1 d . . . . .
H14 H 1.150642 0.233969 0.569068 0.063 Uiso 1 1 calc R U . . .
C15 C 1.0064(4) 0.2058(3) 0.52982(16) 0.0516(12) Uani 1 1 d . . . . .
H15 H 1.010325 0.258149 0.507372 0.062 Uiso 1 1 calc R U . . .
N4 N 0.4434(3) 0.5578(2) 0.36831(11) 0.0394(8) Uani 1 1 d . . . . .
N5 N 0.4652(3) 0.4837(2) 0.28781(11) 0.0315(7) Uani 1 1 d . . . . .
N6 N 0.6225(3) 0.3148(2) 0.28941(10) 0.0335(7) Uani 1 1 d . . . . .
C21 C 0.4298(5) 0.5912(3) 0.40883(16) 0.0554(13) Uani 1 1 d . . . . .
H21 H 0.473950 0.555816 0.434517 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3538(5) 0.6754(3) 0.41467(17) 0.0578(13) Uani 1 1 d . . . . .
H22 H 0.348472 0.696642 0.443398 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2876(5) 0.7259(3) 0.37775(17) 0.0571(13) Uani 1 1 d . . . . .
H23 H 0.235224 0.782680 0.380691 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2983(4) 0.6929(3) 0.33589(16) 0.0504(12) Uani 1 1 d . . . . .
H24 H 0.252445 0.727172 0.310284 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3775(4) 0.6081(3) 0.33153(13) 0.0340(9) Uani 1 1 d . . . . .
C26 C 0.3936(4) 0.5695(3) 0.28720(13) 0.0347(9) Uani 1 1 d . . . . .
C27 C 0.3368(5) 0.6200(3) 0.24674(16) 0.0521(12) Uani 1 1 d . . . . .
H27 H 0.289995 0.679955 0.246764 0.063 Uiso 1 1 calc R U . . .
C28 C 0.3508(5) 0.5802(4) 0.20695(16) 0.0590(13) Uani 1 1 d . . . . .
H28 H 0.311922 0.612558 0.179615 0.071 Uiso 1 1 calc R U . . .
C29 C 0.4219(4) 0.4928(3) 0.20713(15) 0.0507(12) Uani 1 1 d . . . . .
H29 H 0.431432 0.465330 0.180057 0.061 Uiso 1 1 calc R U . . .
C30 C 0.4793(4) 0.4458(3) 0.24796(13) 0.0352(9) Uani 1 1 d . . . . .
C31 C 0.5644(4) 0.3543(3) 0.24903(13) 0.0347(9) Uani 1 1 d . . . . .
C32 C 0.5866(5) 0.3110(4) 0.20953(16) 0.0579(13) Uani 1 1 d . . . . .
H32 H 0.542970 0.337155 0.182028 0.069 Uiso 1 1 calc R U . . .
C33 C 0.6734(6) 0.2293(4) 0.21131(18) 0.0708(16) Uani 1 1 d . . . . .
H33 H 0.689493 0.200194 0.184888 0.085 Uiso 1 1 calc R U . . .
C34 C 0.7359(5) 0.1909(3) 0.25174(17) 0.0559(12) Uani 1 1 d . . . . .
H34 H 0.795815 0.135941 0.253449 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7076(4) 0.2359(3) 0.29023(14) 0.0419(10) Uani 1 1 d . . . . .
H35 H 0.749843 0.209916 0.318024 0.050 Uiso 1 1 calc R U . . .
N7 N 0.3581(4) 1.2482(3) -0.03043(13) 0.0548(10) Uani 1 1 d . . . . .
N8 N 0.5784(4) 1.1819(2) -0.07340(11) 0.0432(9) Uani 1 1 d . . . . .
N9 N 0.7665(4) 1.2994(3) -0.08858(12) 0.0444(9) Uani 1 1 d . . . . .
C41 C -0.0291(4) 0.8667(3) 0.27911(14) 0.0384(9) Uani 1 1 d . . . . .
C42 C -0.1311(5) 0.8042(3) 0.29064(15) 0.0455(11) Uani 1 1 d . . . . .
C43 C -0.2607(4) 0.8289(3) 0.30089(15) 0.0508(12) Uani 1 1 d . . . . .
H43 H -0.299887 0.891011 0.300653 0.061 Uiso 1 1 calc R U . . .
C44 C -0.3273(6) 0.7508(5) 0.3117(2) 0.088(2) Uani 1 1 d . . . . .
H44 H -0.416452 0.755033 0.319032 0.105 Uiso 1 1 calc R U . . .
C45 C -0.2497(7) 0.6689(5) 0.3105(2) 0.104(2) Uani 1 1 d . . . . .
H45 H -0.278311 0.609938 0.317558 0.125 Uiso 1 1 calc R U . . .
C51 C 0.2429(6) 1.2882(5) -0.01507(19) 0.0779(17) Uani 1 1 d . . . . .
H51 H 0.237187 1.349752 -0.008224 0.094 Uiso 1 1 calc R U . . .
C52 C 0.1318(7) 1.2425(7) -0.0089(2) 0.109(3) Uani 1 1 d . . . . .
H52 H 0.051814 1.273215 0.000069 0.131 Uiso 1 1 calc R U . . .
C53 C 0.1448(9) 1.1509(7) -0.0165(3) 0.131(3) Uani 1 1 d . . . . .
H53 H 0.073495 1.117075 -0.011399 0.157 Uiso 1 1 calc R U . . .
C54 C 0.2623(8) 1.1077(5) -0.0317(2) 0.108(2) Uani 1 1 d . . . . .
H54 H 0.270770 1.045080 -0.037054 0.129 Uiso 1 1 calc R U . . .
C55 C 0.3688(6) 1.1593(4) -0.03882(17) 0.0647(15) Uani 1 1 d . . . . .
C56 C 0.4929(6) 1.1192(3) -0.05890(16) 0.0560(13) Uani 1 1 d . . . . .
C57 C 0.5219(8) 1.0253(4) -0.0649(2) 0.0853(19) Uani 1 1 d . . . . .
H57 H 0.463123 0.982932 -0.054574 0.102 Uiso 1 1 calc R U . . .
C58 C 0.6360(8) 0.9945(4) -0.0857(2) 0.093(2) Uani 1 1 d . . . . .
H58 H 0.657398 0.930732 -0.088390 0.111 Uiso 1 1 calc R U . . .
C59 C 0.7199(6) 1.0583(4) -0.1027(2) 0.0807(18) Uani 1 1 d . . . . .
H59 H 0.796228 1.039236 -0.118505 0.097 Uiso 1 1 calc R U . . .
C60 C 0.6867(5) 1.1522(3) -0.09559(15) 0.0516(12) Uani 1 1 d . . . . .
C61 C 0.7777(4) 1.2230(3) -0.11140(15) 0.0486(11) Uani 1 1 d . . . . .
C62 C 0.8678(5) 1.2117(4) -0.14640(18) 0.0658(15) Uani 1 1 d . . . . .
H62 H 0.870799 1.160256 -0.162520 0.079 Uiso 1 1 calc R U . . .
C63 C 0.9534(5) 1.2772(5) -0.15728(19) 0.0760(18) Uani 1 1 d . . . . .
H63 H 1.013540 1.271662 -0.181324 0.091 Uiso 1 1 calc R U . . .
C64 C 0.9486(5) 1.3501(4) -0.13231(19) 0.0696(16) Uani 1 1 d . . . . .
H64 H 1.008682 1.393344 -0.137914 0.084 Uiso 1 1 calc R U . . .
C65 C 0.8540(5) 1.3596(4) -0.09858(17) 0.0567(12) Uani 1 1 d . . . . .
H65 H 0.851078 1.410478 -0.082024 0.068 Uiso 1 1 calc R U . . .
C66 C 0.7345(5) 1.2530(4) 0.02852(15) 0.0482(11) Uani 1 1 d . . . . .
C67 C 0.8221(4) 1.2072(3) 0.06754(15) 0.0465(11) Uani 1 1 d . . . . .
C68 C 0.9280(5) 1.2414(3) 0.08698(15) 0.0525(12) Uani 1 1 d . . . . .
H18 H 0.957653 1.299261 0.077398 0.063 Uiso 1 1 calc R U . . .
C69 C 0.9823(5) 1.1710(4) 0.1243(2) 0.0754(17) Uani 1 1 d . . . . .
H19 H 1.054509 1.178426 0.141640 0.091 Uiso 1 1 calc R U . . .
C70 C 0.9212(6) 1.0946(4) 0.1319(2) 0.0836(19) Uani 1 1 d . . . . .
H20 H 0.945019 1.044173 0.155130 0.100 Uiso 1 1 calc R U . . .
O1 O 0.9101(3) 0.14437(19) 0.42463(10) 0.0433(7) Uani 1 1 d . . . . .
O2 O 0.6199(2) 0.21238(18) 0.48655(9) 0.0363(6) Uani 1 1 d . . . . .
O3 O 0.8187(3) 0.33452(18) 0.46466(9) 0.0401(7) Uani 1 1 d . . . . .
O4 O 0.6392(3) 0.43101(19) 0.43805(10) 0.0506(8) Uani 1 1 d . . . . .
O5 O 0.6875(3) 0.26084(17) 0.39051(9) 0.0392(7) Uani 1 1 d . . . . .
O6 O 0.7204(3) 0.44958(19) 0.34407(10) 0.0451(7) Uani 1 1 d . . . . .
O7 O 0.4322(3) 0.3465(2) 0.37844(10) 0.0469(7) Uani 1 1 d . . . . .
O8 O 0.1201(3) 1.0283(2) 0.20997(10) 0.0578(9) Uani 1 1 d . . . . .
O9 O 0.2324(3) 0.93779(19) 0.32306(9) 0.0443(7) Uani 1 1 d . . . . .
O10 O 0.4027(3) 0.9970(2) 0.24178(12) 0.0570(9) Uani 1 1 d . . . . .
O11 O 0.3287(3) 0.8642(2) 0.23324(11) 0.0512(8) Uani 1 1 d . . . . .
O12 O 0.0822(3) 0.8335(2) 0.26414(11) 0.0497(8) Uani 1 1 d . . . . .
O13 O -0.0526(3) 0.9516(2) 0.28561(11) 0.0489(8) Uani 1 1 d . . . . .
O14 O 0.0456(3) 1.11211(19) 0.30244(11) 0.0491(8) Uani 1 1 d . . . . .
O15 O 0.2379(3) 1.1390(2) 0.27368(11) 0.0539(8) Uani 1 1 d . . . . .
O16 O 0.6443(3) 1.2093(2) 0.01711(10) 0.0501(8) Uani 1 1 d . . . . .
O17 O 0.7510(3) 1.3350(2) 0.00878(10) 0.0566(8) Uani 1 1 d . . . . .
O18 O 0.3540(3) 1.4531(2) -0.07291(10) 0.0606(9) Uani 1 1 d . . . . .
O19 O 0.4651(3) 1.3706(2) -0.12222(9) 0.0475(7) Uani 1 1 d . . . . .
O20 O 0.6274(3) 1.4927(2) -0.06518(10) 0.0532(8) Uani 1 1 d . . . . .
O21 O 0.4608(3) 1.3952(2) 0.02550(9) 0.0492(8) Uani 1 1 d . . . . .
S3 S -0.09274(18) 0.68429(10) 0.29452(7) 0.0898(5) Uani 1 1 d . . . . .
S5 S 0.79552(16) 1.09936(10) 0.09465(5) 0.0833(5) Uani 1 1 d . . . . .
Eu1 Eu 0.55349(2) 1.34501(2) -0.04145(2) 0.03563(5) Uani 1 1 d . . . . .
U1 U 0.76255(2) 0.18274(2) 0.45289(2) 0.02621(4) Uani 1 1 d . . . . .
U2 U 0.58115(2) 0.39326(2) 0.36318(2) 0.03060(4) Uani 1 1 d . . . . .
U3 U 0.17536(2) 0.98343(2) 0.26645(2) 0.03355(4) Uani 1 1 d . . . . .
C46 C 0.1329(4) 1.1665(3) 0.29360(14) 0.0397(10) Uani 1 1 d D U . . .
C47 C 0.1127(4) 1.2619(3) 0.30655(13) 0.0368(9) Uani 1 1 d D U . . .
C48A C 0.0162(12) 1.2990(12) 0.3353(7) 0.046(3) Uani 0.784(5) 1 d D U P A 1
H48A H -0.046803 1.264724 0.350215 0.055 Uiso 0.784(5) 1 calc R U P A 1
C49A C 0.0244(11) 1.3947(7) 0.3392(5) 0.053(3) Uani 0.784(5) 1 d D U P A 1
H49A H -0.036328 1.432409 0.355046 0.063 Uiso 0.784(5) 1 calc R U P A 1
C50A C 0.1307(11) 1.4245(7) 0.3174(5) 0.070(3) Uani 0.784(5) 1 d D U P A 1
H50A H 0.155731 1.483907 0.318248 0.084 Uiso 0.784(5) 1 calc R U P A 1
S4A S 0.2161(2) 1.34028(16) 0.28761(9) 0.0675(9) Uani 0.784(5) 1 d D U P A 1
C48B C 0.219(2) 1.3160(17) 0.3070(10) 0.049(6) Uani 0.216(5) 1 d D U P A 2
H48B H 0.308578 1.294200 0.306106 0.058 Uiso 0.216(5) 1 calc R U P A 2
C49B C 0.159(4) 1.412(2) 0.309(2) 0.066(8) Uani 0.216(5) 1 d D U P A 2
H49B H 0.195031 1.466182 0.297003 0.079 Uiso 0.216(5) 1 calc R U P A 2
C50B C 0.042(4) 1.412(2) 0.331(2) 0.053(8) Uani 0.216(5) 1 d D U P A 2
H50B H -0.000356 1.462971 0.343862 0.063 Uiso 0.216(5) 1 calc R U P A 2
S4B S -0.0194(13) 1.3060(11) 0.3317(8) 0.052(3) Uani 0.216(5) 1 d D U P A 2
C76 C 0.5984(4) 1.5769(3) -0.05949(14) 0.0377(9) Uani 1 1 d D U . . .
C77A C 0.624(2) 1.6514(14) -0.0988(6) 0.034(4) Uani 0.611(5) 1 d D U P B 1
C78A C 0.580(3) 1.7426(13) -0.1063(10) 0.054(4) Uani 0.611(5) 1 d D U P B 1
H78A H 0.522651 1.771284 -0.085754 0.065 Uiso 0.611(5) 1 calc R U P B 1
C79A C 0.624(2) 1.7938(14) -0.1467(7) 0.060(4) Uani 0.611(5) 1 d D U P B 1
H79A H 0.593014 1.856576 -0.157769 0.073 Uiso 0.611(5) 1 calc R U P B 1
C80A C 0.717(2) 1.7387(10) -0.1670(6) 0.059(4) Uani 0.611(5) 1 d D U P B 1
H80A H 0.758833 1.758930 -0.194585 0.071 Uiso 0.611(5) 1 calc R U P B 1
S7A S 0.7519(7) 1.6265(4) -0.1366(2) 0.0626(14) Uani 0.611(5) 1 d D U P B 1
C77B C 0.651(3) 1.648(2) -0.0952(11) 0.032(5) Uani 0.389(5) 1 d D U P B 2
C78B C 0.722(3) 1.632(2) -0.1324(10) 0.045(5) Uani 0.389(5) 1 d D U P B 2
H78B H 0.754559 1.571205 -0.137945 0.054 Uiso 0.389(5) 1 calc R U P B 2
C79B C 0.743(3) 1.7122(16) -0.1623(10) 0.055(5) Uani 0.389(5) 1 d D U P B 2
H79B H 0.807724 1.713893 -0.185246 0.067 Uiso 0.389(5) 1 calc R U P B 2
C80B C 0.659(3) 1.787(2) -0.1537(11) 0.058(6) Uani 0.389(5) 1 d D U P B 2
H80B H 0.652719 1.846513 -0.171561 0.069 Uiso 0.389(5) 1 calc R U P B 2
S7B S 0.5609(13) 1.7610(5) -0.1055(4) 0.0523(17) Uani 0.389(5) 1 d D U P B 2
C71 C 0.3707(5) 1.4298(3) -0.11310(15) 0.0459(11) Uani 1 1 d D U . . .
C72A C 0.273(3) 1.477(2) -0.1489(8) 0.046(3) Uani 0.691(5) 1 d D U P C 1
C73A C 0.184(2) 1.5517(17) -0.1451(8) 0.078(5) Uani 0.691(5) 1 d D U P C 1
H73A H 0.168346 1.578748 -0.118116 0.094 Uiso 0.691(5) 1 calc R U P C 1
C74A C 0.1140(17) 1.5860(11) -0.1891(5) 0.082(4) Uani 0.691(5) 1 d D U P C 1
H74A H 0.053420 1.640600 -0.194215 0.098 Uiso 0.691(5) 1 calc R U P C 1
C75A C 0.1479(18) 1.5296(12) -0.2206(5) 0.072(4) Uani 0.691(5) 1 d D U P C 1
H75A H 0.108796 1.537526 -0.249725 0.087 Uiso 0.691(5) 1 calc R U P C 1
S6A S 0.2702(5) 1.4415(3) -0.20226(12) 0.0599(9) Uani 0.691(5) 1 d D U P C 1
C72B C 0.280(7) 1.476(5) -0.1514(16) 0.053(8) Uani 0.309(5) 1 d D U P C 2
C73B C 0.263(4) 1.441(3) -0.1906(9) 0.062(8) Uani 0.309(5) 1 d D U P C 2
H73B H 0.306188 1.383985 -0.197639 0.074 Uiso 0.309(5) 1 calc R U P C 2
C74B C 0.168(4) 1.504(3) -0.2213(11) 0.066(7) Uani 0.309(5) 1 d D U P C 2
H74B H 0.159732 1.503312 -0.252964 0.079 Uiso 0.309(5) 1 calc R U P C 2
C75B C 0.095(3) 1.563(3) -0.1969(10) 0.078(8) Uani 0.309(5) 1 d D U P C 2
H75B H 0.017299 1.600134 -0.207971 0.094 Uiso 0.309(5) 1 calc R U P C 2
S6B S 0.1592(16) 1.5650(10) -0.1432(5) 0.078(3) Uani 0.309(5) 1 d D U P C 2
C36 C 0.4180(4) 0.9180(3) 0.22641(15) 0.0441(10) Uani 1 1 d D U . . .
C37 C 0.5354(4) 0.8903(3) 0.20087(15) 0.0412(10) Uani 1 1 d D U . . .
C38A C 0.5677(14) 0.8126(8) 0.1825(6) 0.053(3) Uani 0.811(5) 1 d D U P D 1
H38A H 0.512183 0.766382 0.183304 0.064 Uiso 0.811(5) 1 calc R U P D 1
C39A C 0.6938(13) 0.8043(9) 0.1613(5) 0.062(4) Uani 0.811(5) 1 d D U P D 1
H39A H 0.731702 0.752065 0.148020 0.074 Uiso 0.811(5) 1 calc R U P D 1
C40A C 0.7507(12) 0.8827(10) 0.1631(6) 0.067(4) Uani 0.811(5) 1 d D U P D 1
H40A H 0.833306 0.891473 0.150880 0.080 Uiso 0.811(5) 1 calc R U P D 1
S2A S 0.6541(2) 0.96411(15) 0.19019(10) 0.0601(7) Uani 0.811(5) 1 d D U P D 1
C38B C 0.639(3) 0.934(2) 0.1928(16) 0.055(7) Uani 0.189(5) 1 d D U P D 2
H38B H 0.655116 0.985340 0.207109 0.066 Uiso 0.189(5) 1 calc R U P D 2
C39B C 0.726(5) 0.894(4) 0.159(2) 0.050(7) Uani 0.189(5) 1 d D U P D 2
H39B H 0.796248 0.921368 0.145237 0.060 Uiso 0.189(5) 1 calc R U P D 2
C40B C 0.689(5) 0.811(3) 0.1516(18) 0.039(6) Uani 0.189(5) 1 d D U P D 2
H40B H 0.735110 0.771522 0.132387 0.046 Uiso 0.189(5) 1 calc R U P D 2
S2B S 0.5503(18) 0.7869(9) 0.1811(7) 0.052(3) Uani 0.189(5) 1 d D U P D 2
C16 C 0.7403(4) 0.4098(3) 0.46269(13) 0.0362(9) Uani 1 1 d . . . . .
C17 C 0.7705(5) 0.4789(3) 0.49290(16) 0.0494(12) Uani 1 1 d . . . . .
C18A C 0.868(2) 0.4575(14) 0.5254(7) 0.094(6) Uani 0.837(6) 1 d D U P E 1
H18A H 0.924725 0.401046 0.530646 0.112 Uiso 0.837(6) 1 calc R U P E 1
C19A C 0.8680(9) 0.5394(8) 0.5511(4) 0.096(3) Uani 0.837(6) 1 d D U P E 1
H19A H 0.928025 0.542118 0.574331 0.115 Uiso 0.837(6) 1 calc R U P E 1
C20A C 0.7739(11) 0.6066(8) 0.5372(4) 0.100(3) Uani 0.837(6) 1 d D U P E 1
H20A H 0.760548 0.663182 0.549595 0.120 Uiso 0.837(6) 1 calc R U P E 1
S1A S 0.6768(3) 0.58339(17) 0.49450(9) 0.0905(10) Uani 0.837(6) 1 d D U P E 1
C18B C 0.718(4) 0.594(3) 0.4814(12) 0.057(9) Uani 0.163(6) 1 d D U P E 2
H18B H 0.694810 0.631859 0.453342 0.069 Uiso 0.163(6) 1 calc R U P E 2
C19B C 0.718(4) 0.618(3) 0.5296(13) 0.065(8) Uani 0.163(6) 1 d D U P E 2
H19B H 0.655094 0.661918 0.541399 0.079 Uiso 0.163(6) 1 calc R U P E 2
C20B C 0.818(5) 0.570(3) 0.5526(16) 0.065(9) Uani 0.163(6) 1 d D U P E 2
H20B H 0.852950 0.589211 0.578334 0.078 Uiso 0.163(6) 1 calc R U P E 2
S1B S 0.880(3) 0.4679(17) 0.5322(10) 0.078(5) Uani 0.163(6) 1 d D U P E 2
OW1 O 0.1050(8) 1.5249(5) -0.0277(3) 0.203(3) 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
N1 C15 1.343(5) . ?
N1 C11 1.351(5) . ?
N1 U1 2.597(3) . ?
N2 C10 1.344(4) . ?
N2 C6 1.346(4) . ?
N2 U1 2.634(3) . ?
N3 C1 1.329(5) . ?
N3 C5 1.350(5) . ?
N3 U1 2.581(3) . ?
C1 C2 1.388(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.479(5) . ?
C6 C7 1.387(5) . ?
C7 C8 1.370(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.481(5) . ?
C11 C12 1.382(5) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N4 C21 1.336(5) . ?
N4 C25 1.342(5) . ?
N4 U2 2.613(3) . ?
N5 C26 1.347(5) . ?
N5 C30 1.350(5) . ?
N5 U2 2.605(3) . ?
N6 C35 1.334(5) . ?
N6 C31 1.343(5) . ?
N6 U2 2.571(3) . ?
C21 C22 1.380(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.347(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.476(5) . ?
C26 C27 1.387(5) . ?
C27 C28 1.362(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.476(5) . ?
C31 C32 1.387(6) . ?
C32 C33 1.372(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
N7 C55 1.329(6) . ?
N7 C51 1.341(7) . ?
N7 Eu1 2.580(4) . ?
N8 C60 1.327(6) . ?
N8 C56 1.363(6) . ?
N8 Eu1 2.628(3) . ?
N9 C65 1.330(6) . ?
N9 C61 1.356(5) . ?
N9 Eu1 2.617(3) . ?
C41 O13 1.254(5) . ?
C41 O12 1.272(5) . ?
C41 C42 1.473(6) . ?
C41 U3 2.846(4) . ?
C42 C43 1.367(6) . ?
C42 S3 1.708(5) . ?
C43 C44 1.389(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.336(9) . ?
C44 H44 0.9300 . ?
C45 S3 1.701(7) . ?
C45 H45 0.9300 . ?
C51 C52 1.387(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.357(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.397(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.472(7) . ?
C56 C57 1.380(7) . ?
C57 C58 1.358(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.377(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.394(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.493(7) . ?
C61 C62 1.377(6) . ?
C62 C63 1.374(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.356(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.377(6) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 O16 1.260(5) . ?
C66 O17 1.269(5) . ?
C66 C67 1.482(6) . ?
C66 Eu1 2.836(4) . ?
C67 C68 1.409(6) . ?
C67 S5 1.693(5) . ?
C68 C69 1.439(7) . ?
C68 H18 0.9300 . ?
C69 C70 1.328(7) . ?
C69 H19 0.9300 . ?
C70 S5 1.685(5) . ?
C70 H20 0.9300 . ?
O1 U1 1.770(3) . ?
O2 U1 1.784(2) . ?
O3 C16 1.255(5) . ?
O3 U1 2.406(3) . ?
O4 C16 1.248(5) . ?
O4 U2 2.424(3) . ?
O5 U1 2.095(2) . ?
O5 U2 2.121(2) . ?
O6 U2 1.777(3) . ?
O7 U2 1.774(3) . ?
O8 U3 1.754(3) . ?
O9 U3 1.765(3) . ?
O10 C36 1.272(5) . ?
O10 U3 2.450(3) . ?
O11 C36 1.272(5) . ?
O11 U3 2.460(3) . ?
O12 U3 2.486(3) . ?
O13 U3 2.480(3) . ?
O14 C46 1.267(5) . ?
O14 U3 2.480(3) . ?
O15 C46 1.257(5) . ?
O15 U3 2.450(3) . ?
O16 Eu1 2.492(3) . ?
O17 Eu1 2.494(3) . ?
O18 C71 1.266(5) . ?
O18 Eu1 2.498(3) . ?
O19 C71 1.252(5) . ?
O19 Eu1 2.496(3) . ?
O20 C76 1.242(5) . ?
O20 Eu1 2.361(3) . ?
O21 C76 1.241(4) 2_685 ?
O21 Eu1 2.321(3) . ?
Eu1 C71 2.854(4) . ?
U1 U2 3.9834(2) . ?
U3 C36 2.831(4) . ?
U3 C46 2.837(4) . ?
C46 C47 1.464(6) . ?
C47 C48A 1.386(14) . ?
C47 C48B 1.423(19) . ?
C47 S4B 1.626(12) . ?
C47 S4A 1.681(4) . ?
C48A C49A 1.415(16) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.341(8) . ?
C49A H49A 0.9300 . ?
C50A S4A 1.726(9) . ?
C50A H50A 0.9300 . ?
C48B C49B 1.45(2) . ?
C48B H48B 0.9300 . ?
C49B C50B 1.341(18) . ?
C49B H49B 0.9300 . ?
C50B S4B 1.72(2) . ?
C50B H50B 0.9300 . ?
C76 C77A 1.499(9) . ?
C76 C77B 1.503(12) . ?
C77A C78A 1.32(3) . ?
C77A S7A 1.73(2) . ?
C78A C79A 1.40(2) . ?
C78A H78A 0.9300 . ?
C79A C80A 1.347(12) . ?
C79A H79A 0.9300 . ?
C80A S7A 1.723(12) . ?
C80A H80A 0.9300 . ?
C77B C78B 1.33(3) . ?
C77B S7B 1.74(3) . ?
C78B C79B 1.39(3) . ?
C78B H78B 0.9300 . ?
C79B C80B 1.343(15) . ?
C79B H79B 0.9300 . ?
C80B S7B 1.739(17) . ?
C80B H80B 0.9300 . ?
C71 C72B 1.485(14) . ?
C71 C72A 1.485(8) . ?
C72A C73A 1.33(2) . ?
C72A S6A 1.706(16) . ?
C73A C74A 1.47(2) . ?
C73A H73A 0.9300 . ?
C74A C75A 1.322(12) . ?
C74A H74A 0.9300 . ?
C75A S6A 1.693(12) . ?
C75A H75A 0.9300 . ?
C72B C73B 1.33(3) . ?
C72B S6B 1.70(3) . ?
C73B C74B 1.46(3) . ?
C73B H73B 0.9300 . ?
C74B C75B 1.331(17) . ?
C74B H74B 0.9300 . ?
C75B S6B 1.71(2) . ?
C75B H75B 0.9300 . ?
C36 C37 1.444(6) . ?
C37 C38B 1.310(18) . ?
C37 C38A 1.309(10) . ?
C37 S2B 1.660(9) . ?
C37 S2A 1.716(4) . ?
C38A C39A 1.421(14) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.347(8) . ?
C39A H39A 0.9300 . ?
C40A S2A 1.704(10) . ?
C40A H40A 0.9300 . ?
C38B C39B 1.44(2) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.352(17) . ?
C39B H39B 0.9300 . ?
C40B S2B 1.70(2) . ?
C40B H40B 0.9300 . ?
C16 C17 1.485(6) . ?
C17 C18A 1.361(18) . ?
C17 S1B 1.59(3) . ?
C17 C18B 1.66(4) . ?
C17 S1A 1.679(5) . ?
C18A C19A 1.486(18) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.296(12) . ?
C19A H19A 0.9300 . ?
C20A S1A 1.704(9) . ?
C20A H20A 0.9300 . ?
C18B C19B 1.50(3) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.30(2) . ?
C19B H19B 0.9300 . ?
C20B S1B 1.70(2) . ?
C20B H20B 0.9300 . ?

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
C15 N1 C11 117.9(3) . . ?
C15 N1 U1 119.7(3) . . ?
C11 N1 U1 122.5(2) . . ?
C10 N2 C6 119.1(3) . . ?
C10 N2 U1 119.8(2) . . ?
C6 N2 U1 119.4(2) . . ?
C1 N3 C5 118.5(3) . . ?
C1 N3 U1 119.3(3) . . ?
C5 N3 U1 122.1(2) . . ?
N3 C1 C2 123.5(4) . . ?
N3 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N3 C5 C4 121.1(4) . . ?
N3 C5 C6 116.7(3) . . ?
C4 C5 C6 122.2(4) . . ?
N2 C6 C7 121.0(4) . . ?
N2 C6 C5 117.4(3) . . ?
C7 C6 C5 121.6(3) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 121.6(3) . . ?
N2 C10 C11 117.3(3) . . ?
C9 C10 C11 121.0(3) . . ?
N1 C11 C12 121.4(4) . . ?
N1 C11 C10 116.0(3) . . ?
C12 C11 C10 122.5(3) . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N1 C15 C14 122.9(4) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C21 N4 C25 118.0(3) . . ?
C21 N4 U2 120.3(3) . . ?
C25 N4 U2 121.6(3) . . ?
C26 N5 C30 118.7(3) . . ?
C26 N5 U2 121.5(2) . . ?
C30 N5 U2 119.8(2) . . ?
C35 N6 C31 118.7(3) . . ?
C35 N6 U2 120.1(3) . . ?
C31 N6 U2 121.2(3) . . ?
N4 C21 C22 123.6(4) . . ?
N4 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C23 C22 C21 118.4(5) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N4 C25 C24 120.4(4) . . ?
N4 C25 C26 117.0(3) . . ?
C24 C25 C26 122.6(4) . . ?
N5 C26 C27 121.8(4) . . ?
N5 C26 C25 117.4(3) . . ?
C27 C26 C25 120.8(4) . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N5 C30 C29 121.4(4) . . ?
N5 C30 C31 117.5(3) . . ?
C29 C30 C31 121.0(4) . . ?
N6 C31 C32 120.7(4) . . ?
N6 C31 C30 117.9(3) . . ?
C32 C31 C30 121.5(4) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.0(5) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
N6 C35 C34 123.1(4) . . ?
N6 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C55 N7 C51 118.9(5) . . ?
C55 N7 Eu1 121.9(4) . . ?
C51 N7 Eu1 119.1(4) . . ?
C60 N8 C56 118.7(4) . . ?
C60 N8 Eu1 120.7(3) . . ?
C56 N8 Eu1 119.2(3) . . ?
C65 N9 C61 117.2(4) . . ?
C65 N9 Eu1 120.9(3) . . ?
C61 N9 Eu1 120.6(3) . . ?
O13 C41 O12 121.1(4) . . ?
O13 C41 C42 119.1(4) . . ?
O12 C41 C42 119.8(4) . . ?
O13 C41 U3 60.4(2) . . ?
O12 C41 U3 60.8(2) . . ?
C42 C41 U3 174.2(3) . . ?
C43 C42 C41 128.2(4) . . ?
C43 C42 S3 111.1(3) . . ?
C41 C42 S3 120.6(4) . . ?
C42 C43 C44 112.5(5) . . ?
C42 C43 H43 123.7 . . ?
C44 C43 H43 123.7 . . ?
C45 C44 C43 112.7(6) . . ?
C45 C44 H44 123.6 . . ?
C43 C44 H44 123.6 . . ?
C44 C45 S3 112.6(4) . . ?
C44 C45 H45 123.7 . . ?
S3 C45 H45 123.7 . . ?
N7 C51 C52 123.3(6) . . ?
N7 C51 H51 118.4 . . ?
C52 C51 H51 118.4 . . ?
C53 C52 C51 117.2(7) . . ?
C53 C52 H52 121.4 . . ?
C51 C52 H52 121.4 . . ?
C52 C53 C54 120.7(7) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 119.0(7) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
N7 C55 C54 120.9(6) . . ?
N7 C55 C56 117.9(4) . . ?
C54 C55 C56 121.1(6) . . ?
N8 C56 C57 120.6(5) . . ?
N8 C56 C55 115.6(4) . . ?
C57 C56 C55 123.7(5) . . ?
C58 C57 C56 120.2(6) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 119.7(6) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C60 117.9(6) . . ?
C58 C59 H59 121.0 . . ?
C60 C59 H59 121.0 . . ?
N8 C60 C59 122.7(5) . . ?
N8 C60 C61 117.3(4) . . ?
C59 C60 C61 120.0(5) . . ?
N9 C61 C62 121.9(5) . . ?
N9 C61 C60 115.4(4) . . ?
C62 C61 C60 122.7(5) . . ?
C63 C62 C61 119.4(5) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C64 C63 C62 118.7(5) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C63 C64 C65 119.5(5) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
N9 C65 C64 123.0(5) . . ?
N9 C65 H65 118.5 . . ?
C64 C65 H65 118.5 . . ?
O16 C66 O17 122.8(4) . . ?
O16 C66 C67 118.1(4) . . ?
O17 C66 C67 119.1(4) . . ?
O16 C66 Eu1 61.4(2) . . ?
O17 C66 Eu1 61.5(2) . . ?
C67 C66 Eu1 175.9(3) . . ?
C68 C67 C66 128.9(4) . . ?
C68 C67 S5 112.6(3) . . ?
C66 C67 S5 118.5(3) . . ?
C67 C68 C69 108.0(4) . . ?
C67 C68 H18 126.0 . . ?
C69 C68 H18 126.0 . . ?
C70 C69 C68 114.7(5) . . ?
C70 C69 H19 122.6 . . ?
C68 C69 H19 122.6 . . ?
C69 C70 S5 112.5(4) . . ?
C69 C70 H20 123.8 . . ?
S5 C70 H20 123.8 . . ?
C16 O3 U1 125.8(2) . . ?
C16 O4 U2 133.2(3) . . ?
U1 O5 U2 141.76(13) . . ?
C36 O10 U3 93.6(3) . . ?
C36 O11 U3 93.2(3) . . ?
C41 O12 U3 92.7(2) . . ?
C41 O13 U3 93.5(2) . . ?
C46 O14 U3 92.7(2) . . ?
C46 O15 U3 94.3(2) . . ?
C66 O16 Eu1 92.3(3) . . ?
C66 O17 Eu1 91.9(3) . . ?
C71 O18 Eu1 92.7(3) . . ?
C71 O19 Eu1 93.2(2) . . ?
C76 O20 Eu1 139.0(3) . . ?
C76 O21 Eu1 174.9(3) 2_685 . ?
C45 S3 C42 91.0(3) . . ?
C70 S5 C67 92.2(3) . . ?
O21 Eu1 O20 91.78(10) . . ?
O21 Eu1 O16 79.98(10) . . ?
O20 Eu1 O16 130.82(11) . . ?
O21 Eu1 O17 78.06(11) . . ?
O20 Eu1 O17 77.92(11) . . ?
O16 Eu1 O17 52.90(10) . . ?
O21 Eu1 O19 130.11(10) . . ?
O20 Eu1 O19 82.84(10) . . ?
O16 Eu1 O19 137.85(10) . . ?
O17 Eu1 O19 146.47(10) . . ?
O21 Eu1 O18 78.38(10) . . ?
O20 Eu1 O18 74.74(11) . . ?
O16 Eu1 O18 146.89(10) . . ?
O17 Eu1 O18 143.02(11) . . ?
O19 Eu1 O18 52.28(9) . . ?
O21 Eu1 N7 79.64(12) . . ?
O20 Eu1 N7 147.84(13) . . ?
O16 Eu1 N7 78.50(12) . . ?
O17 Eu1 N7 129.10(11) . . ?
O19 Eu1 N7 79.51(11) . . ?
O18 Eu1 N7 73.18(13) . . ?
O21 Eu1 N9 148.19(11) . . ?
O20 Eu1 N9 77.23(11) . . ?
O16 Eu1 N9 84.90(10) . . ?
O17 Eu1 N9 70.51(11) . . ?
O19 Eu1 N9 78.65(10) . . ?
O18 Eu1 N9 125.45(10) . . ?
N7 Eu1 N9 124.50(13) . . ?
O21 Eu1 N8 133.01(10) . . ?
O20 Eu1 N8 135.08(10) . . ?
O16 Eu1 N8 66.98(10) . . ?
O17 Eu1 N8 104.57(11) . . ?
O19 Eu1 N8 70.99(10) . . ?
O18 Eu1 N8 112.36(11) . . ?
N7 Eu1 N8 62.21(13) . . ?
N9 Eu1 N8 62.51(12) . . ?
O21 Eu1 C66 77.04(11) . . ?
O20 Eu1 C66 104.49(13) . . ?
O16 Eu1 C66 26.35(11) . . ?
O17 Eu1 C66 26.57(11) . . ?
O19 Eu1 C66 152.24(11) . . ?
O18 Eu1 C66 155.37(11) . . ?
N7 Eu1 C66 103.64(14) . . ?
N9 Eu1 C66 77.04(11) . . ?
N8 Eu1 C66 85.93(12) . . ?
O21 Eu1 C71 104.44(12) . . ?
O20 Eu1 C71 77.54(12) . . ?
O16 Eu1 C71 151.55(11) . . ?
O17 Eu1 C71 155.39(11) . . ?
O19 Eu1 C71 25.98(10) . . ?
O18 Eu1 C71 26.30(11) . . ?
N7 Eu1 C71 74.81(12) . . ?
N9 Eu1 C71 102.18(12) . . ?
N8 Eu1 C71 91.63(12) . . ?
C66 Eu1 C71 177.53(14) . . ?
O1 U1 O2 173.90(12) . . ?
O1 U1 O5 90.41(12) . . ?
O2 U1 O5 95.60(11) . . ?
O1 U1 O3 96.79(11) . . ?
O2 U1 O3 85.18(10) . . ?
O5 U1 O3 81.78(9) . . ?
O1 U1 N3 91.88(12) . . ?
O2 U1 N3 88.06(10) . . ?
O5 U1 N3 80.41(10) . . ?
O3 U1 N3 160.22(9) . . ?
O1 U1 N1 81.49(12) . . ?
O2 U1 N1 93.47(11) . . ?
O5 U1 N1 154.42(10) . . ?
O3 U1 N1 75.20(10) . . ?
N3 U1 N1 123.83(10) . . ?
O1 U1 N2 92.54(11) . . ?
O2 U1 N2 82.01(10) . . ?
O5 U1 N2 142.99(10) . . ?
O3 U1 N2 134.25(9) . . ?
N3 U1 N2 62.63(9) . . ?
N1 U1 N2 62.07(10) . . ?
O1 U1 U2 104.54(9) . . ?
O2 U1 U2 81.56(8) . . ?
O5 U1 U2 19.24(7) . . ?
O3 U1 U2 67.61(6) . . ?
N3 U1 U2 93.03(7) . . ?
N1 U1 U2 142.75(7) . . ?
N2 U1 U2 150.97(6) . . ?
O7 U2 O6 174.07(13) . . ?
O7 U2 O5 89.10(12) . . ?
O6 U2 O5 96.58(12) . . ?
O7 U2 O4 99.31(12) . . ?
O6 U2 O4 83.33(12) . . ?
O5 U2 O4 81.16(9) . . ?
O7 U2 N6 95.73(12) . . ?
O6 U2 N6 83.72(11) . . ?
O5 U2 N6 78.85(10) . . ?
O4 U2 N6 154.70(10) . . ?
O7 U2 N5 88.27(11) . . ?
O6 U2 N5 86.20(11) . . ?
O5 U2 N5 141.84(10) . . ?
O4 U2 N5 136.75(9) . . ?
N6 U2 N5 63.58(10) . . ?
O7 U2 N4 85.20(12) . . ?
O6 U2 N4 90.33(12) . . ?
O5 U2 N4 154.92(10) . . ?
O4 U2 N4 75.73(10) . . ?
N6 U2 N4 125.99(10) . . ?
N5 U2 N4 62.47(10) . . ?
O7 U2 U1 87.36(9) . . ?
O6 U2 U1 98.57(9) . . ?
O5 U2 U1 19.00(7) . . ?
O4 U2 U1 62.88(6) . . ?
N6 U2 U1 97.85(7) . . ?
N5 U2 U1 160.37(7) . . ?
N4 U2 U1 136.03(7) . . ?
O8 U3 O9 179.44(15) . . ?
O8 U3 O15 88.72(13) . . ?
O9 U3 O15 91.37(12) . . ?
O8 U3 O10 89.90(13) . . ?
O9 U3 O10 89.63(12) . . ?
O15 U3 O10 67.75(10) . . ?
O8 U3 O11 88.13(13) . . ?
O9 U3 O11 91.35(12) . . ?
O15 U3 O11 120.82(10) . . ?
O10 U3 O11 53.16(10) . . ?
O8 U3 O13 87.92(13) . . ?
O9 U3 O13 92.52(12) . . ?
O15 U3 O13 119.46(10) . . ?
O10 U3 O13 172.39(10) . . ?
O11 U3 O13 119.45(10) . . ?
O8 U3 O14 94.54(13) . . ?
O9 U3 O14 85.96(12) . . ?
O15 U3 O14 52.70(9) . . ?
O10 U3 O14 120.08(10) . . ?
O11 U3 O14 172.82(10) . . ?
O13 U3 O14 67.39(9) . . ?
O8 U3 O12 91.76(13) . . ?
O9 U3 O12 88.22(12) . . ?
O15 U3 O12 171.97(10) . . ?
O10 U3 O12 120.26(10) . . ?
O11 U3 O12 67.21(10) . . ?
O13 U3 O12 52.57(9) . . ?
O14 U3 O12 119.28(9) . . ?
O8 U3 C36 87.15(14) . . ?
O9 U3 C36 92.29(13) . . ?
O15 U3 C36 94.18(11) . . ?
O10 U3 C36 26.63(10) . . ?
O11 U3 C36 26.64(10) . . ?
O13 U3 C36 145.86(11) . . ?
O14 U3 C36 146.70(11) . . ?
O12 U3 C36 93.85(11) . . ?
O8 U3 C46 91.54(13) . . ?
O9 U3 C46 88.79(12) . . ?
O15 U3 C46 26.21(10) . . ?
O10 U3 C46 93.81(11) . . ?
O11 U3 C46 146.97(11) . . ?
O13 U3 C46 93.53(11) . . ?
O14 U3 C46 26.49(10) . . ?
O12 U3 C46 145.76(11) . . ?
C36 U3 C46 120.34(13) . . ?
O8 U3 C41 90.88(13) . . ?
O9 U3 C41 89.35(12) . . ?
O15 U3 C41 145.49(11) . . ?
O10 U3 C41 146.76(11) . . ?
O11 U3 C41 93.65(11) . . ?
O13 U3 C41 26.10(10) . . ?
O14 U3 C41 92.97(11) . . ?
O12 U3 C41 26.51(10) . . ?
C36 U3 C41 120.28(13) . . ?
C46 U3 C41 119.37(13) . . ?
O15 C46 O14 120.3(4) . . ?
O15 C46 C47 119.4(4) . . ?
O14 C46 C47 120.3(4) . . ?
O15 C46 U3 59.4(2) . . ?
O14 C46 U3 60.8(2) . . ?
C47 C46 U3 178.6(3) . . ?
C48A C47 C46 127.7(8) . . ?
C48B C47 C46 121.2(11) . . ?
C48B C47 S4B 113.6(10) . . ?
C46 C47 S4B 123.9(6) . . ?
C48A C47 S4A 111.8(7) . . ?
C46 C47 S4A 120.5(3) . . ?
C47 C48A C49A 112.3(12) . . ?
C47 C48A H48A 123.8 . . ?
C49A C48A H48A 123.8 . . ?
C50A C49A C48A 111.6(10) . . ?
C50A C49A H49A 124.2 . . ?
C48A C49A H49A 124.2 . . ?
C49A C50A S4A 112.6(8) . . ?
C49A C50A H50A 123.7 . . ?
S4A C50A H50A 123.7 . . ?
C47 S4A C50A 91.4(4) . . ?
C47 C48B C49B 105.5(19) . . ?
C47 C48B H48B 127.2 . . ?
C49B C48B H48B 127.2 . . ?
C50B C49B C48B 110(2) . . ?
C50B C49B H49B 124.9 . . ?
C48B C49B H49B 124.9 . . ?
C49B C50B S4B 112(2) . . ?
C49B C50B H50B 123.9 . . ?
S4B C50B H50B 123.9 . . ?
C47 S4B C50B 90.7(12) . . ?
O21 C76 O20 125.3(4) 2_685 . ?
O21 C76 C77A 116.5(10) 2_685 . ?
O20 C76 C77A 117.8(10) . . ?
O21 C76 C77B 118.5(16) 2_685 . ?
O20 C76 C77B 115.9(15) . . ?
C78A C77A C76 130(2) . . ?
C78A C77A S7A 109.5(11) . . ?
C76 C77A S7A 118.9(14) . . ?
C77A C78A C79A 116(2) . . ?
C77A C78A H78A 121.8 . . ?
C79A C78A H78A 121.8 . . ?
C80A C79A C78A 109.8(19) . . ?
C80A C79A H79A 125.1 . . ?
C78A C79A H79A 125.1 . . ?
C79A C80A S7A 112.8(15) . . ?
C79A C80A H80A 123.6 . . ?
S7A C80A H80A 123.6 . . ?
C77A S7A C80A 90.2(9) . . ?
C78B C77B C76 127(3) . . ?
C78B C77B S7B 109.5(14) . . ?
C76 C77B S7B 117(2) . . ?
C77B C78B C79B 115(3) . . ?
C77B C78B H78B 122.6 . . ?
C79B C78B H78B 122.5 . . ?
C80B C79B C78B 111(2) . . ?
C80B C79B H79B 124.7 . . ?
C78B C79B H79B 124.7 . . ?
C79B C80B S7B 113(2) . . ?
C79B C80B H80B 123.7 . . ?
S7B C80B H80B 123.7 . . ?
C77B S7B C80B 89.1(13) . . ?
O19 C71 O18 121.8(4) . . ?
O19 C71 C72B 118.0(17) . . ?
O18 C71 C72B 120.2(16) . . ?
O19 C71 C72A 121.8(9) . . ?
O18 C71 C72A 116.4(9) . . ?
O19 C71 Eu1 60.8(2) . . ?
O18 C71 Eu1 61.0(2) . . ?
C72B C71 Eu1 178(4) . . ?
C72A C71 Eu1 177.3(8) . . ?
C73A C72A C71 126.2(15) . . ?
C73A C72A S6A 112.4(10) . . ?
C71 C72A S6A 121.4(11) . . ?
C72A C73A C74A 111.3(17) . . ?
C72A C73A H73A 124.3 . . ?
C74A C73A H73A 124.3 . . ?
C75A C74A C73A 111.6(15) . . ?
C75A C74A H74A 124.2 . . ?
C73A C74A H74A 124.2 . . ?
C74A C75A S6A 112.8(13) . . ?
C74A C75A H75A 123.6 . . ?
S6A C75A H75A 123.6 . . ?
C75A S6A C72A 91.7(8) . . ?
C73B C72B C71 126(3) . . ?
C73B C72B S6B 111.9(18) . . ?
C71 C72B S6B 121(2) . . ?
C72B C73B C74B 112(2) . . ?
C72B C73B H73B 124.1 . . ?
C74B C73B H73B 124.1 . . ?
C75B C74B C73B 109(3) . . ?
C75B C74B H74B 125.3 . . ?
C73B C74B H74B 125.3 . . ?
C74B C75B S6B 113(2) . . ?
C74B C75B H75B 123.5 . . ?
S6B C75B H75B 123.5 . . ?
C72B S6B C75B 90.8(14) . . ?
O11 C36 O10 119.5(4) . . ?
O11 C36 C37 120.5(4) . . ?
O10 C36 C37 120.0(4) . . ?
O11 C36 U3 60.2(2) . . ?
O10 C36 U3 59.7(2) . . ?
C37 C36 U3 173.3(3) . . ?
C38B C37 C36 128.4(13) . . ?
C38A C37 C36 128.5(7) . . ?
C38B C37 S2B 113.2(12) . . ?
C36 C37 S2B 118.2(6) . . ?
C38A C37 S2A 110.9(6) . . ?
C36 C37 S2A 120.6(3) . . ?
C37 C38A C39A 115.0(9) . . ?
C37 C38A H38A 122.5 . . ?
C39A C38A H38A 122.5 . . ?
C40A C39A C38A 110.3(9) . . ?
C40A C39A H39A 124.8 . . ?
C38A C39A H39A 124.8 . . ?
C39A C40A S2A 112.4(8) . . ?
C39A C40A H40A 123.8 . . ?
S2A C40A H40A 123.8 . . ?
C40A S2A C37 91.2(4) . . ?
C37 C38B C39B 112.2(19) . . ?
C37 C38B H38B 123.9 . . ?
C39B C38B H38B 123.9 . . ?
C40B C39B C38B 110(2) . . ?
C40B C39B H39B 125.1 . . ?
C38B C39B H39B 125.1 . . ?
C39B C40B S2B 112(2) . . ?
C39B C40B H40B 124.0 . . ?
S2B C40B H40B 124.0 . . ?
C37 S2B C40B 91.1(13) . . ?
O4 C16 O3 125.9(4) . . ?
O4 C16 C17 117.6(4) . . ?
O3 C16 C17 116.6(4) . . ?
C18A C17 C16 122.0(9) . . ?
C16 C17 S1B 129.6(10) . . ?
C16 C17 C18B 122.8(13) . . ?
S1B C17 C18B 106.0(15) . . ?
C18A C17 S1A 114.5(9) . . ?
C16 C17 S1A 123.0(4) . . ?
C17 C18A C19A 108.6(14) . . ?
C17 C18A H18A 125.7 . . ?
C19A C18A H18A 125.7 . . ?
C20A C19A C18A 111.6(11) . . ?
C20A C19A H19A 124.2 . . ?
C18A C19A H19A 124.2 . . ?
C19A C20A S1A 114.8(8) . . ?
C19A C20A H20A 122.6 . . ?
S1A C20A H20A 122.6 . . ?
C17 S1A C20A 90.3(4) . . ?
C19B C18B C17 99(2) . . ?
C19B C18B H18B 130.5 . . ?
C17 C18B H18B 130.5 . . ?
C20B C19B C18B 110(3) . . ?
C20B C19B H19B 125.1 . . ?
C18B C19B H19B 125.1 . . ?
C19B C20B S1B 115(2) . . ?
C19B C20B H20B 122.5 . . ?
S1B C20B H20B 122.5 . . ?
C17 S1B C20B 94.2(16) . . ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_compound9
_database_code_depnum_ccdc_archive 'CCDC 1843704'
_audit_update_record             
;
2018-05-16 deposited with the CCDC.
2018-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H108 Er2 N18 O44 S14 U6'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Orange
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         5198.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'

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

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

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

_cell_length_a                   10.2447(3)
_cell_length_b                   14.4393(5)
_cell_length_c                   28.9870(9)
_cell_angle_alpha                82.023(2)
_cell_angle_beta                 89.2230(10)
_cell_angle_gamma                82.245(2)
_cell_volume                     4207.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.5
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_F_000             2458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.231
_exptl_absorpt_coefficient_mu    6.995
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5470
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focused sealed tube'
_diffrn_source_type              Siemens
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60959
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.419
_diffrn_reflns_theta_max         29.640
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23075
_reflns_number_gt                18483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'Superflip (Palatinus L., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+1.6334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23075
_refine_ls_number_parameters     1293
_refine_ls_number_restraints     674
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0499
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U2 U 0.08105(2) 0.89150(2) 0.36322(2) 0.02941(3) Uani 1 1 d . . . . .
U1 U 0.26247(2) 0.68150(2) 0.45316(2) 0.02541(3) Uani 1 1 d . . . . .
U3 U 0.67493(2) 0.48021(2) 0.26472(2) 0.03225(3) Uani 1 1 d . . . . .
Er1 Er -0.05480(2) 1.15293(2) 0.04159(2) 0.03294(4) Uani 1 1 d . . . . .
S5 S -0.29274(13) 1.40165(8) -0.09173(5) 0.0782(4) Uani 1 1 d . . . . .
S3 S 0.40909(15) 0.18103(8) 0.29461(6) 0.0894(4) Uani 1 1 d . . . . .
O9 O 0.6193(3) 0.52300(19) 0.20769(8) 0.0569(7) Uani 1 1 d . . . . .
O6 O 0.2208(2) 0.94686(15) 0.34404(8) 0.0431(6) Uani 1 1 d . . . . .
O8 O 0.7328(2) 0.43630(16) 0.32175(8) 0.0446(6) Uani 1 1 d . . . . .
O7 O -0.0680(2) 0.84571(17) 0.37860(8) 0.0468(6) Uani 1 1 d . . . . .
O1 O 0.4104(2) 0.64329(15) 0.42447(8) 0.0420(5) Uani 1 1 d . . . . .
N4 N 0.1212(3) 0.81231(18) 0.28922(9) 0.0335(6) Uani 1 1 d . . . . .
N5 N -0.0355(2) 0.98086(17) 0.28757(8) 0.0302(5) Uani 1 1 d . . . . .
N6 N -0.0554(3) 1.05643(18) 0.36834(9) 0.0400(7) Uani 1 1 d . . . . .
C21 C 0.2066(3) 0.7332(2) 0.28964(12) 0.0415(8) Uani 1 1 d . . . . .
H1 H 0.2497 0.7077 0.3175 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2343(4) 0.6874(3) 0.25140(14) 0.0552(10) Uani 1 1 d . . . . .
H2 H 0.2946 0.6328 0.2531 0.066 Uiso 1 1 calc R U . . .
C23 C 0.1701(5) 0.7251(3) 0.21079(15) 0.0689(13) Uani 1 1 d . . . . .
H3 H 0.1848 0.6952 0.1844 0.083 Uiso 1 1 calc R U . . .
C24 C 0.0841(4) 0.8068(3) 0.20885(13) 0.0549(10) Uani 1 1 d . . . . .
H4 H 0.0410 0.8330 0.1811 0.066 Uiso 1 1 calc R U . . .
C25 C 0.0616(3) 0.8504(2) 0.24850(11) 0.0362(7) Uani 1 1 d . . . . .
C26 C -0.0228(3) 0.9426(2) 0.24756(11) 0.0348(7) Uani 1 1 d . . . . .
C27 C -0.0827(4) 0.9884(3) 0.20660(12) 0.0482(9) Uani 1 1 d . . . . .
H7 H -0.0753 0.9602 0.1796 0.058 Uiso 1 1 calc R U . . .
C28 C -0.1534(4) 1.0764(3) 0.20655(13) 0.0571(11) Uani 1 1 d . . . . .
H8 H -0.1925 1.1086 0.1791 0.068 Uiso 1 1 calc R U . . .
C29 C -0.1665(4) 1.1167(3) 0.24651(13) 0.0502(9) Uani 1 1 d . . . . .
H9 H -0.2142 1.1762 0.2467 0.060 Uiso 1 1 calc R U . . .
C30 C -0.1071(3) 1.0668(2) 0.28678(11) 0.0340(7) Uani 1 1 d . . . . .
C31 C -0.1219(3) 1.1065(2) 0.33155(11) 0.0353(7) Uani 1 1 d . . . . .
C32 C -0.2002(4) 1.1911(2) 0.33525(14) 0.0515(10) Uani 1 1 d . . . . .
H12 H -0.2461 1.2248 0.3095 0.062 Uiso 1 1 calc R U . . .
C33 C -0.2093(4) 1.2249(3) 0.37752(15) 0.0563(11) Uani 1 1 d . . . . .
H13 H -0.2611 1.2818 0.3804 0.068 Uiso 1 1 calc R U . . .
C34 C -0.1424(4) 1.1747(3) 0.41478(14) 0.0569(11) Uani 1 1 d . . . . .
H14 H -0.1467 1.1964 0.4436 0.068 Uiso 1 1 calc R U . . .
C35 C -0.0674(4) 1.0902(3) 0.40885(13) 0.0551(10) Uani 1 1 d . . . . .
H15 H -0.0229 1.0550 0.4346 0.066 Uiso 1 1 calc R U . . .
N3 N 0.4174(3) 0.64631(19) 0.52531(10) 0.0382(6) Uani 1 1 d . . . . .
N2 N 0.2653(2) 0.51781(16) 0.50618(8) 0.0268(5) Uani 1 1 d . . . . .
N1 N 0.1413(2) 0.55650(18) 0.42246(9) 0.0326(6) Uani 1 1 d . . . . .
C15 C 0.5069(4) 0.7039(3) 0.53030(14) 0.0510(10) Uani 1 1 d . . . . .
H21 H 0.5122 0.7550 0.5073 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5913(4) 0.6910(3) 0.56795(14) 0.0516(10) Uani 1 1 d . . . . .
H22 H 0.6510 0.7332 0.5705 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5861(4) 0.6156(3) 0.60129(13) 0.0476(9) Uani 1 1 d . . . . .
H23 H 0.6418 0.6057 0.6271 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4970(3) 0.5539(2) 0.59646(11) 0.0388(8) Uani 1 1 d . . . . .
H24 H 0.4920 0.5021 0.6191 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4150(3) 0.5695(2) 0.55777(10) 0.0310(7) Uani 1 1 d . . . . .
C10 C 0.3228(3) 0.5037(2) 0.54865(10) 0.0298(6) Uani 1 1 d . . . . .
C9 C 0.3006(3) 0.4285(2) 0.58201(11) 0.0397(8) Uani 1 1 d . . . . .
H27 H 0.3412 0.4201 0.6111 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2178(3) 0.3669(2) 0.57153(12) 0.0420(8) Uani 1 1 d . . . . .
H28 H 0.2016 0.3163 0.5934 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1594(3) 0.3810(2) 0.52840(12) 0.0390(8) Uani 1 1 d . . . . .
H29 H 0.1026 0.3402 0.5208 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1856(3) 0.4565(2) 0.49602(11) 0.0300(6) Uani 1 1 d . . . . .
C5 C 0.1248(3) 0.4739(2) 0.44877(11) 0.0299(6) Uani 1 1 d . . . . .
C4 C 0.0554(3) 0.4095(2) 0.43196(13) 0.0445(8) Uani 1 1 d . . . . .
H32 H 0.0450 0.3529 0.4504 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0018(4) 0.4301(3) 0.38775(14) 0.0511(9) Uani 1 1 d . . . . .
H33 H -0.0455 0.3876 0.3762 0.061 Uiso 1 1 calc R U . . .
C2 C 0.0188(4) 0.5136(3) 0.36099(13) 0.0480(9) Uani 1 1 d . . . . .
H34 H -0.0152 0.5284 0.3309 0.058 Uiso 1 1 calc R U . . .
C1 C 0.0876(3) 0.5749(3) 0.38005(11) 0.0426(8) Uani 1 1 d . . . . .
H35 H 0.0971 0.6324 0.3623 0.051 Uiso 1 1 calc R U . . .
N7 N -0.2653(3) 1.19489(19) 0.08723(10) 0.0413(7) Uani 1 1 d . . . . .
N8 N -0.0791(3) 1.31194(19) 0.07315(9) 0.0404(7) Uani 1 1 d . . . . .
N9 N 0.1390(3) 1.2449(2) 0.03032(10) 0.0488(7) Uani 1 1 d . . . . .
O11 O 0.5450(2) 0.60915(16) 0.30063(9) 0.0484(6) Uani 1 1 d . . . . .
O2 O 0.1195(2) 0.71101(15) 0.48716(7) 0.0352(5) Uani 1 1 d . . . . .
O5 O 0.1875(2) 0.75932(14) 0.39056(7) 0.0390(5) Uani 1 1 d . . . . .
O14 O 0.8296(2) 0.36096(17) 0.23189(9) 0.0510(6) Uani 1 1 d . . . . .
O16 O -0.1404(3) 1.28539(17) -0.01544(8) 0.0484(6) Uani 1 1 d . . . . .
O3 O 0.3191(2) 0.83240(15) 0.46517(8) 0.0402(5) Uani 1 1 d . . . . .
O17 O -0.2488(3) 1.16242(18) -0.00916(9) 0.0542(7) Uani 1 1 d . . . . .
O10 O 0.7359(3) 0.63624(17) 0.27095(10) 0.0558(7) Uani 1 1 d . . . . .
O19 O 0.1396(3) 1.04579(18) 0.07199(8) 0.0542(7) Uani 1 1 d . . . . .
O4 O 0.1402(3) 0.92965(16) 0.43847(8) 0.0487(6) Uani 1 1 d . . . . .
O18 O 0.0273(2) 1.12713(16) 0.12156(8) 0.0442(6) Uani 1 1 d . . . . .
O12 O 0.4472(2) 0.44795(16) 0.28392(9) 0.0479(6) Uani 1 1 d . . . . .
O15 O 0.9020(3) 0.49410(18) 0.23988(10) 0.0568(7) Uani 1 1 d . . . . .
O13 O 0.5828(2) 0.33011(16) 0.26309(9) 0.0487(6) Uani 1 1 d . . . . .
C60 C 0.0062(4) 1.3741(3) 0.05902(13) 0.0520(10) Uani 1 1 d . . . . .
C42 C 0.3703(4) 0.3005(2) 0.28995(13) 0.0457(9) Uani 1 1 d . . . . .
C46 C 0.9179(3) 0.4148(3) 0.22521(13) 0.0444(8) Uani 1 1 d . . . . .
C41 C 0.4716(3) 0.3630(2) 0.27802(12) 0.0398(8) Uani 1 1 d . . . . .
OW1 O 0.4040(6) 0.9705(3) 0.03221(18) 0.162(2) Uani 1 1 d . . . . .
O20 O 0.0347(2) 1.10390(16) -0.02372(7) 0.0447(6) Uani 1 1 d . . . . .
O21 O -0.1266(2) 1.00921(15) 0.06318(8) 0.0449(6) Uani 1 1 d . . . . .
C76 C 0.0964(3) 1.0752(2) -0.05742(10) 0.0346(7) Uani 1 1 d . . . . .
C70 C -0.4186(5) 1.4091(3) -0.12898(18) 0.0793(15) Uani 1 1 d . . . . .
H70 H -0.4436 1.4615 -0.1510 0.095 Uiso 1 1 calc R U . . .
C66 C -0.2312(4) 1.2438(3) -0.02798(12) 0.0432(8) Uani 1 1 d . . . . .
C36 C 0.6320(4) 0.6632(2) 0.29146(12) 0.0414(8) Uani 1 1 d . . . . .
C55 C -0.2771(4) 1.2710(3) 0.11085(12) 0.0449(9) Uani 1 1 d . . . . .
C43 C 0.2399(4) 0.3251(3) 0.30021(13) 0.0512(9) Uani 1 1 d . . . . .
H43 H 0.1998 0.3870 0.2996 0.061 Uiso 1 1 calc R U . . .
C68 C -0.4239(4) 1.2616(3) -0.08756(13) 0.0493(9) Uani 1 1 d . . . . .
H68 H -0.4535 1.2035 -0.0791 0.059 Uiso 1 1 calc R U . . .
C71 C 0.1228(4) 1.0683(2) 0.11229(12) 0.0398(8) Uani 1 1 d . . . . .
C54 C -0.3694(4) 1.2811(3) 0.14544(14) 0.0610(11) Uani 1 1 d . . . . .
H54 H -0.3729 1.3316 0.1623 0.073 Uiso 1 1 calc R U . . .
C67 C -0.3191(3) 1.2921(2) -0.06670(12) 0.0419(8) Uani 1 1 d . . . . .
C69 C -0.4793(4) 1.3320(3) -0.12373(15) 0.0662(12) Uani 1 1 d . . . . .
H69 H -0.5506 1.3251 -0.1419 0.079 Uiso 1 1 calc R U . . .
C61 C 0.1294(4) 1.3350(3) 0.03787(13) 0.0556(10) Uani 1 1 d . . . . .
C51 C -0.3546(4) 1.1347(3) 0.09591(14) 0.0528(10) Uani 1 1 d . . . . .
H51 H -0.3507 1.0845 0.0788 0.063 Uiso 1 1 calc R U . . .
C56 C -0.1880(4) 1.3414(3) 0.09605(13) 0.0492(9) Uani 1 1 d . . . . .
C53 C -0.4558(4) 1.2166(4) 0.15490(16) 0.0720(14) Uani 1 1 d . . . . .
H53 H -0.5168 1.2221 0.1788 0.086 Uiso 1 1 calc R U . . .
C57 C -0.2187(5) 1.4349(3) 0.10415(16) 0.0697(13) Uani 1 1 d . . . . .
H57 H -0.2938 1.4539 0.1206 0.084 Uiso 1 1 calc R U . . .
C65 C 0.2541(4) 1.2042(4) 0.01505(15) 0.0666(12) Uani 1 1 d . . . . .
H65 H 0.2606 1.1419 0.0094 0.080 Uiso 1 1 calc R U . . .
C52 C -0.4518(4) 1.1440(3) 0.12896(16) 0.0662(12) Uani 1 1 d . . . . .
H52 H -0.5133 1.1018 0.1335 0.079 Uiso 1 1 calc R U . . .
C59 C -0.0221(6) 1.4680(3) 0.06522(17) 0.0758(14) Uani 1 1 d . . . . .
H59 H 0.0360 1.5104 0.0544 0.091 Uiso 1 1 calc R U . . .
C44 C 0.1749(6) 0.2468(4) 0.31156(19) 0.0884(17) Uani 1 1 d . . . . .
H44 H 0.0858 0.2510 0.3189 0.106 Uiso 1 1 calc R U . . .
C58 C -0.1347(6) 1.4982(3) 0.08710(19) 0.0846(16) Uani 1 1 d . . . . .
H58 H -0.1551 1.5616 0.0906 0.102 Uiso 1 1 calc R U . . .
C64 C 0.3632(5) 1.2510(5) 0.00737(19) 0.0935(18) Uani 1 1 d . . . . .
H64 H 0.4433 1.2204 -0.0017 0.112 Uiso 1 1 calc R U . . .
C62 C 0.2344(6) 1.3863(4) 0.0292(2) 0.0931(18) Uani 1 1 d . . . . .
H62 H 0.2263 1.4491 0.0341 0.112 Uiso 1 1 calc R U . . .
C45 C 0.2518(7) 0.1653(4) 0.3109(2) 0.106(2) Uani 1 1 d . . . . .
H45 H 0.2235 0.1065 0.3183 0.127 Uiso 1 1 calc R U . . .
C63 C 0.3491(7) 1.3433(5) 0.0136(2) 0.116(2) Uani 1 1 d . . . . .
H63 H 0.4192 1.3776 0.0070 0.139 Uiso 1 1 calc R U . . .
C16 C 0.2421(3) 0.9089(2) 0.46321(11) 0.0349(7) Uani 1 1 d D . . . .
C17B C 0.2743(11) 0.9753(4) 0.4943(3) 0.0458(13) Uani 0.850(5) 1 d D U P A 1
C18B C 0.3690(17) 0.9576(12) 0.5273(6) 0.087(4) Uani 0.850(5) 1 d D U P A 1
H18B H 0.4263 0.9016 0.5333 0.104 Uiso 0.850(5) 1 calc R U P A 1
C19B C 0.3695(9) 1.0373(7) 0.5524(3) 0.100(2) Uani 0.850(5) 1 d D U P A 1
H19B H 0.4304 1.0394 0.5756 0.120 Uiso 0.850(5) 1 calc R U P A 1
C20B C 0.2760(9) 1.1062(6) 0.5390(3) 0.102(3) Uani 0.850(5) 1 d D U P A 1
H20B H 0.2621 1.1620 0.5520 0.123 Uiso 0.850(5) 1 calc R U P A 1
S1B S 0.1814(2) 1.08234(13) 0.49488(8) 0.0904(8) Uani 0.850(5) 1 d D U P A 1
C17A C 0.265(7) 0.984(2) 0.491(2) 0.063(8) Uani 0.150(5) 1 d D U P A 2
C18A C 0.223(4) 1.079(2) 0.4815(12) 0.063(7) Uani 0.150(5) 1 d D U P A 2
H18A H 0.1942 1.1124 0.4529 0.076 Uiso 0.150(5) 1 calc R U P A 2
C19A C 0.230(4) 1.118(3) 0.5249(13) 0.080(7) Uani 0.150(5) 1 d D U P A 2
H19A H 0.1740 1.1687 0.5331 0.095 Uiso 0.150(5) 1 calc R U P A 2
C20A C 0.329(5) 1.070(3) 0.5513(16) 0.077(7) Uani 0.150(5) 1 d D U P A 2
H20A H 0.3641 1.0924 0.5764 0.092 Uiso 0.150(5) 1 calc R U P A 2
S1A S 0.383(2) 0.9634(16) 0.5334(9) 0.076(4) Uani 0.150(5) 1 d D U P A 2
C37 C 0.6118(3) 0.7582(2) 0.30537(11) 0.0362(7) Uani 1 1 d D . . . .
C38B C 0.5170(9) 0.7965(9) 0.3341(6) 0.049(3) Uani 0.797(5) 1 d D U P B 1
H38B H 0.4536 0.7626 0.3488 0.059 Uiso 0.797(5) 1 calc R U P B 1
C39B C 0.5242(7) 0.8903(5) 0.3390(3) 0.0491(17) Uani 0.797(5) 1 d D U P B 1
H39B H 0.4634 0.9276 0.3550 0.059 Uiso 0.797(5) 1 calc R U P B 1
C40B C 0.6309(8) 0.9192(5) 0.3175(3) 0.069(2) Uani 0.797(5) 1 d D U P B 1
H40B H 0.6566 0.9781 0.3189 0.082 Uiso 0.797(5) 1 calc R U P B 1
S2B S 0.7160(2) 0.83603(14) 0.28680(8) 0.0699(7) Uani 0.797(5) 1 d D U P B 1
C38A C 0.716(2) 0.8129(16) 0.3056(10) 0.054(6) Uani 0.203(5) 1 d D U P B 2
H38A H 0.8057 0.7912 0.3065 0.065 Uiso 0.203(5) 1 calc R U P B 2
C39A C 0.655(3) 0.9097(16) 0.3040(12) 0.055(6) Uani 0.203(5) 1 d D U P B 2
H39A H 0.6862 0.9632 0.2889 0.066 Uiso 0.203(5) 1 calc R U P B 2
C40A C 0.544(3) 0.9068(16) 0.3285(14) 0.046(6) Uani 0.203(5) 1 d D U P B 2
H40A H 0.5040 0.9569 0.3430 0.056 Uiso 0.203(5) 1 calc R U P B 2
S2A S 0.4801(11) 0.8010(8) 0.3307(6) 0.044(2) Uani 0.203(5) 1 d D U P B 2
C72 C 0.2176(4) 1.0223(2) 0.14925(12) 0.0441(8) Uani 1 1 d D . . . .
C73B C 0.308(2) 0.9481(15) 0.1452(7) 0.070(4) Uani 0.724(5) 1 d D U P C 1
H73B H 0.3246 0.9221 0.1177 0.084 Uiso 0.724(5) 1 calc R U P C 1
C74B C 0.3795(12) 0.9122(9) 0.1890(4) 0.076(3) Uani 0.724(5) 1 d D U P C 1
H74B H 0.4368 0.8561 0.1944 0.091 Uiso 0.724(5) 1 calc R U P C 1
C75B C 0.3500(14) 0.9714(12) 0.2194(5) 0.070(4) Uani 0.724(5) 1 d D U P C 1
H75B H 0.3933 0.9657 0.2479 0.084 Uiso 0.724(5) 1 calc R U P C 1
S6B S 0.2252(4) 1.0596(4) 0.20196(14) 0.0578(9) Uani 0.724(5) 1 d D U P C 1
C73A C 0.218(4) 1.047(3) 0.1927(10) 0.046(8) Uani 0.276(5) 1 d D . P C 2
H73A H 0.1591 1.0962 0.2019 0.055 Uiso 0.276(5) 1 calc R U P C 2
C74A C 0.320(3) 0.991(2) 0.2238(8) 0.045(6) Uani 0.276(5) 1 d D . P C 2
H74A H 0.3315 0.9945 0.2552 0.054 Uiso 0.276(5) 1 calc R U P C 2
C75A C 0.392(3) 0.9334(17) 0.1988(9) 0.066(9) Uani 0.276(5) 1 d D . P C 2
H75A H 0.4693 0.8965 0.2102 0.079 Uiso 0.276(5) 1 calc R U P C 2
S6A S 0.3333(18) 0.9317(11) 0.1438(5) 0.072(3) Uani 0.276(5) 1 d D . P C 2
C77 C 0.1355(3) 1.1480(2) -0.09462(11) 0.0362(7) Uani 1 1 d D . . . .
C78A C 0.230(3) 1.1342(18) -0.1282(10) 0.049(5) Uani 0.448(4) 1 d D U P D 1
H78A H 0.2804 1.0758 -0.1284 0.059 Uiso 0.448(4) 1 calc R U P D 1
C79A C 0.247(2) 1.2101(9) -0.1618(7) 0.047(3) Uani 0.448(4) 1 d D U P D 1
H79A H 0.3056 1.2097 -0.1867 0.056 Uiso 0.448(4) 1 calc R U P D 1
C80A C 0.1641(16) 1.2832(11) -0.1516(5) 0.046(3) Uani 0.448(4) 1 d D U P D 1
H80A H 0.1600 1.3428 -0.1690 0.056 Uiso 0.448(4) 1 calc R U P D 1
S7A S 0.0623(9) 1.2600(5) -0.1032(3) 0.0486(11) Uani 0.448(4) 1 d D U P D 1
C78B C 0.083(3) 1.2406(12) -0.1037(9) 0.055(5) Uani 0.552(4) 1 d D U P D 2
H78B H 0.0204 1.2674 -0.0843 0.066 Uiso 0.552(4) 1 calc R U P D 2
C79B C 0.1275(13) 1.2938(11) -0.1433(5) 0.051(3) Uani 0.552(4) 1 d D U P D 2
H79B H 0.0965 1.3562 -0.1547 0.061 Uiso 0.552(4) 1 calc R U P D 2
C80B C 0.2224(16) 1.2383(7) -0.1616(5) 0.055(3) Uani 0.552(4) 1 d D U P D 2
H80B H 0.2686 1.2596 -0.1879 0.066 Uiso 0.552(4) 1 calc R U P D 2
S7B S 0.2548(8) 1.1232(5) -0.1333(3) 0.0600(12) Uani 0.552(4) 1 d D U P D 2
C47 C 1.0361(3) 0.3869(2) 0.19948(12) 0.0413(8) Uani 1 1 d D . . . .
C48A C 1.0663(12) 0.3076(6) 0.1816(5) 0.050(2) Uani 0.887(4) 1 d D U P E 1
H48A H 1.0132 0.2597 0.1843 0.060 Uiso 0.887(4) 1 calc R U P E 1
C49A C 1.1911(5) 0.3028(5) 0.1571(3) 0.0519(16) Uani 0.887(4) 1 d D U P E 1
H49A H 1.2271 0.2526 0.1420 0.062 Uiso 0.887(4) 1 calc R U P E 1
C50A C 1.2473(7) 0.3808(5) 0.1593(3) 0.0599(19) Uani 0.887(4) 1 d D U P E 1
H50A H 1.3286 0.3903 0.1463 0.072 Uiso 0.887(4) 1 calc R U P E 1
S4A S 1.15383(17) 0.46077(10) 0.18865(8) 0.0592(5) Uani 0.887(4) 1 d D U P E 1
C48B C 1.135(3) 0.437(3) 0.196(2) 0.058(10) Uani 0.113(4) 1 d D U P E 2
H48B H 1.1347 0.4936 0.2072 0.070 Uiso 0.113(4) 1 calc R U P E 2
C49B C 1.245(4) 0.391(4) 0.171(3) 0.060(8) Uani 0.113(4) 1 d D U P E 2
H49B H 1.3197 0.4174 0.1612 0.072 Uiso 0.113(4) 1 calc R U P E 2
C50B C 1.220(3) 0.304(4) 0.165(3) 0.058(8) Uani 0.113(4) 1 d D U P E 2
H50B H 1.2824 0.2595 0.1537 0.070 Uiso 0.113(4) 1 calc R U P E 2
S4B S 1.062(3) 0.2828(13) 0.1792(10) 0.049(4) Uani 0.113(4) 1 d D U P E 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
U2 O7 1.772(2) . ?
U2 O6 1.778(2) . ?
U2 O5 2.122(2) . ?
U2 O4 2.426(2) . ?
U2 N4 2.571(3) . ?
U2 N5 2.602(2) . ?
U2 N6 2.616(3) . ?
U2 U1 3.98276(18) . ?
U1 O1 1.777(2) . ?
U1 O2 1.791(2) . ?
U1 O5 2.094(2) . ?
U1 O3 2.401(2) . ?
U1 N1 2.583(2) . ?
U1 N3 2.594(3) . ?
U1 N2 2.631(2) . ?
U3 O9 1.757(2) . ?
U3 O8 1.767(2) . ?
U3 O10 2.448(2) . ?
U3 O15 2.452(2) . ?
U3 O14 2.461(2) . ?
U3 O11 2.480(2) . ?
U3 O12 2.481(2) . ?
U3 O13 2.485(2) . ?
U3 C46 2.826(4) . ?
U3 C36 2.833(3) . ?
U3 C41 2.846(3) . ?
Er1 O20 2.253(2) . ?
Er1 O21 2.298(2) . ?
Er1 O16 2.423(2) . ?
Er1 O18 2.439(2) . ?
Er1 O19 2.444(3) . ?
Er1 O17 2.466(3) . ?
Er1 N9 2.527(3) . ?
Er1 N7 2.561(3) . ?
Er1 N8 2.568(3) . ?
Er1 C66 2.789(4) . ?
Er1 C71 2.794(3) . ?
S5 C70 1.676(4) . ?
S5 C67 1.701(4) . ?
S3 C42 1.704(4) . ?
S3 C45 1.708(6) . ?
N4 C21 1.341(4) . ?
N4 C25 1.348(4) . ?
N5 C26 1.350(4) . ?
N5 C30 1.351(4) . ?
N6 C35 1.331(4) . ?
N6 C31 1.340(4) . ?
C21 C22 1.375(5) . ?
C21 H1 0.9300 . ?
C22 C23 1.364(6) . ?
C22 H2 0.9300 . ?
C23 C24 1.369(6) . ?
C23 H3 0.9300 . ?
C24 C25 1.387(5) . ?
C24 H4 0.9300 . ?
C25 C26 1.483(5) . ?
C26 C27 1.385(4) . ?
C27 C28 1.375(5) . ?
C27 H7 0.9300 . ?
C28 C29 1.363(5) . ?
C28 H8 0.9300 . ?
C29 C30 1.386(4) . ?
C29 H9 0.9300 . ?
C30 C31 1.488(5) . ?
C31 C32 1.385(4) . ?
C32 C33 1.378(5) . ?
C32 H12 0.9300 . ?
C33 C34 1.353(5) . ?
C33 H13 0.9300 . ?
C34 C35 1.382(5) . ?
C34 H14 0.9300 . ?
C35 H15 0.9300 . ?
N3 C15 1.340(4) . ?
N3 C11 1.353(4) . ?
N2 C6 1.345(4) . ?
N2 C10 1.350(4) . ?
N1 C1 1.332(4) . ?
N1 C5 1.353(4) . ?
C15 C14 1.378(5) . ?
C15 H21 0.9300 . ?
C14 C13 1.358(5) . ?
C14 H22 0.9300 . ?
C13 C12 1.380(5) . ?
C13 H23 0.9300 . ?
C12 C11 1.385(4) . ?
C12 H24 0.9300 . ?
C11 C10 1.478(4) . ?
C10 C9 1.391(4) . ?
C9 C8 1.374(5) . ?
C9 H27 0.9300 . ?
C8 C7 1.371(5) . ?
C8 H28 0.9300 . ?
C7 C6 1.390(4) . ?
C7 H29 0.9300 . ?
C6 C5 1.488(4) . ?
C5 C4 1.386(4) . ?
C4 C3 1.379(5) . ?
C4 H32 0.9300 . ?
C3 C2 1.370(5) . ?
C3 H33 0.9300 . ?
C2 C1 1.379(5) . ?
C2 H34 0.9300 . ?
C1 H35 0.9300 . ?
N7 C51 1.342(5) . ?
N7 C55 1.365(4) . ?
N8 C56 1.341(5) . ?
N8 C60 1.355(5) . ?
N9 C61 1.338(5) . ?
N9 C65 1.343(5) . ?
O11 C36 1.264(4) . ?
O14 C46 1.266(4) . ?
O16 C66 1.257(4) . ?
O3 C16 1.263(4) . ?
O17 C66 1.260(4) . ?
O10 C36 1.255(4) . ?
O19 C71 1.259(4) . ?
O4 C16 1.253(4) . ?
O18 C71 1.258(4) . ?
O12 C41 1.253(4) . ?
O15 C46 1.266(4) . ?
O13 C41 1.268(4) . ?
C60 C59 1.384(6) . ?
C60 C61 1.473(6) . ?
C42 C43 1.375(5) . ?
C42 C41 1.472(5) . ?
C46 C47 1.454(5) . ?
O20 C76 1.245(4) . ?
O21 C76 1.251(4) 2_575 ?
C76 O21 1.251(4) 2_575 ?
C76 C77 1.488(4) . ?
C70 C69 1.337(6) . ?
C70 H70 0.9300 . ?
C66 C67 1.482(5) . ?
C36 C37 1.470(5) . ?
C55 C54 1.377(5) . ?
C55 C56 1.473(5) . ?
C43 C44 1.387(6) . ?
C43 H43 0.9300 . ?
C68 C67 1.391(5) . ?
C68 C69 1.421(5) . ?
C68 H68 0.9300 . ?
C71 C72 1.480(5) . ?
C54 C53 1.368(6) . ?
C54 H54 0.9300 . ?
C69 H69 0.9300 . ?
C61 C62 1.388(6) . ?
C51 C52 1.379(5) . ?
C51 H51 0.9300 . ?
C56 C57 1.396(5) . ?
C53 C52 1.368(6) . ?
C53 H53 0.9300 . ?
C57 C58 1.376(7) . ?
C57 H57 0.9300 . ?
C65 C64 1.383(6) . ?
C65 H65 0.9300 . ?
C52 H52 0.9300 . ?
C59 C58 1.358(7) . ?
C59 H59 0.9300 . ?
C44 C45 1.328(8) . ?
C44 H44 0.9300 . ?
C58 H58 0.9300 . ?
C64 C63 1.357(8) . ?
C64 H64 0.9300 . ?
C62 C63 1.356(8) . ?
C62 H62 0.9300 . ?
C45 H45 0.9300 . ?
C63 H63 0.9300 . ?
C16 C17B 1.474(5) . ?
C16 C17A 1.480(15) . ?
C17B C18B 1.347(13) . ?
C17B S1B 1.704(7) . ?
C18B C19B 1.443(14) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.305(10) . ?
C19B H19B 0.9300 . ?
C20B S1B 1.715(7) . ?
C20B H20B 0.9300 . ?
C17A C18A 1.37(2) . ?
C17A S1A 1.71(2) . ?
C18A C19A 1.45(2) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.32(2) . ?
C19A H19A 0.9300 . ?
C20A S1A 1.714(19) . ?
C20A H20A 0.9300 . ?
C37 C38B 1.379(13) . ?
C37 C38A 1.41(2) . ?
C37 S2A 1.618(11) . ?
C37 S2B 1.682(4) . ?
C38B C39B 1.394(13) . ?
C38B H38B 0.9300 . ?
C39B C40B 1.338(7) . ?
C39B H39B 0.9300 . ?
C40B S2B 1.727(6) . ?
C40B H40B 0.9300 . ?
C38A C39A 1.45(2) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.335(17) . ?
C39A H39A 0.9300 . ?
C40A S2A 1.732(18) . ?
C40A H40A 0.9300 . ?
C72 C73B 1.338(15) . ?
C72 C73A 1.36(2) . ?
C72 S6A 1.666(12) . ?
C72 S6B 1.695(5) . ?
C73B C74B 1.47(2) . ?
C73B H73B 0.9300 . ?
C74B C75B 1.316(11) . ?
C74B H74B 0.9300 . ?
C75B S6B 1.707(12) . ?
C75B H75B 0.9300 . ?
C73A C74A 1.47(3) . ?
C73A H73A 0.9300 . ?
C74A C75A 1.319(17) . ?
C74A S6A 2.57(3) . ?
C74A H74A 0.9300 . ?
C75A S6A 1.716(19) . ?
C75A H75A 0.9300 . ?
C77 C78B 1.363(17) . ?
C77 C78A 1.377(19) . ?
C77 S7A 1.675(7) . ?
C77 S7B 1.684(6) . ?
C78A C79A 1.39(2) . ?
C78A H78A 0.9300 . ?
C79A C80A 1.328(12) . ?
C79A H79A 0.9300 . ?
C80A S7A 1.761(13) . ?
C80A H80A 0.9300 . ?
C78B C79B 1.40(2) . ?
C78B H78B 0.9300 . ?
C79B C80B 1.328(11) . ?
C79B H79B 0.9300 . ?
C80B S7B 1.739(11) . ?
C80B H80B 0.9300 . ?
C47 C48B 1.31(2) . ?
C47 C48A 1.319(9) . ?
C47 S4B 1.675(14) . ?
C47 S4A 1.713(4) . ?
C48A C49A 1.451(11) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.341(6) . ?
C49A H49A 0.9300 . ?
C50A S4A 1.710(6) . ?
C50A H50A 0.9300 . ?
C48B C49B 1.46(2) . ?
C48B H48B 0.9300 . ?
C49B C50B 1.351(19) . ?
C49B H49B 0.9300 . ?
C50B S4B 1.72(2) . ?
C50B H50B 0.9300 . ?

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
O7 U2 O6 174.15(10) . . ?
O7 U2 O5 89.30(10) . . ?
O6 U2 O5 96.31(10) . . ?
O7 U2 O4 99.26(10) . . ?
O6 U2 O4 83.30(10) . . ?
O5 U2 O4 81.24(8) . . ?
O7 U2 N4 95.74(10) . . ?
O6 U2 N4 83.77(10) . . ?
O5 U2 N4 78.67(8) . . ?
O4 U2 N4 154.69(8) . . ?
O7 U2 N5 88.09(9) . . ?
O6 U2 N5 86.48(9) . . ?
O5 U2 N5 141.62(8) . . ?
O4 U2 N5 136.90(8) . . ?
N4 U2 N5 63.55(8) . . ?
O7 U2 N6 85.26(10) . . ?
O6 U2 N6 90.31(10) . . ?
O5 U2 N6 155.05(8) . . ?
O4 U2 N6 75.66(8) . . ?
N4 U2 N6 126.07(8) . . ?
N5 U2 N6 62.61(8) . . ?
O7 U2 U1 87.42(8) . . ?
O6 U2 U1 98.43(7) . . ?
O5 U2 U1 19.00(6) . . ?
O4 U2 U1 62.98(5) . . ?
N4 U2 U1 97.67(6) . . ?
N5 U2 U1 160.12(5) . . ?
N6 U2 U1 136.13(6) . . ?
O1 U1 O2 173.99(10) . . ?
O1 U1 O5 90.12(10) . . ?
O2 U1 O5 95.78(9) . . ?
O1 U1 O3 96.55(9) . . ?
O2 U1 O3 85.41(9) . . ?
O5 U1 O3 81.76(8) . . ?
O1 U1 N1 91.87(10) . . ?
O2 U1 N1 88.03(9) . . ?
O5 U1 N1 80.48(8) . . ?
O3 U1 N1 160.33(8) . . ?
O1 U1 N3 81.93(10) . . ?
O2 U1 N3 93.14(9) . . ?
O5 U1 N3 154.42(9) . . ?
O3 U1 N3 75.10(8) . . ?
N1 U1 N3 123.84(8) . . ?
O1 U1 N2 92.81(9) . . ?
O2 U1 N2 81.81(9) . . ?
O5 U1 N2 142.99(8) . . ?
O3 U1 N2 134.30(7) . . ?
N1 U1 N2 62.56(8) . . ?
N3 U1 N2 62.10(8) . . ?
O1 U1 U2 104.28(7) . . ?
O2 U1 U2 81.72(7) . . ?
O5 U1 U2 19.26(6) . . ?
O3 U1 U2 67.62(5) . . ?
N1 U1 U2 93.10(6) . . ?
N3 U1 U2 142.64(6) . . ?
N2 U1 U2 150.95(5) . . ?
O9 U3 O8 179.21(12) . . ?
O9 U3 O10 88.67(11) . . ?
O8 U3 O10 91.54(10) . . ?
O9 U3 O15 89.84(12) . . ?
O8 U3 O15 89.54(11) . . ?
O10 U3 O15 67.69(8) . . ?
O9 U3 O14 87.94(11) . . ?
O8 U3 O14 91.30(10) . . ?
O10 U3 O14 120.63(8) . . ?
O15 U3 O14 53.05(8) . . ?
O9 U3 O11 95.02(11) . . ?
O8 U3 O11 85.71(10) . . ?
O10 U3 O11 52.68(8) . . ?
O15 U3 O11 119.93(8) . . ?
O14 U3 O11 172.48(8) . . ?
O9 U3 O12 87.81(11) . . ?
O8 U3 O12 92.74(10) . . ?
O10 U3 O12 119.52(8) . . ?
O15 U3 O12 172.33(8) . . ?
O14 U3 O12 119.54(8) . . ?
O11 U3 O12 67.57(8) . . ?
O9 U3 O13 91.58(11) . . ?
O8 U3 O13 88.32(10) . . ?
O10 U3 O13 171.92(8) . . ?
O15 U3 O13 120.38(8) . . ?
O14 U3 O13 67.45(8) . . ?
O11 U3 O13 119.27(8) . . ?
O12 U3 O13 52.44(8) . . ?
O9 U3 C46 87.21(12) . . ?
O8 U3 C46 92.02(11) . . ?
O10 U3 C46 94.06(9) . . ?
O15 U3 C46 26.57(9) . . ?
O14 U3 C46 26.56(9) . . ?
O11 U3 C46 146.50(9) . . ?
O12 U3 C46 145.90(9) . . ?
O13 U3 C46 94.01(9) . . ?
O9 U3 C36 91.99(11) . . ?
O8 U3 C36 88.53(10) . . ?
O10 U3 C36 26.21(9) . . ?
O15 U3 C36 93.70(9) . . ?
O14 U3 C36 146.74(9) . . ?
O11 U3 C36 26.47(9) . . ?
O12 U3 C36 93.68(9) . . ?
O13 U3 C36 145.74(9) . . ?
C46 U3 C36 120.19(11) . . ?
O9 U3 C41 90.84(11) . . ?
O8 U3 C41 89.41(10) . . ?
O10 U3 C41 145.52(9) . . ?
O15 U3 C41 146.79(9) . . ?
O14 U3 C41 93.80(9) . . ?
O11 U3 C41 93.07(9) . . ?
O12 U3 C41 26.08(9) . . ?
O13 U3 C41 26.41(9) . . ?
C46 U3 C41 120.35(10) . . ?
C36 U3 C41 119.45(10) . . ?
O20 Er1 O21 90.74(8) . . ?
O20 Er1 O16 79.94(8) . . ?
O21 Er1 O16 131.00(9) . . ?
O20 Er1 O18 130.96(8) . . ?
O21 Er1 O18 82.92(8) . . ?
O16 Er1 O18 137.65(8) . . ?
O20 Er1 O19 77.93(8) . . ?
O21 Er1 O19 74.38(9) . . ?
O16 Er1 O19 146.39(9) . . ?
O18 Er1 O19 53.48(8) . . ?
O20 Er1 O17 77.39(9) . . ?
O21 Er1 O17 77.42(9) . . ?
O16 Er1 O17 53.58(8) . . ?
O18 Er1 O17 145.83(8) . . ?
O19 Er1 O17 141.93(9) . . ?
O20 Er1 N9 78.84(9) . . ?
O21 Er1 N9 147.20(10) . . ?
O16 Er1 N9 78.09(9) . . ?
O18 Er1 N9 80.93(9) . . ?
O19 Er1 N9 73.05(10) . . ?
O17 Er1 N9 128.86(9) . . ?
O20 Er1 N7 147.15(9) . . ?
O21 Er1 N7 76.82(9) . . ?
O16 Er1 N7 85.57(9) . . ?
O18 Er1 N7 78.20(8) . . ?
O19 Er1 N7 125.70(8) . . ?
O17 Er1 N7 70.30(9) . . ?
N9 Er1 N7 126.73(10) . . ?
O20 Er1 N8 133.10(9) . . ?
O21 Er1 N8 135.99(9) . . ?
O16 Er1 N8 66.59(8) . . ?
O18 Er1 N8 71.15(8) . . ?
O19 Er1 N8 113.13(9) . . ?
O17 Er1 N8 104.91(9) . . ?
N9 Er1 N8 63.27(10) . . ?
N7 Er1 N8 63.68(9) . . ?
O20 Er1 C66 76.75(9) . . ?
O21 Er1 C66 104.27(10) . . ?
O16 Er1 C66 26.74(9) . . ?
O18 Er1 C66 151.84(9) . . ?
O19 Er1 C66 154.62(9) . . ?
O17 Er1 C66 26.85(9) . . ?
N9 Er1 C66 103.43(11) . . ?
N7 Er1 C66 77.11(9) . . ?
N8 Er1 C66 85.83(10) . . ?
O20 Er1 C71 104.47(10) . . ?
O21 Er1 C71 77.49(9) . . ?
O16 Er1 C71 151.46(9) . . ?
O18 Er1 C71 26.72(8) . . ?
O19 Er1 C71 26.75(9) . . ?
O17 Er1 C71 154.87(9) . . ?
N9 Er1 C71 75.25(10) . . ?
N7 Er1 C71 102.32(9) . . ?
N8 Er1 C71 92.11(9) . . ?
C66 Er1 C71 177.91(10) . . ?
C70 S5 C67 91.9(2) . . ?
C42 S3 C45 91.2(3) . . ?
C21 N4 C25 117.8(3) . . ?
C21 N4 U2 120.6(2) . . ?
C25 N4 U2 121.5(2) . . ?
C26 N5 C30 118.3(3) . . ?
C26 N5 U2 120.08(19) . . ?
C30 N5 U2 121.6(2) . . ?
C35 N6 C31 118.0(3) . . ?
C35 N6 U2 120.2(2) . . ?
C31 N6 U2 121.7(2) . . ?
N4 C21 C22 123.9(3) . . ?
N4 C21 H1 118.0 . . ?
C22 C21 H1 118.0 . . ?
C23 C22 C21 117.6(4) . . ?
C23 C22 H2 121.2 . . ?
C21 C22 H2 121.2 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H3 120.0 . . ?
C24 C23 H3 120.0 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H4 120.2 . . ?
C25 C24 H4 120.2 . . ?
N4 C25 C24 120.9(3) . . ?
N4 C25 C26 117.2(3) . . ?
C24 C25 C26 121.9(3) . . ?
N5 C26 C27 121.6(3) . . ?
N5 C26 C25 117.6(3) . . ?
C27 C26 C25 120.7(3) . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H7 120.5 . . ?
C26 C27 H7 120.5 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H8 119.8 . . ?
C27 C28 H8 119.8 . . ?
C28 C29 C30 118.4(3) . . ?
C28 C29 H9 120.8 . . ?
C30 C29 H9 120.8 . . ?
N5 C30 C29 122.4(3) . . ?
N5 C30 C31 117.2(3) . . ?
C29 C30 C31 120.4(3) . . ?
N6 C31 C32 121.3(3) . . ?
N6 C31 C30 116.8(3) . . ?
C32 C31 C30 121.9(3) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H12 120.3 . . ?
C31 C32 H12 120.3 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H13 120.2 . . ?
C32 C33 H13 120.2 . . ?
C33 C34 C35 118.1(4) . . ?
C33 C34 H14 120.9 . . ?
C35 C34 H14 120.9 . . ?
N6 C35 C34 123.6(3) . . ?
N6 C35 H15 118.2 . . ?
C34 C35 H15 118.2 . . ?
C15 N3 C11 118.0(3) . . ?
C15 N3 U1 119.5(2) . . ?
C11 N3 U1 122.5(2) . . ?
C6 N2 C10 118.6(2) . . ?
C6 N2 U1 119.86(18) . . ?
C10 N2 U1 119.86(18) . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 U1 119.4(2) . . ?
C5 N1 U1 122.36(19) . . ?
N3 C15 C14 123.0(3) . . ?
N3 C15 H21 118.5 . . ?
C14 C15 H21 118.5 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H22 120.5 . . ?
C15 C14 H22 120.5 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H23 120.4 . . ?
C12 C13 H23 120.4 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H24 120.2 . . ?
C11 C12 H24 120.2 . . ?
N3 C11 C12 121.1(3) . . ?
N3 C11 C10 116.0(3) . . ?
C12 C11 C10 122.9(3) . . ?
N2 C10 C9 121.8(3) . . ?
N2 C10 C11 117.1(3) . . ?
C9 C10 C11 121.0(3) . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H27 120.4 . . ?
C10 C9 H27 120.4 . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H28 120.4 . . ?
C9 C8 H28 120.4 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H29 120.2 . . ?
C6 C7 H29 120.2 . . ?
N2 C6 C7 121.6(3) . . ?
N2 C6 C5 117.1(3) . . ?
C7 C6 C5 121.2(3) . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 122.5(3) . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H32 120.3 . . ?
C5 C4 H32 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H33 120.3 . . ?
C4 C3 H33 120.3 . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H34 121.0 . . ?
C1 C2 H34 121.0 . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H35 118.2 . . ?
C2 C1 H35 118.2 . . ?
C51 N7 C55 117.5(3) . . ?
C51 N7 Er1 121.5(2) . . ?
C55 N7 Er1 119.9(2) . . ?
C56 N8 C60 118.9(3) . . ?
C56 N8 Er1 120.6(2) . . ?
C60 N8 Er1 119.3(2) . . ?
C61 N9 C65 118.5(4) . . ?
C61 N9 Er1 121.7(3) . . ?
C65 N9 Er1 119.8(3) . . ?
C36 O11 U3 92.5(2) . . ?
U1 O5 U2 141.73(11) . . ?
C46 O14 U3 93.0(2) . . ?
C66 O16 Er1 93.1(2) . . ?
C16 O3 U1 126.8(2) . . ?
C66 O17 Er1 91.0(2) . . ?
C36 O10 U3 94.2(2) . . ?
C71 O19 Er1 92.3(2) . . ?
C16 O4 U2 133.3(2) . . ?
C71 O18 Er1 92.60(19) . . ?
C41 O12 U3 93.5(2) . . ?
C46 O15 U3 93.4(2) . . ?
C41 O13 U3 92.92(19) . . ?
N8 C60 C59 120.9(4) . . ?
N8 C60 C61 116.0(3) . . ?
C59 C60 C61 123.1(4) . . ?
C43 C42 C41 128.2(3) . . ?
C43 C42 S3 110.9(3) . . ?
C41 C42 S3 120.8(3) . . ?
O15 C46 O14 120.1(3) . . ?
O15 C46 C47 119.7(3) . . ?
O14 C46 C47 120.1(3) . . ?
O15 C46 U3 60.01(18) . . ?
O14 C46 U3 60.43(18) . . ?
C47 C46 U3 173.0(3) . . ?
O12 C41 O13 121.0(3) . . ?
O12 C41 C42 119.0(3) . . ?
O13 C41 C42 120.0(3) . . ?
O12 C41 U3 60.47(17) . . ?
O13 C41 U3 60.67(17) . . ?
C42 C41 U3 174.1(2) . . ?
C76 O20 Er1 173.5(2) . . ?
C76 O21 Er1 139.3(2) 2_575 . ?
O20 C76 O21 125.8(3) . 2_575 ?
O20 C76 C77 117.1(3) . . ?
O21 C76 C77 117.0(3) 2_575 . ?
C69 C70 S5 113.1(3) . . ?
C69 C70 H70 123.5 . . ?
S5 C70 H70 123.5 . . ?
O16 C66 O17 122.2(3) . . ?
O16 C66 C67 118.5(3) . . ?
O17 C66 C67 119.2(3) . . ?
O16 C66 Er1 60.14(18) . . ?
O17 C66 Er1 62.14(19) . . ?
C67 C66 Er1 177.0(3) . . ?
O10 C36 O11 120.6(3) . . ?
O10 C36 C37 119.7(3) . . ?
O11 C36 C37 119.7(3) . . ?
O10 C36 U3 59.54(18) . . ?
O11 C36 U3 61.02(17) . . ?
C37 C36 U3 179.1(3) . . ?
N7 C55 C54 121.2(4) . . ?
N7 C55 C56 115.7(3) . . ?
C54 C55 C56 123.0(4) . . ?
C42 C43 C44 112.2(4) . . ?
C42 C43 H43 123.9 . . ?
C44 C43 H43 123.9 . . ?
C67 C68 C69 110.2(3) . . ?
C67 C68 H68 124.9 . . ?
C69 C68 H68 124.9 . . ?
O18 C71 O19 121.6(3) . . ?
O18 C71 C72 120.2(3) . . ?
O19 C71 C72 118.2(3) . . ?
O18 C71 Er1 60.68(17) . . ?
O19 C71 Er1 60.92(18) . . ?
C72 C71 Er1 179.1(3) . . ?
C53 C54 C55 119.9(4) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C68 C67 C66 130.0(3) . . ?
C68 C67 S5 111.7(3) . . ?
C66 C67 S5 118.3(3) . . ?
C70 C69 C68 113.2(4) . . ?
C70 C69 H69 123.4 . . ?
C68 C69 H69 123.4 . . ?
N9 C61 C62 121.2(5) . . ?
N9 C61 C60 116.7(3) . . ?
C62 C61 C60 121.9(4) . . ?
N7 C51 C52 123.1(4) . . ?
N7 C51 H51 118.5 . . ?
C52 C51 H51 118.5 . . ?
N8 C56 C57 122.0(4) . . ?
N8 C56 C55 116.7(3) . . ?
C57 C56 C55 121.2(4) . . ?
C52 C53 C54 119.4(4) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C58 C57 C56 118.2(4) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
N9 C65 C64 122.7(5) . . ?
N9 C65 H65 118.6 . . ?
C64 C65 H65 118.6 . . ?
C53 C52 C51 118.6(4) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C58 C59 C60 119.8(5) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C45 C44 C43 113.6(5) . . ?
C45 C44 H44 123.2 . . ?
C43 C44 H44 123.2 . . ?
C59 C58 C57 120.0(4) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C63 C64 C65 117.4(5) . . ?
C63 C64 H64 121.3 . . ?
C65 C64 H64 121.3 . . ?
C63 C62 C61 118.9(5) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C44 C45 S3 112.0(4) . . ?
C44 C45 H45 124.0 . . ?
S3 C45 H45 124.0 . . ?
C62 C63 C64 121.2(5) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
O4 C16 O3 124.8(3) . . ?
O4 C16 C17B 119.1(4) . . ?
O3 C16 C17B 116.0(4) . . ?
O4 C16 C17A 113.0(16) . . ?
O3 C16 C17A 122.2(16) . . ?
C18B C17B C16 125.9(8) . . ?
C18B C17B S1B 112.4(7) . . ?
C16 C17B S1B 121.5(5) . . ?
C17B C18B C19B 110.9(12) . . ?
C17B C18B H18B 124.5 . . ?
C19B C18B H18B 124.5 . . ?
C20B C19B C18B 113.1(9) . . ?
C20B C19B H19B 123.5 . . ?
C18B C19B H19B 123.5 . . ?
C19B C20B S1B 112.6(6) . . ?
C19B C20B H20B 123.7 . . ?
S1B C20B H20B 123.7 . . ?
C17B S1B C20B 90.9(4) . . ?
C18A C17A C16 128(2) . . ?
C18A C17A S1A 109.8(18) . . ?
C16 C17A S1A 120(2) . . ?
C17A C18A C19A 107(2) . . ?
C17A C18A H18A 126.4 . . ?
C19A C18A H18A 126.4 . . ?
C20A C19A C18A 111(2) . . ?
C20A C19A H19A 124.5 . . ?
C18A C19A H19A 124.5 . . ?
C19A C20A S1A 111.7(19) . . ?
C19A C20A H20A 124.2 . . ?
S1A C20A H20A 124.2 . . ?
C17A S1A C20A 90.5(14) . . ?
C38B C37 C36 129.2(6) . . ?
C38A C37 C36 121.8(10) . . ?
C38A C37 S2A 113.5(10) . . ?
C36 C37 S2A 123.7(4) . . ?
C38B C37 S2B 110.8(5) . . ?
C36 C37 S2B 120.0(3) . . ?
C37 C38B C39B 114.3(10) . . ?
C37 C38B H38B 122.9 . . ?
C39B C38B H38B 122.9 . . ?
C40B C39B C38B 110.5(8) . . ?
C40B C39B H39B 124.8 . . ?
C38B C39B H39B 124.8 . . ?
C39B C40B S2B 113.2(6) . . ?
C39B C40B H40B 123.4 . . ?
S2B C40B H40B 123.4 . . ?
C37 S2B C40B 91.0(3) . . ?
C37 C38A C39A 105.9(17) . . ?
C37 C38A H38A 127.0 . . ?
C39A C38A H38A 127.0 . . ?
C40A C39A C38A 106(2) . . ?
C40A C39A H39A 126.8 . . ?
C38A C39A H39A 126.8 . . ?
C39A C40A S2A 113.7(18) . . ?
C39A C40A H40A 123.2 . . ?
S2A C40A H40A 123.2 . . ?
C37 S2A C40A 89.0(10) . . ?
C73B C72 C71 124.8(9) . . ?
C73A C72 C71 123.6(13) . . ?
C73A C72 S6A 111.4(11) . . ?
C71 C72 S6A 124.9(6) . . ?
C73B C72 S6B 111.8(8) . . ?
C71 C72 S6B 123.3(3) . . ?
C72 C73B C74B 112.4(14) . . ?
C72 C73B H73B 123.8 . . ?
C74B C73B H73B 123.8 . . ?
C75B C74B C73B 109.8(13) . . ?
C75B C74B H74B 125.1 . . ?
C73B C74B H74B 125.1 . . ?
C74B C75B S6B 113.9(11) . . ?
C74B C75B H75B 123.0 . . ?
S6B C75B H75B 123.0 . . ?
C75B S6B C72 91.2(5) . . ?
C72 C73A C74A 114(2) . . ?
C72 C73A H73A 123.0 . . ?
C74A C73A H73A 123.0 . . ?
C75A C74A C73A 107(2) . . ?
C75A C74A S6A 37.0(12) . . ?
C73A C74A S6A 70.6(13) . . ?
C75A C74A H74A 126.4 . . ?
C73A C74A H74A 126.4 . . ?
S6A C74A H74A 162.4 . . ?
C74A C75A S6A 115(2) . . ?
C74A C75A H75A 122.3 . . ?
S6A C75A H75A 122.3 . . ?
C75A S6A C72 91.2(10) . . ?
C75A S6A C74A 27.6(9) . . ?
C72 S6A C74A 64.0(7) . . ?
C78B C77 C76 127.7(10) . . ?
C78A C77 C76 126.7(10) . . ?
C78A C77 S7A 109.7(9) . . ?
C76 C77 S7A 123.6(3) . . ?
C78B C77 S7B 109.9(9) . . ?
C76 C77 S7B 122.4(3) . . ?
C77 C78A C79A 118.2(19) . . ?
C77 C78A H78A 120.9 . . ?
C79A C78A H78A 120.9 . . ?
C80A C79A C78A 106.7(18) . . ?
C80A C79A H79A 126.6 . . ?
C78A C79A H79A 126.6 . . ?
C79A C80A S7A 115.6(14) . . ?
C79A C80A H80A 122.2 . . ?
S7A C80A H80A 122.2 . . ?
C77 S7A C80A 89.7(7) . . ?
C77 C78B C79B 117.5(17) . . ?
C77 C78B H78B 121.2 . . ?
C79B C78B H78B 121.2 . . ?
C80B C79B C78B 106.9(16) . . ?
C80B C79B H79B 126.5 . . ?
C78B C79B H79B 126.5 . . ?
C79B C80B S7B 115.8(12) . . ?
C79B C80B H80B 122.1 . . ?
S7B C80B H80B 122.1 . . ?
C77 S7B C80B 89.7(6) . . ?
C48B C47 C46 121.6(16) . . ?
C48A C47 C46 127.0(6) . . ?
C48B C47 S4B 116.0(14) . . ?
C46 C47 S4B 121.8(9) . . ?
C48A C47 S4A 112.5(5) . . ?
C46 C47 S4A 120.5(3) . . ?
C47 C48A C49A 113.0(7) . . ?
C47 C48A H48A 123.5 . . ?
C49A C48A H48A 123.5 . . ?
C50A C49A C48A 110.6(5) . . ?
C50A C49A H49A 124.7 . . ?
C48A C49A H49A 124.7 . . ?
C49A C50A S4A 113.1(4) . . ?
C49A C50A H50A 123.5 . . ?
S4A C50A H50A 123.5 . . ?
C50A S4A C47 90.9(2) . . ?
C47 C48B C49B 111.1(19) . . ?
C47 C48B H48B 124.4 . . ?
C49B C48B H48B 124.4 . . ?
C50B C49B C48B 109(2) . . ?
C50B C49B H49B 125.4 . . ?
C48B C49B H49B 125.4 . . ?
C49B C50B S4B 114(2) . . ?
C49B C50B H50B 123.1 . . ?
S4B C50B H50B 123.1 . . ?
C47 S4B C50B 89.1(13) . . ?

_refine_diff_density_max         0.812
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.097

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?
