# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_M-pyUVI
_database_code_depnum_ccdc_archive 'CCDC 1430531'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_M-pyUVI             
;
PROBLEM: Short Inter XH3 .. XHn     H15    ..  H1B     ..       1.97 Ang.
RESPONSE: Disordered Ethyl group. Hydrogens placed.
;
# Added during the CSD deposition process: Monday 13 June 2016 01:15 PM
# end Validation Reply Form


_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H67 N9 O2 U'
_chemical_formula_weight         1364.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
U U -9.6767 9.6646 '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'

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

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

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

_cell_length_a                   22.2921(4)
_cell_length_b                   11.1308(2)
_cell_length_c                   24.7662(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.639(2)
_cell_angle_gamma                90
_cell_volume                     6142.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21947
_cell_measurement_theta_min      3.4160
_cell_measurement_theta_max      29.3500


_exptl_crystal_description       'orange block'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5736
_exptl_crystal_size_mid          0.2387
_exptl_crystal_size_min          0.0427
_exptl_absorpt_coefficient_mu    2.699
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_reflns_number            87824
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14074
_reflns_number_gt                10663
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;

_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 2014'
_computing_publication_material  POV-ray
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+6.9785P] 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         14074
_refine_ls_number_parameters     775
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.11964(2) 0.62676(2) 0.22939(2) 0.01919(4) Uani 1 1 d . . . . .
N3 N -0.11782(13) 0.3162(3) 0.24966(13) 0.0271(7) Uani 1 1 d . . . . .
N4 N 0.14564(13) 0.8136(3) 0.28572(12) 0.0230(7) Uani 1 1 d . . . . .
N5 N 0.09735(14) 0.5509(3) 0.32452(12) 0.0242(7) Uani 1 1 d . . . . .
N6 N 0.12063(13) 0.5604(3) 0.13550(12) 0.0239(7) Uani 1 1 d . . . . .
N7 N 0.10323(13) 0.4002(3) 0.22285(12) 0.0229(7) Uani 1 1 d . . . . .
N0AA N -0.14346(13) 0.4818(3) 0.17188(13) 0.0265(7) Uani 1 1 d . . . . .
H0AA H -0.1159 0.5021 0.1951 0.032 Uiso 1 1 calc R U . . .
C1BA C 0.10649(16) 0.3612(3) 0.17342(14) 0.0254(8) Uani 1 1 d . . . . .
H1BA H 0.1052 0.2788 0.1674 0.031 Uiso 1 1 calc R U . . .
C1AA C 0.03455(16) 0.1246(3) 0.36482(14) 0.0246(7) Uani 1 1 d . . . . .
H1AA H 0.0444 0.0729 0.3932 0.030 Uiso 1 1 calc R U . . .
C2AA C -0.17571(16) 0.3771(4) 0.17390(16) 0.0287(8) Uani 1 1 d . . . . .
C3AA C 0.04766(16) 0.8138(3) 0.36129(15) 0.0234(8) Uani 1 1 d . . . . .
H3AA H 0.0384 0.8138 0.3244 0.028 Uiso 1 1 calc R U . . .
C13 C -0.13102(18) 0.1081(3) 0.36603(17) 0.0321(9) Uani 1 1 d . . . . .
H13 H -0.1610 0.0719 0.3857 0.039 Uiso 1 1 calc R U . . .
C4AA C 0.16020(15) 0.8162(3) 0.11850(15) 0.0234(8) Uani 1 1 d . . . . .
C5AA C 0.00485(16) 0.2782(3) 0.27896(14) 0.0220(7) Uani 1 1 d . . . . .
H5AA H -0.0050 0.3292 0.2503 0.026 Uiso 1 1 calc R U . . .
C6AA C -0.16060(15) 0.5493(3) 0.12846(15) 0.0241(8) Uani 1 1 d . . . . .
C7AA C 0.04097(17) 0.5453(3) 0.34234(16) 0.0292(9) Uani 1 1 d . . . . .
H7AA H 0.0095 0.5685 0.3192 0.035 Uiso 1 1 calc R U . . .
C8AA C -0.14670(16) 0.7479(3) 0.16653(15) 0.0253(8) Uani 1 1 d . . . . .
C9AA C -0.21466(17) 0.3796(4) 0.13015(17) 0.0343(9) Uani 1 1 d . . . . .
H9AA H -0.2427 0.3206 0.1210 0.041 Uiso 1 1 calc R U . . .
C0BA C 0.06483(16) 0.2590(3) 0.29297(14) 0.0213(7) Uani 1 1 d . . . . .
C21 C -0.06077(16) 0.7896(3) 0.38083(15) 0.0249(8) Uani 1 1 d . . . . .
N22 N 0.14999(13) 0.7934(3) 0.17111(12) 0.0232(7) Uani 1 1 d . . . . .
C23 C 0.15692(16) 0.8229(3) 0.34252(15) 0.0256(8) Uani 1 1 d . . . . .
C24 C 0.19624(17) 0.9753(4) 0.16482(17) 0.0318(9) Uani 1 1 d . . . . .
H24 H 0.2137 1.0486 0.1741 0.038 Uiso 1 1 calc R U . . .
C25 C 0.08055(16) 0.1795(3) 0.33683(14) 0.0222(8) Uani 1 1 d . . . . .
C26 C 0.11386(16) 0.3129(3) 0.26479(14) 0.0219(8) Uani 1 1 d . . . . .
C27 C -0.19630(17) 0.8564(4) 0.22770(17) 0.0324(9) Uani 1 1 d . . . . .
H27 H -0.2251 0.9043 0.2436 0.039 Uiso 1 1 calc R U . . .
C28 C -0.06154(16) 0.6501(4) 0.11849(16) 0.0298(9) Uani 1 1 d . . . . .
H28A H -0.0424 0.7271 0.1128 0.036 Uiso 1 1 calc R U . . .
H28B H -0.0480 0.6205 0.1536 0.036 Uiso 1 1 calc R U . . .
C29 C 0.13750(16) 0.7384(4) 0.07206(14) 0.0257(8) Uani 1 1 d . . . . .
N30 N -0.11512(13) 0.7461(3) 0.21463(12) 0.0257(7) Uani 1 1 d . . . . .
H30 H -0.0817 0.7089 0.2204 0.031 Uiso 1 1 calc R U . . .
C31 C 0.10780(16) 0.8217(3) 0.37884(15) 0.0238(8) Uani 1 1 d . . . . .
C32 C 0.12180(18) 0.8287(4) 0.43579(16) 0.0304(9) Uani 1 1 d . . . . .
C34 C 0.01561(17) 0.8116(4) 0.45467(15) 0.0288(9) Uani 1 1 d . . . . .
C35 C 0.11181(16) 0.4378(3) 0.12902(14) 0.0243(8) Uani 1 1 d . . . . .
C36 C 0.12980(15) 0.6064(3) 0.08581(14) 0.0231(8) Uani 1 1 d . . . . .
C37 C 0.14190(17) 0.1552(3) 0.35048(15) 0.0273(8) Uani 1 1 d . . . . .
H37 H 0.1516 0.1039 0.3791 0.033 Uiso 1 1 calc R U . . .
C38 C 0.12563(17) 0.5140(4) 0.04722(15) 0.0289(9) Uani 1 1 d . . . . .
H38 H 0.1296 0.5225 0.0101 0.035 Uiso 1 1 calc R U . . .
C39 C 0.00123(16) 0.8059(3) 0.39770(14) 0.0228(8) Uani 1 1 d . . . . .
C40 C -0.04080(16) 0.2226(3) 0.30693(14) 0.0224(8) Uani 1 1 d . . . . .
C41 C -0.12294(17) 0.8258(4) 0.30687(16) 0.0293(9) Uani 1 1 d . . . . .
H41 H -0.1456 0.8710 0.3304 0.035 Uiso 1 1 calc R U . . .
C42 C -0.10346(17) 0.7773(4) 0.41941(16) 0.0313(9) Uani 1 1 d . . . . .
H42 H -0.1430 0.7627 0.4084 0.038 Uiso 1 1 calc R U . . .
C43 C 0.11452(17) 0.4084(4) 0.07435(15) 0.0283(9) Uani 1 1 d . . . . .
H43 H 0.1098 0.3324 0.0592 0.034 Uiso 1 1 calc R U . . .
C44 C 0.14139(18) 0.5147(4) 0.35844(16) 0.0324(9) Uani 1 1 d . . . . .
H44 H 0.1806 0.5172 0.3466 0.039 Uiso 1 1 calc R U . . .
C45 C -0.14696(17) 0.1807(3) 0.32144(17) 0.0311(9) Uani 1 1 d . . . . .
H45 H -0.1873 0.1906 0.3117 0.037 Uiso 1 1 calc R U . . .
C46 C -0.04104(18) 0.5631(4) 0.07549(17) 0.0381(10) Uani 1 1 d . . . . .
H46A H -0.0489 0.5971 0.0404 0.057 Uiso 1 1 calc R U . . .
H46B H -0.0625 0.4887 0.0786 0.057 Uiso 1 1 calc R U . . .
H46C H 0.0012 0.5486 0.0803 0.057 Uiso 1 1 calc R U . . .
C47 C -0.07287(18) 0.0899(3) 0.38077(16) 0.0293(9) Uani 1 1 d . . . . .
H47 H -0.0634 0.0410 0.4102 0.035 Uiso 1 1 calc R U . . .
C48 C -0.16107(17) 0.2925(3) 0.21604(16) 0.0293(9) Uani 1 1 d . . . . .
H48 H -0.1827 0.2214 0.2189 0.035 Uiso 1 1 calc R U . . .
C49 C 0.17042(16) 0.8972(3) 0.25638(15) 0.0258(8) Uani 1 1 d . . . . .
H49 H 0.1876 0.9632 0.2739 0.031 Uiso 1 1 calc R U . . .
C50 C -0.10394(16) 0.2372(3) 0.29214(16) 0.0262(8) Uani 1 1 d . . . . .
C51 C -0.13066(16) 0.6692(3) 0.11915(15) 0.0253(8) Uani 1 1 d . . . . .
N52 N -0.07376(14) 0.7787(3) 0.32515(12) 0.0257(7) Uani 1 1 d . . . . .
C53 C -0.19766(17) 0.8156(4) 0.17395(16) 0.0294(9) Uani 1 1 d . . . . .
H53 H -0.2276 0.8314 0.1480 0.035 Uiso 1 1 calc R U . . .
C54 C 0.07508(18) 0.8245(4) 0.47180(16) 0.0354(10) Uani 1 1 d . . . . .
H54 H 0.0840 0.8305 0.5086 0.043 Uiso 1 1 calc R U . . .
C55 C -0.20515(16) 0.4870(4) 0.10128(16) 0.0305(9) Uani 1 1 d . . . . .
H55 H -0.2253 0.5110 0.0697 0.037 Uiso 1 1 calc R U . . .
C56 C -0.15502(18) 0.7236(4) 0.06558(15) 0.0310(9) Uani 1 1 d . . . . .
H56A H -0.1501 0.6651 0.0370 0.037 Uiso 1 1 calc R U . . .
H56B H -0.1977 0.7380 0.0687 0.037 Uiso 1 1 calc R U . . .
C57 C 0.17924(17) 0.7502(4) 0.02385(16) 0.0337(9) Uani 1 1 d . . . . .
H57A H 0.1611 0.7078 -0.0067 0.040 Uiso 1 1 calc R U . . .
H57B H 0.1818 0.8344 0.0141 0.040 Uiso 1 1 calc R U . . .
C58 C 0.18621(17) 0.2064(3) 0.32210(15) 0.0286(9) Uani 1 1 d . . . . .
H58 H 0.2261 0.1898 0.3312 0.034 Uiso 1 1 calc R U . . .
C59 C 0.17227(16) 0.8918(3) 0.19994(16) 0.0262(8) Uani 1 1 d . . . . .
C60 C 0.22710(19) 0.8412(5) 0.41840(18) 0.0480(13) Uani 1 1 d . . . . .
H60 H 0.2667 0.8488 0.4309 0.058 Uiso 1 1 calc R U . . .
C61 C 0.24251(18) 0.7026(4) 0.03352(18) 0.0443(12) Uani 1 1 d . . . . .
H61A H 0.2645 0.7094 0.0009 0.066 Uiso 1 1 calc R U . . .
H61B H 0.2407 0.6197 0.0442 0.066 Uiso 1 1 calc R U . . .
H61C H 0.2623 0.7484 0.0616 0.066 Uiso 1 1 calc R U . . .
C62 C 0.21449(18) 0.8316(4) 0.36229(17) 0.0369(10) Uani 1 1 d . . . . .
H62 H 0.2460 0.8311 0.3385 0.044 Uiso 1 1 calc R U . . .
C63 C -0.1253(2) 0.8402(4) 0.04906(19) 0.0478(12) Uani 1 1 d . . . . .
H63A H -0.1462 0.8727 0.0179 0.072 Uiso 1 1 calc R U . . .
H63B H -0.0843 0.8249 0.0405 0.072 Uiso 1 1 calc R U . . .
H63C H -0.1267 0.8967 0.0783 0.072 Uiso 1 1 calc R U . . .
C64 C 0.0280(2) 0.5065(4) 0.39349(18) 0.0425(11) Uani 1 1 d . . . . .
H64 H -0.0114 0.5043 0.4046 0.051 Uiso 1 1 calc R U . . .
C68 C 0.18899(17) 0.9277(4) 0.11333(16) 0.0323(9) Uani 1 1 d . . . . .
H68 H 0.2009 0.9631 0.0814 0.039 Uiso 1 1 calc R U . . .
C69 C -0.14472(17) 0.8128(4) 0.25257(16) 0.0279(8) Uani 1 1 d . . . . .
C71 C -0.02586(16) 0.1450(3) 0.35152(15) 0.0241(8) Uani 1 1 d . . . . .
C72 C 0.18271(19) 0.8397(4) 0.45400(17) 0.0440(12) Uani 1 1 d . . . . .
H72 H 0.1918 0.8459 0.4908 0.053 Uiso 1 1 calc R U . . .
C75 C -0.03142(19) 0.8025(4) 0.49203(16) 0.0368(10) Uani 1 1 d . . . . .
H75 H -0.0225 0.8081 0.5289 0.044 Uiso 1 1 calc R U . . .
C77 C 0.0740(2) 0.4713(4) 0.42770(19) 0.0532(13) Uani 1 1 d . . . . .
H77 H 0.0663 0.4459 0.4626 0.064 Uiso 1 1 calc R U . . .
C78 C 0.07359(18) 0.7867(4) 0.05487(17) 0.0368(10) Uani 1 1 d . . . . .
H78C H 0.0557 0.7299 0.0294 0.044 Uiso 0.793(9) 1 calc R U P A 2
H78D H 0.0491 0.7865 0.0866 0.044 Uiso 0.793(9) 1 calc R U P A 2
H78A H 0.0462 0.7638 0.0828 0.044 Uiso 0.207(9) 1 calc R U P A 1
H78B H 0.0755 0.8737 0.0547 0.044 Uiso 0.207(9) 1 calc R U P A 1
C85 C 0.1318(2) 0.4741(4) 0.40958(18) 0.0478(12) Uani 1 1 d . . . . .
H85 H 0.1638 0.4489 0.4317 0.057 Uiso 1 1 calc R U . . .
C98 C -0.08920(19) 0.7859(4) 0.47485(17) 0.0383(10) Uani 1 1 d . . . . .
H98 H -0.1194 0.7803 0.4999 0.046 Uiso 1 1 calc R U . . .
O1 O 0.19580(11) 0.5876(2) 0.24083(10) 0.0261(6) Uani 1 1 d . . . . .
O2 O 0.04189(11) 0.6623(2) 0.22365(10) 0.0264(6) Uani 1 1 d . . . . .
C3 C 0.17198(17) 0.2853(3) 0.27860(15) 0.0274(8) Uani 1 1 d . . . . .
H3 H 0.2028 0.3189 0.2591 0.033 Uiso 1 1 calc R U . . .
C5 C -0.25649(13) 1.0626(3) 0.09371(17) 0.0607(15) Uani 1 1 d G . . . .
H5 H -0.2213 1.1073 0.0922 0.073 Uiso 1 1 calc R U . . .
C7 C -0.28981(18) 1.0635(3) 0.14029(14) 0.0621(15) Uani 1 1 d G . . . .
H7 H -0.2769 1.1088 0.1700 0.075 Uiso 1 1 calc R U . . .
C4 C -0.34239(17) 0.9968(3) 0.14250(14) 0.0645(16) Uani 1 1 d G . . . .
H4 H -0.3647 0.9974 0.1737 0.077 Uiso 1 1 calc R U . . .
C6 C -0.36163(13) 0.9291(3) 0.09812(18) 0.0656(16) Uani 1 1 d G . . . .
H6 H -0.3968 0.8844 0.0996 0.079 Uiso 1 1 calc R U . . .
C11 C -0.32831(18) 0.9282(3) 0.05154(14) 0.0659(16) Uani 1 1 d G . . . .
H11 H -0.3412 0.8829 0.0218 0.079 Uiso 1 1 calc R U . . .
C9 C -0.27573(17) 0.9949(3) 0.04933(13) 0.0672(16) Uani 1 1 d G . . . .
H9 H -0.2534 0.9943 0.0182 0.081 Uiso 1 1 calc R U . . .
C12 C 0.03762(18) 0.0854(6) 0.1382(3) 0.142(4) Uani 1 1 d DG U . . .
H12 H 0.0761 0.0944 0.1253 0.170 Uiso 1 1 calc R U . . .
C16 C 0.0278(2) 0.0105(5) 0.1820(3) 0.141(3) Uani 1 1 d DG U . . .
H16 H 0.0598 -0.0305 0.1984 0.169 Uiso 1 1 calc R U . . .
C14 C -0.0297(3) -0.0029(4) 0.2013(2) 0.120(3) Uani 1 1 d DG U . . .
H14 H -0.0363 -0.0530 0.2306 0.144 Uiso 1 1 calc R U . . .
C8 C -0.07750(18) 0.0585(4) 0.1768(2) 0.083(2) Uani 1 1 d G U . . .
H8 H -0.1160 0.0495 0.1897 0.100 Uiso 1 1 calc R U . . .
C10 C -0.0677(2) 0.1334(4) 0.1330(2) 0.096(2) Uani 1 1 d DG U . . .
H10 H -0.0997 0.1744 0.1166 0.115 Uiso 1 1 calc R U . . .
C15 C -0.0101(3) 0.1468(5) 0.1137(2) 0.129(3) Uani 1 1 d DG U . . .
H15 H -0.0036 0.1969 0.0844 0.155 Uiso 1 1 calc R U . . .
C0AA C 0.0696(3) 0.9079(6) 0.0302(3) 0.053(2) Uani 0.793(9) 1 d . . P A 2
H0AB H 0.0901 0.9648 0.0533 0.079 Uiso 0.793(9) 1 calc R U P A 2
H0AC H 0.0282 0.9307 0.0258 0.079 Uiso 0.793(9) 1 calc R U P A 2
H0AD H 0.0879 0.9068 -0.0044 0.079 Uiso 0.793(9) 1 calc R U P A 2
C1 C 0.0460(9) 0.747(2) 0.0009(8) 0.044(7) Uani 0.207(9) 1 d . . P A 1
H1A H 0.0725 0.7677 -0.0275 0.066 Uiso 0.207(9) 1 calc R U P A 1
H1B H 0.0081 0.7866 -0.0050 0.066 Uiso 0.207(9) 1 calc R U P A 1
H1C H 0.0400 0.6616 0.0012 0.066 Uiso 0.207(9) 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.768(2) . ?
U1 O2 1.780(2) . ?
U1 N6 2.441(3) . ?
U1 N22 2.457(3) . ?
U1 N7 2.553(3) . ?
U1 N4 2.561(3) . ?
U1 N5 2.565(3) . ?
N3 C48 1.283(5) . ?
N3 C50 1.399(5) . ?
N4 C49 1.312(5) . ?
N4 C23 1.426(5) . ?
N5 C44 1.336(5) . ?
N5 C7AA 1.345(5) . ?
N6 C36 1.354(4) . ?
N6 C35 1.387(5) . ?
N7 C1BA 1.303(5) . ?
N7 C26 1.437(5) . ?
N0AA C6AA 1.357(5) . ?
N0AA C2AA 1.371(5) . ?
C1BA C35 1.399(5) . ?
C1AA C25 1.395(5) . ?
C1AA C71 1.396(5) . ?
C2AA C9AA 1.369(5) . ?
C2AA C48 1.436(5) . ?
C3AA C39 1.395(5) . ?
C3AA C31 1.400(5) . ?
C13 C47 1.352(5) . ?
C13 C45 1.406(6) . ?
C4AA N22 1.353(4) . ?
C4AA C68 1.405(5) . ?
C4AA C29 1.515(5) . ?
C5AA C0BA 1.388(5) . ?
C5AA C40 1.392(5) . ?
C6AA C55 1.372(5) . ?
C6AA C51 1.513(5) . ?
C7AA C64 1.377(6) . ?
C8AA N30 1.366(5) . ?
C8AA C53 1.380(5) . ?
C8AA C51 1.515(5) . ?
C9AA C55 1.411(6) . ?
C0BA C25 1.437(5) . ?
C0BA C26 1.444(5) . ?
C21 C42 1.375(5) . ?
C21 N52 1.406(5) . ?
C21 C39 1.444(5) . ?
N22 C59 1.391(5) . ?
C23 C62 1.364(5) . ?
C23 C31 1.437(5) . ?
C24 C59 1.390(5) . ?
C24 C68 1.386(6) . ?
C25 C37 1.425(5) . ?
C26 C3 1.366(5) . ?
C27 C69 1.377(5) . ?
C27 C53 1.406(5) . ?
C28 C46 1.519(5) . ?
C28 C51 1.556(5) . ?
C29 C36 1.520(5) . ?
C29 C57 1.540(5) . ?
C29 C78 1.570(5) . ?
N30 C69 1.380(5) . ?
C31 C32 1.438(5) . ?
C32 C54 1.391(5) . ?
C32 C72 1.424(6) . ?
C34 C54 1.388(5) . ?
C34 C75 1.422(5) . ?
C34 C39 1.439(5) . ?
C35 C43 1.396(5) . ?
C36 C38 1.405(5) . ?
C37 C58 1.354(5) . ?
C38 C43 1.380(5) . ?
C40 C71 1.433(5) . ?
C40 C50 1.453(5) . ?
C41 N52 1.286(5) . ?
C41 C69 1.424(5) . ?
C42 C98 1.404(6) . ?
C44 C85 1.367(6) . ?
C45 C50 1.372(5) . ?
C47 C71 1.429(5) . ?
C49 C59 1.401(5) . ?
C51 C56 1.543(5) . ?
C56 C63 1.518(6) . ?
C57 C61 1.519(6) . ?
C58 C3 1.419(5) . ?
C60 C72 1.344(6) . ?
C60 C62 1.414(6) . ?
C64 C77 1.368(7) . ?
C75 C98 1.357(6) . ?
C77 C85 1.377(7) . ?
C78 C0AA 1.483(7) . ?
C78 C1 1.52(2) . ?
C5 C7 1.3900 . ?
C5 C9 1.3900 . ?
C7 C4 1.3900 . ?
C4 C6 1.3900 . ?
C6 C11 1.3900 . ?
C11 C9 1.3900 . ?
C12 C16 1.3900 . ?
C12 C15 1.3900 . ?
C16 C14 1.3900 . ?
C14 C8 1.3900 . ?
C8 C10 1.3900 . ?
C10 C15 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 175.11(11) . . ?
O1 U1 N6 92.47(11) . . ?
O2 U1 N6 91.53(11) . . ?
O1 U1 N22 90.05(11) . . ?
O2 U1 N22 93.96(11) . . ?
N6 U1 N22 70.05(10) . . ?
O1 U1 N7 84.37(11) . . ?
O2 U1 N7 94.43(11) . . ?
N6 U1 N7 69.24(10) . . ?
N22 U1 N7 138.57(10) . . ?
O1 U1 N4 84.92(11) . . ?
O2 U1 N4 93.88(10) . . ?
N6 U1 N4 139.18(10) . . ?
N22 U1 N4 69.22(10) . . ?
N7 U1 N4 150.05(10) . . ?
O1 U1 N5 88.97(10) . . ?
O2 U1 N5 86.15(10) . . ?
N6 U1 N5 141.51(10) . . ?
N22 U1 N5 148.44(10) . . ?
N7 U1 N5 72.65(9) . . ?
N4 U1 N5 79.27(9) . . ?
C48 N3 C50 120.3(3) . . ?
C49 N4 C23 115.4(3) . . ?
C49 N4 U1 111.5(2) . . ?
C23 N4 U1 128.8(2) . . ?
C44 N5 C7AA 117.2(3) . . ?
C44 N5 U1 121.3(2) . . ?
C7AA N5 U1 121.6(3) . . ?
C36 N6 C35 106.9(3) . . ?
C36 N6 U1 139.2(2) . . ?
C35 N6 U1 113.8(2) . . ?
C1BA N7 C26 116.2(3) . . ?
C1BA N7 U1 112.2(2) . . ?
C26 N7 U1 127.0(2) . . ?
C6AA N0AA C2AA 111.3(3) . . ?
N7 C1BA C35 122.9(4) . . ?
C25 C1AA C71 122.0(3) . . ?
C9AA C2AA N0AA 105.9(3) . . ?
C9AA C2AA C48 135.6(4) . . ?
N0AA C2AA C48 118.4(3) . . ?
C39 C3AA C31 121.7(3) . . ?
C47 C13 C45 121.1(4) . . ?
N22 C4AA C68 110.1(3) . . ?
N22 C4AA C29 124.2(3) . . ?
C68 C4AA C29 125.4(3) . . ?
C0BA C5AA C40 121.3(3) . . ?
N0AA C6AA C55 107.0(3) . . ?
N0AA C6AA C51 119.6(3) . . ?
C55 C6AA C51 133.4(4) . . ?
N5 C7AA C64 122.6(4) . . ?
N30 C8AA C53 107.3(3) . . ?
N30 C8AA C51 122.7(3) . . ?
C53 C8AA C51 129.2(3) . . ?
C2AA C9AA C55 108.5(3) . . ?
C5AA C0BA C25 119.7(3) . . ?
C5AA C0BA C26 123.5(3) . . ?
C25 C0BA C26 116.7(3) . . ?
C42 C21 N52 123.1(3) . . ?
C42 C21 C39 119.2(3) . . ?
N52 C21 C39 117.6(3) . . ?
C4AA N22 C59 106.2(3) . . ?
C4AA N22 U1 139.8(2) . . ?
C59 N22 U1 113.1(2) . . ?
C62 C23 N4 119.8(3) . . ?
C62 C23 C31 120.1(4) . . ?
N4 C23 C31 120.1(3) . . ?
C59 C24 C68 106.5(3) . . ?
C1AA C25 C37 120.9(3) . . ?
C1AA C25 C0BA 118.6(3) . . ?
C37 C25 C0BA 120.5(3) . . ?
C3 C26 N7 117.9(3) . . ?
C3 C26 C0BA 120.8(3) . . ?
N7 C26 C0BA 121.3(3) . . ?
C69 C27 C53 107.7(3) . . ?
C46 C28 C51 114.3(3) . . ?
C4AA C29 C36 114.8(3) . . ?
C4AA C29 C57 110.1(3) . . ?
C36 C29 C57 109.3(3) . . ?
C4AA C29 C78 106.9(3) . . ?
C36 C29 C78 106.5(3) . . ?
C57 C29 C78 108.9(3) . . ?
C8AA N30 C69 110.0(3) . . ?
C3AA C31 C23 123.1(3) . . ?
C3AA C31 C32 119.1(3) . . ?
C23 C31 C32 117.7(3) . . ?
C54 C32 C72 121.6(4) . . ?
C54 C32 C31 118.8(4) . . ?
C72 C32 C31 119.6(4) . . ?
C54 C34 C75 121.6(4) . . ?
C54 C34 C39 119.2(3) . . ?
C75 C34 C39 119.2(4) . . ?
N6 C35 C43 109.5(3) . . ?
N6 C35 C1BA 121.6(3) . . ?
C43 C35 C1BA 128.8(4) . . ?
N6 C36 C38 109.4(3) . . ?
N6 C36 C29 126.2(3) . . ?
C38 C36 C29 124.1(3) . . ?
C58 C37 C25 120.4(3) . . ?
C43 C38 C36 107.5(3) . . ?
C3AA C39 C34 118.9(3) . . ?
C3AA C39 C21 122.9(3) . . ?
C34 C39 C21 118.3(3) . . ?
C5AA C40 C71 119.6(3) . . ?
C5AA C40 C50 122.8(3) . . ?
C71 C40 C50 117.6(3) . . ?
N52 C41 C69 123.7(4) . . ?
C21 C42 C98 122.1(4) . . ?
C38 C43 C35 106.6(3) . . ?
N5 C44 C85 123.4(4) . . ?
C50 C45 C13 120.9(4) . . ?
C13 C47 C71 120.7(4) . . ?
N3 C48 C2AA 119.2(3) . . ?
N4 C49 C59 123.2(3) . . ?
C45 C50 N3 122.9(3) . . ?
C45 C50 C40 120.1(4) . . ?
N3 C50 C40 116.9(3) . . ?
C6AA C51 C8AA 106.1(3) . . ?
C6AA C51 C56 109.4(3) . . ?
C8AA C51 C56 110.7(3) . . ?
C6AA C51 C28 108.8(3) . . ?
C8AA C51 C28 110.1(3) . . ?
C56 C51 C28 111.7(3) . . ?
C41 N52 C21 117.4(3) . . ?
C8AA C53 C27 107.9(3) . . ?
C34 C54 C32 122.2(4) . . ?
C6AA C55 C9AA 107.2(4) . . ?
C63 C56 C51 115.0(3) . . ?
C61 C57 C29 115.3(3) . . ?
C37 C58 C3 120.3(4) . . ?
C24 C59 N22 110.1(3) . . ?
C24 C59 C49 128.2(4) . . ?
N22 C59 C49 121.7(3) . . ?
C72 C60 C62 121.0(4) . . ?
C23 C62 C60 121.1(4) . . ?
C77 C64 C7AA 119.1(4) . . ?
C24 C68 C4AA 107.2(3) . . ?
C27 C69 N30 107.1(3) . . ?
C27 C69 C41 130.1(4) . . ?
N30 C69 C41 122.8(3) . . ?
C1AA C71 C40 118.8(3) . . ?
C1AA C71 C47 121.8(3) . . ?
C40 C71 C47 119.4(3) . . ?
C60 C72 C32 120.4(4) . . ?
C98 C75 C34 121.1(4) . . ?
C64 C77 C85 118.9(4) . . ?
C0AA C78 C29 117.8(4) . . ?
C1 C78 C29 118.7(9) . . ?
C44 C85 C77 118.8(4) . . ?
C75 C98 C42 120.2(4) . . ?
C26 C3 C58 121.3(3) . . ?
C7 C5 C9 120.0 . . ?
C4 C7 C5 120.0 . . ?
C7 C4 C6 120.0 . . ?
C11 C6 C4 120.0 . . ?
C6 C11 C9 120.0 . . ?
C11 C9 C5 120.0 . . ?
C16 C12 C15 120.0 . . ?
C14 C16 C12 120.0 . . ?
C16 C14 C8 120.0 . . ?
C10 C8 C14 120.0 . . ?
C8 C10 C15 120.0 . . ?
C10 C15 C12 120.0 . . ?

_refine_diff_density_max         1.212
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.096

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

data_B-thfUVI
_database_code_depnum_ccdc_archive 'CCDC 1430532'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H64 N8 O6 U2, 4(C4 H8 O)'
_chemical_formula_sum            'C82 H96 N8 O10 U2'
_chemical_formula_weight         1829.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 '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'
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                   14.2852(2)
_cell_length_b                   16.2683(3)
_cell_length_c                   17.1398(3)
_cell_angle_alpha                96.866(2)
_cell_angle_beta                 102.0100(10)
_cell_angle_gamma                91.4070(10)
_cell_volume                     3863.08(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    19940
_cell_measurement_theta_min      3.4300
_cell_measurement_theta_max      29.0960

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3510
_exptl_crystal_size_mid          0.1674
_exptl_crystal_size_min          0.0493
_exptl_absorpt_coefficient_mu    4.250
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.67467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_reflns_number            63978
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.896
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15789
_reflns_number_gt                12604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  MERCURY

_refine_special_details          
;
Appropriate restraints were applied to the 1,1 and 1,2 separations
of two lattice THF molecules (O8, C71-74 and O10, C79-82).
The SIMU and DELU commands were applied to all atoms
of all THF molecules.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 145 24 ' '
_platon_squeeze_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)+(0.0459P)²+13.0137P] 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         15789
_refine_ls_number_parameters     919
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7765(4) 0.1566(3) 0.1259(3) 0.0287(11) Uani 1 1 d . . . . .
H1 H 0.7469 0.1427 0.1677 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7227(3) 0.1954(3) 0.0635(3) 0.0308(12) Uani 1 1 d . . . . .
C3 C 0.6272(4) 0.2158(4) 0.0505(4) 0.0451(15) Uani 1 1 d . . . . .
H3 H 0.5845 0.2111 0.0856 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6071(4) 0.2440(4) -0.0228(4) 0.0444(15) Uani 1 1 d . . . . .
H4 H 0.5472 0.2628 -0.0479 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6896(3) 0.2406(3) -0.0544(3) 0.0288(11) Uani 1 1 d . . . . .
C6 C 0.6942(4) 0.2589(3) -0.1382(3) 0.0335(12) Uani 1 1 d . . . . .
C7 C 0.6412(4) 0.3391(4) -0.1541(4) 0.0430(15) Uani 1 1 d . . . . .
H7A H 0.6367 0.3473 -0.2110 0.052 Uiso 1 1 calc R U . . .
H7B H 0.5751 0.3318 -0.1458 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6887(5) 0.4159(4) -0.1012(4) 0.0547(18) Uani 1 1 d . . . . .
H8A H 0.6514 0.4639 -0.1146 0.082 Uiso 1 1 calc R U . . .
H8B H 0.6920 0.4090 -0.0447 0.082 Uiso 1 1 calc R U . . .
H8C H 0.7537 0.4246 -0.1100 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6404(5) 0.1860(4) -0.1982(4) 0.0469(16) Uani 1 1 d . . . . .
H9A H 0.5736 0.1813 -0.1909 0.056 Uiso 1 1 calc R U . . .
H9B H 0.6381 0.1987 -0.2536 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6853(6) 0.1030(4) -0.1890(4) 0.061(2) Uani 1 1 d . . . . .
H10A H 0.6475 0.0600 -0.2288 0.092 Uiso 1 1 calc R U . . .
H10B H 0.7509 0.1065 -0.1976 0.092 Uiso 1 1 calc R U . . .
H10C H 0.6864 0.0890 -0.1348 0.092 Uiso 1 1 calc R U . . .
C11 C 0.7935(4) 0.2700(3) -0.1540(3) 0.0326(12) Uani 1 1 d . . . . .
C12 C 0.8119(4) 0.2926(4) -0.2266(4) 0.0438(15) Uani 1 1 d . . . . .
H12 H 0.7651 0.3017 -0.2725 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9093(4) 0.2990(4) -0.2190(3) 0.0407(14) Uani 1 1 d . . . . .
H13 H 0.9429 0.3141 -0.2579 0.049 Uiso 1 1 calc R U . . .
C14 C 0.9495(4) 0.2788(3) -0.1420(3) 0.0289(11) Uani 1 1 d . . . . .
C15 C 1.0462(4) 0.2799(3) -0.1037(3) 0.0293(11) Uani 1 1 d . . . . .
H15 H 1.0935 0.2933 -0.1325 0.035 Uiso 1 1 calc R U . . .
C16 C 1.1753(3) 0.2665(3) 0.0003(3) 0.0277(11) Uani 1 1 d . . . . .
C17 C 1.2323(4) 0.2228(3) -0.0431(4) 0.0368(13) Uani 1 1 d . . . . .
H17 H 1.2036 0.1892 -0.0919 0.044 Uiso 1 1 calc R U . . .
C18 C 1.3333(4) 0.2267(4) -0.0165(4) 0.0458(16) Uani 1 1 d . . . . .
H18 H 1.3717 0.1964 -0.0478 0.055 Uiso 1 1 calc R U . . .
C19 C 1.3754(4) 0.2734(4) 0.0536(4) 0.0434(15) Uani 1 1 d . . . . .
H19 H 1.4431 0.2753 0.0710 0.052 Uiso 1 1 calc R U . . .
C20 C 1.3202(4) 0.3193(3) 0.1010(4) 0.0342(13) Uani 1 1 d . . . . .
C21 C 1.2172(3) 0.3173(3) 0.0741(3) 0.0241(10) Uani 1 1 d . . . . .
C22 C 1.1645(3) 0.3661(3) 0.1205(3) 0.0232(10) Uani 1 1 d . . . . .
H22 H 1.0970 0.3664 0.1021 0.028 Uiso 1 1 calc R U . . .
C23 C 1.3617(4) 0.3660(4) 0.1737(4) 0.0361(13) Uani 1 1 d . . . . .
H23 H 1.4291 0.3661 0.1921 0.043 Uiso 1 1 calc R U . . .
C24 C 1.2068(3) 0.4141(3) 0.1925(3) 0.0248(10) Uani 1 1 d . . . . .
C25 C 1.3086(3) 0.4127(3) 0.2209(3) 0.0307(12) Uani 1 1 d . . . . .
C26 C 1.3539(4) 0.4581(4) 0.2962(4) 0.0412(14) Uani 1 1 d . . . . .
H26 H 1.4212 0.4564 0.3149 0.049 Uiso 1 1 calc R U . . .
C27 C 1.3019(4) 0.5034(4) 0.3409(4) 0.0432(15) Uani 1 1 d . . . . .
H27 H 1.3330 0.5331 0.3911 0.052 Uiso 1 1 calc R U . . .
C28 C 1.2020(4) 0.5074(3) 0.3143(3) 0.0347(12) Uani 1 1 d . . . . .
H28 H 1.1669 0.5400 0.3468 0.042 Uiso 1 1 calc R U . . .
C29 C 1.1545(3) 0.4650(3) 0.2423(3) 0.0242(10) Uani 1 1 d . . . . .
C30 C 1.0166(3) 0.4955(3) 0.1517(3) 0.0259(11) Uani 1 1 d . . . . .
H30 H 1.0562 0.5019 0.1144 0.031 Uiso 1 1 calc R U . . .
C31 C 0.9196(3) 0.5115(3) 0.1310(3) 0.0242(10) Uani 1 1 d . . . . .
C32 C 0.8669(4) 0.5375(3) 0.0613(3) 0.0302(11) Uani 1 1 d . . . . .
H32 H 0.8890 0.5433 0.0136 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7771(4) 0.5531(3) 0.0743(3) 0.0306(11) Uani 1 1 d . . . . .
H33 H 0.7254 0.5713 0.0370 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7755(3) 0.5372(3) 0.1527(3) 0.0259(11) Uani 1 1 d . . . . .
C35 C 0.6948(4) 0.5569(3) 0.1952(3) 0.0302(12) Uani 1 1 d . . . . .
C36 C 0.5983(4) 0.5349(4) 0.1347(4) 0.0447(15) Uani 1 1 d . . . . .
H36A H 0.5455 0.5528 0.1611 0.054 Uiso 1 1 calc R U . . .
H36B H 0.5961 0.5667 0.0886 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5811(5) 0.4437(5) 0.1031(5) 0.061(2) Uani 1 1 d . . . . .
H37A H 0.5189 0.4347 0.0654 0.092 Uiso 1 1 calc R U . . .
H37B H 0.6319 0.4256 0.0754 0.092 Uiso 1 1 calc R U . . .
H37C H 0.5812 0.4117 0.1481 0.092 Uiso 1 1 calc R U . . .
C38 C 0.7016(4) 0.6517(3) 0.2228(4) 0.0438(15) Uani 1 1 d . . . . .
H38A H 0.6943 0.6811 0.1747 0.053 Uiso 1 1 calc R U . . .
H38B H 0.6473 0.6658 0.2488 0.053 Uiso 1 1 calc R U . . .
C39 C 0.7941(5) 0.6837(4) 0.2807(4) 0.0544(17) Uani 1 1 d . . . . .
H39A H 0.7925 0.7437 0.2950 0.082 Uiso 1 1 calc R U . . .
H39B H 0.8013 0.6564 0.3294 0.082 Uiso 1 1 calc R U . . .
H39C H 0.8484 0.6717 0.2551 0.082 Uiso 1 1 calc R U . . .
C40 C 0.6944(4) 0.5123(3) 0.2672(3) 0.0320(12) Uani 1 1 d . . . . .
C41 C 0.6223(4) 0.5175(4) 0.3124(4) 0.0399(14) Uani 1 1 d . . . . .
H41 H 0.5686 0.5511 0.3041 0.048 Uiso 1 1 calc R U . . .
C42 C 0.6430(4) 0.4659(4) 0.3703(4) 0.0425(15) Uani 1 1 d . . . . .
H42 H 0.6063 0.4558 0.4088 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7295(4) 0.4309(3) 0.3613(3) 0.0312(12) Uani 1 1 d . . . . .
C44 C 0.7789(4) 0.3714(3) 0.4035(3) 0.0298(12) Uani 1 1 d . . . . .
H44 H 0.7536 0.3510 0.4450 0.036 Uiso 1 1 calc R U . . .
C45 C 0.9023(4) 0.2808(3) 0.4330(3) 0.0276(11) Uani 1 1 d . . . . .
C46 C 0.9265(4) 0.2962(3) 0.5153(3) 0.0383(13) Uani 1 1 d . . . . .
H46 H 0.9123 0.3477 0.5415 0.046 Uiso 1 1 calc R U . . .
C47 C 0.9720(5) 0.2368(4) 0.5615(4) 0.0445(15) Uani 1 1 d . . . . .
H47 H 0.9875 0.2486 0.6185 0.053 Uiso 1 1 calc R U . . .
C48 C 0.9939(4) 0.1632(4) 0.5260(3) 0.0413(14) Uani 1 1 d . . . . .
H48 H 1.0253 0.1243 0.5582 0.050 Uiso 1 1 calc R U . . .
C49 C 0.9707(4) 0.1433(3) 0.4413(3) 0.0297(11) Uani 1 1 d . . . . .
C50 C 0.9226(3) 0.2032(3) 0.3918(3) 0.0239(10) Uani 1 1 d . . . . .
C51 C 0.8992(3) 0.1815(3) 0.3081(3) 0.0236(10) Uani 1 1 d . . . . .
H51 H 0.8648 0.2190 0.2757 0.028 Uiso 1 1 calc R U . . .
C52 C 0.9933(4) 0.0688(3) 0.4028(3) 0.0343(12) Uani 1 1 d . . . . .
H52 H 1.0247 0.0298 0.4349 0.041 Uiso 1 1 calc R U . . .
C53 C 0.9246(3) 0.1066(3) 0.2706(3) 0.0238(10) Uani 1 1 d . . . . .
C54 C 0.9727(4) 0.0484(3) 0.3203(3) 0.0288(11) Uani 1 1 d . . . . .
C55 C 1.0008(4) -0.0277(3) 0.2833(3) 0.0372(13) Uani 1 1 d . . . . .
H55 H 1.0300 -0.0672 0.3159 0.045 Uiso 1 1 calc R U . . .
C56 C 0.9861(4) -0.0443(3) 0.2018(3) 0.0369(13) Uani 1 1 d . . . . .
H56 H 1.0066 -0.0945 0.1780 0.044 Uiso 1 1 calc R U . . .
C57 C 0.9407(4) 0.0126(3) 0.1529(3) 0.0300(11) Uani 1 1 d . . . . .
H57 H 0.9317 0.0001 0.0962 0.036 Uiso 1 1 calc R U . . .
C58 C 0.9090(3) 0.0854(3) 0.1840(3) 0.0235(10) Uani 1 1 d . . . . .
C59 C 1.1370(4) 0.0927(3) 0.0850(4) 0.0455(15) Uani 1 1 d . U . . .
H59A H 1.1562 0.1003 0.0339 0.055 Uiso 1 1 calc R U . . .
H59B H 1.1022 0.0381 0.0787 0.055 Uiso 1 1 calc R U . . .
C60 C 1.2225(7) 0.0999(7) 0.1537(8) 0.124(5) Uani 1 1 d . U . . .
H60A H 1.2343 0.0451 0.1725 0.148 Uiso 1 1 calc R U . . .
H60B H 1.2800 0.1189 0.1358 0.148 Uiso 1 1 calc R U . . .
C61 C 1.2053(7) 0.1568(9) 0.2167(6) 0.130(5) Uani 1 1 d . U . . .
H61A H 1.2559 0.2021 0.2301 0.156 Uiso 1 1 calc R U . . .
H61B H 1.2068 0.1288 0.2651 0.156 Uiso 1 1 calc R U . . .
C62 C 1.1140(4) 0.1901(4) 0.1927(3) 0.0407(14) Uani 1 1 d . U . . .
H62A H 1.1200 0.2515 0.2004 0.049 Uiso 1 1 calc R U . . .
H62B H 1.0694 0.1721 0.2252 0.049 Uiso 1 1 calc R U . . .
C63 C 1.1249(4) 0.3126(3) 0.3646(4) 0.0341(12) Uani 1 1 d . U . . .
H63A H 1.1645 0.3238 0.3256 0.041 Uiso 1 1 calc R U . . .
H63B H 1.0822 0.2627 0.3422 0.041 Uiso 1 1 calc R U . . .
C64 C 1.1865(7) 0.3013(6) 0.4441(6) 0.095(3) Uani 1 1 d . U . . .
H64A H 1.1564 0.2585 0.4688 0.114 Uiso 1 1 calc R U . . .
H64B H 1.2501 0.2829 0.4368 0.114 Uiso 1 1 calc R U . . .
C65 C 1.1970(6) 0.3769(6) 0.4938(5) 0.080(3) Uani 1 1 d . U . . .
H65A H 1.2561 0.4081 0.4904 0.097 Uiso 1 1 calc R U . . .
H65B H 1.2008 0.3678 0.5504 0.097 Uiso 1 1 calc R U . . .
C66 C 1.1109(4) 0.4235(4) 0.4644(3) 0.0424(14) Uani 1 1 d . U . . .
H66A H 1.0641 0.4205 0.4994 0.051 Uiso 1 1 calc R U . . .
H66B H 1.1292 0.4825 0.4638 0.051 Uiso 1 1 calc R U . . .
C67 C 0.6066(6) 0.2856(6) 0.5540(6) 0.088(3) Uani 1 1 d . . . . .
H67A H 0.6649 0.3036 0.5956 0.106 Uiso 1 1 calc R U . . .
H67B H 0.6209 0.2365 0.5192 0.106 Uiso 1 1 calc R U . . .
C68 C 0.5280(7) 0.2654(9) 0.5914(8) 0.134(5) Uani 1 1 d . . . . .
H68A H 0.5223 0.2049 0.5933 0.161 Uiso 1 1 calc R U . . .
H68B H 0.5387 0.2943 0.6469 0.161 Uiso 1 1 calc R U . . .
C69 C 0.4431(6) 0.2924(6) 0.5429(6) 0.088(3) Uani 1 1 d . . . . .
H69A H 0.3984 0.3144 0.5764 0.106 Uiso 1 1 calc R U . . .
H69B H 0.4098 0.2466 0.5027 0.106 Uiso 1 1 calc R U . . .
C70 C 0.4797(7) 0.3577(6) 0.5040(6) 0.090(3) Uani 1 1 d . . . . .
H70A H 0.4457 0.3533 0.4469 0.108 Uiso 1 1 calc R U . . .
H70B H 0.4688 0.4127 0.5310 0.108 Uiso 1 1 calc R U . . .
C71 C 0.3862(11) 0.1134(11) 0.6878(9) 0.207(8) Uani 1 1 d D U . . .
H71A H 0.3694 0.1653 0.6645 0.248 Uiso 1 1 calc R U . . .
H71B H 0.4563 0.1078 0.6948 0.248 Uiso 1 1 calc R U . . .
C72 C 0.3581(9) 0.1145(8) 0.7632(8) 0.132(4) Uani 1 1 d D U . . .
H72A H 0.3442 0.1714 0.7838 0.158 Uiso 1 1 calc R U . . .
H72B H 0.4092 0.0939 0.8035 0.158 Uiso 1 1 calc R U . . .
C73 C 0.2706(9) 0.0589(10) 0.7463(9) 0.156(5) Uani 1 1 d D U . . .
H73A H 0.2833 0.0076 0.7717 0.187 Uiso 1 1 calc R U . . .
H73B H 0.2179 0.0869 0.7664 0.187 Uiso 1 1 calc R U . . .
C74 C 0.2477(11) 0.0411(14) 0.6620(10) 0.235(8) Uani 1 1 d D U . . .
H74A H 0.2039 0.0818 0.6378 0.282 Uiso 1 1 calc R U . . .
H74B H 0.2171 -0.0152 0.6451 0.282 Uiso 1 1 calc R U . . .
C75 C 0.3285(13) 1.0784(15) 0.4116(15) 0.226(8) Uani 1 1 d . U . . .
H75A H 0.3281 1.0843 0.3547 0.272 Uiso 1 1 calc R U . . .
H75B H 0.3535 1.1307 0.4464 0.272 Uiso 1 1 calc R U . . .
C76 C 0.3777(17) 1.0076(18) 0.4379(18) 0.249(9) Uani 1 1 d . U . . .
H76A H 0.4128 1.0231 0.4941 0.299 Uiso 1 1 calc R U . . .
H76B H 0.4262 0.9954 0.4049 0.299 Uiso 1 1 calc R U . . .
C77 C 0.325(2) 0.9368(17) 0.4348(18) 0.279(10) Uani 1 1 d . U . . .
H77A H 0.3522 0.9057 0.4797 0.334 Uiso 1 1 calc R U . . .
H77B H 0.3215 0.9010 0.3833 0.334 Uiso 1 1 calc R U . . .
C78 C 0.2214(15) 0.9665(15) 0.4423(15) 0.256(9) Uani 1 1 d . U . . .
H78A H 0.1690 0.9349 0.4022 0.307 Uiso 1 1 calc R U . . .
H78B H 0.2095 0.9666 0.4972 0.307 Uiso 1 1 calc R U . . .
C79 C 0.3761(9) 0.7859(12) 0.7115(11) 0.267(10) Uani 1 1 d D U . . .
H79A H 0.3298 0.8188 0.6785 0.320 Uiso 1 1 calc R U . . .
H79B H 0.3400 0.7419 0.7299 0.320 Uiso 1 1 calc R U . . .
C80 C 0.4450(12) 0.7476(11) 0.6626(11) 0.328(11) Uani 1 1 d D U . . .
H80A H 0.4163 0.7380 0.6042 0.394 Uiso 1 1 calc R U . . .
H80B H 0.4702 0.6956 0.6812 0.394 Uiso 1 1 calc R U . . .
C81 C 0.5205(14) 0.8196(14) 0.6842(13) 0.309(11) Uani 1 1 d D U . . .
H81A H 0.5852 0.7973 0.6912 0.371 Uiso 1 1 calc R U . . .
H81B H 0.5127 0.8539 0.6395 0.371 Uiso 1 1 calc R U . . .
C82 C 0.5131(13) 0.8686(12) 0.7538(13) 0.297(10) Uani 1 1 d D U . . .
H82A H 0.5054 0.9271 0.7440 0.357 Uiso 1 1 calc R U . . .
H82B H 0.5710 0.8658 0.7965 0.357 Uiso 1 1 calc R U . . .
N1 N 0.8654(3) 0.1390(2) 0.1285(2) 0.0232(9) Uani 1 1 d . . . . .
N2 N 0.7604(3) 0.2101(3) -0.0020(3) 0.0262(9) Uani 1 1 d . . . . .
N3 N 0.8766(3) 0.2614(2) -0.1031(3) 0.0267(9) Uani 1 1 d . . . . .
N4 N 1.0743(3) 0.2631(2) -0.0296(2) 0.0239(9) Uani 1 1 d . . . . .
N5 N 1.0539(3) 0.4719(2) 0.2214(2) 0.0239(9) Uani 1 1 d . . . . .
N6 N 0.8618(3) 0.5119(2) 0.1877(2) 0.0241(9) Uani 1 1 d . . . . .
N7 N 0.7598(3) 0.4601(2) 0.2972(3) 0.0267(9) Uani 1 1 d . . . . .
N8 N 0.8594(3) 0.3426(2) 0.3879(2) 0.0259(9) Uani 1 1 d . . . . .
U1 U 0.93385(2) 0.20425(2) 0.02231(2) 0.01987(5) Uani 1 1 d . . . . .
U2 U 0.92750(2) 0.43463(2) 0.29688(2) 0.02131(5) Uani 1 1 d . . . . .
O1 O 0.9332(2) 0.1057(2) -0.0345(2) 0.0288(8) Uani 1 1 d . . . . .
O2 O 0.9420(2) 0.3011(2) 0.0812(2) 0.0256(7) Uani 1 1 d . . . . .
O3 O 0.9063(3) 0.3421(2) 0.2296(2) 0.0287(8) Uani 1 1 d . . . . .
O4 O 0.9574(3) 0.5249(2) 0.3679(2) 0.0305(8) Uani 1 1 d . . . . .
O5 O 1.0785(2) 0.1597(2) 0.1086(2) 0.0288(8) Uani 1 1 d . U . . .
O6 O 1.0697(2) 0.3835(2) 0.3824(2) 0.0292(8) Uani 1 1 d . U . . .
O7 O 0.5779(4) 0.3491(4) 0.5086(3) 0.0737(15) Uani 1 1 d . . . . .
O8 O 0.3379(10) 0.0470(12) 0.6389(8) 0.318(8) Uani 1 1 d D U . . .
O9 O 0.2405(9) 1.0508(11) 0.4229(11) 0.267(7) Uani 1 1 d . U . . .
O10 O 0.4299(10) 0.8362(10) 0.7767(8) 0.303(8) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.302(6) . ?
C1 C2 1.406(7) . ?
C1 H1 0.9500 . ?
C2 N2 1.384(6) . ?
C2 C3 1.391(7) . ?
C3 C4 1.365(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(8) . ?
C4 H4 0.9500 . ?
C5 N2 1.352(6) . ?
C5 C6 1.515(8) . ?
C6 C11 1.508(8) . ?
C6 C9 1.546(7) . ?
C6 C7 1.548(7) . ?
C7 C8 1.508(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.520(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.341(7) . ?
C11 C12 1.412(8) . ?
C12 C13 1.371(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(7) . ?
C13 H13 0.9500 . ?
C14 N3 1.390(6) . ?
C14 C15 1.400(7) . ?
C15 N4 1.314(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(7) . ?
C16 N4 1.425(6) . ?
C16 C21 1.433(7) . ?
C17 C18 1.418(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.356(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.410(8) . ?
C19 H19 0.9500 . ?
C20 C23 1.387(8) . ?
C20 C21 1.446(7) . ?
C21 C22 1.399(7) . ?
C22 C24 1.390(7) . ?
C22 H22 0.9500 . ?
C23 C25 1.394(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.436(7) . ?
C24 C29 1.449(7) . ?
C25 C26 1.425(8) . ?
C26 C27 1.345(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(7) . ?
C28 H28 0.9500 . ?
C29 N5 1.418(6) . ?
C30 N5 1.309(6) . ?
C30 C31 1.396(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(7) . ?
C31 N6 1.399(6) . ?
C32 C33 1.372(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(7) . ?
C33 H33 0.9500 . ?
C34 N6 1.351(6) . ?
C34 C35 1.508(7) . ?
C35 C40 1.506(8) . ?
C35 C38 1.553(7) . ?
C35 C36 1.548(8) . ?
C36 C37 1.514(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.517(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N7 1.342(6) . ?
C40 C41 1.412(8) . ?
C41 C42 1.366(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.403(7) . ?
C42 H42 0.9500 . ?
C43 N7 1.391(6) . ?
C43 C44 1.394(7) . ?
C44 N8 1.319(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(7) . ?
C45 N8 1.415(6) . ?
C45 C50 1.439(7) . ?
C46 C47 1.409(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.351(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.415(8) . ?
C48 H48 0.9500 . ?
C49 C52 1.388(7) . ?
C49 C50 1.459(7) . ?
C50 C51 1.402(7) . ?
C51 C53 1.400(7) . ?
C51 H51 0.9500 . ?
C52 C54 1.379(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.441(7) . ?
C53 C58 1.452(7) . ?
C54 C55 1.428(7) . ?
C55 C56 1.362(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.402(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.366(7) . ?
C57 H57 0.9500 . ?
C58 N1 1.426(6) . ?
C59 O5 1.460(6) . ?
C59 C60 1.501(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.401(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.425(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O5 1.447(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O6 1.451(6) . ?
C63 C64 1.495(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.396(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.491(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O6 1.471(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 O7 1.385(10) . ?
C67 C68 1.453(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.431(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.460(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O7 1.399(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O8 1.361(13) . ?
C71 C72 1.430(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.480(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.407(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 O8 1.428(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.43(3) . ?
C75 O9 1.383(18) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.35(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.59(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O9 1.48(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 O10 1.379(12) . ?
C79 C80 1.5195(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.530(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.377(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 O10 1.435(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
N1 U1 2.559(4) . ?
N2 U1 2.432(4) . ?
N3 U1 2.436(4) . ?
N4 U1 2.566(4) . ?
N5 U2 2.532(4) . ?
N6 U2 2.420(4) . ?
N7 U2 2.442(4) . ?
N8 U2 2.595(4) . ?
U1 O2 1.754(3) . ?
U1 O1 1.772(3) . ?
U1 O5 2.457(3) . ?
U2 O3 1.762(3) . ?
U2 O4 1.774(3) . ?
U2 O6 2.470(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.3(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N2 C2 C3 109.6(5) . . ?
N2 C2 C1 120.6(4) . . ?
C3 C2 C1 129.5(5) . . ?
C4 C3 C2 106.3(5) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
C3 C4 C5 108.4(5) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
N2 C5 C4 109.0(5) . . ?
N2 C5 C6 126.1(5) . . ?
C4 C5 C6 124.6(5) . . ?
C11 C6 C5 115.7(4) . . ?
C11 C6 C9 108.4(5) . . ?
C5 C6 C9 107.3(5) . . ?
C11 C6 C7 108.0(5) . . ?
C5 C6 C7 108.6(5) . . ?
C9 C6 C7 108.7(4) . . ?
C8 C7 C6 114.0(5) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C6 114.1(5) . . ?
C10 C9 H9A 108.7 . . ?
C6 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C6 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 109.6(5) . . ?
N3 C11 C6 126.7(5) . . ?
C12 C11 C6 123.7(5) . . ?
C13 C12 C11 107.8(5) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 106.2(5) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
N3 C14 C15 121.8(4) . . ?
N3 C14 C13 109.4(5) . . ?
C15 C14 C13 128.7(5) . . ?
N4 C15 C14 122.6(5) . . ?
N4 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 N4 119.6(5) . . ?
C17 C16 C21 120.3(5) . . ?
N4 C16 C21 120.1(4) . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C23 C20 C19 122.0(5) . . ?
C23 C20 C21 118.5(5) . . ?
C19 C20 C21 119.5(6) . . ?
C22 C21 C16 123.8(4) . . ?
C22 C21 C20 118.4(5) . . ?
C16 C21 C20 117.7(5) . . ?
C24 C22 C21 122.6(4) . . ?
C24 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C20 C23 C25 122.9(5) . . ?
C20 C23 H23 118.6 . . ?
C25 C23 H23 118.6 . . ?
C22 C24 C25 118.7(5) . . ?
C22 C24 C29 124.2(4) . . ?
C25 C24 C29 117.1(5) . . ?
C23 C25 C26 121.0(5) . . ?
C23 C25 C24 118.7(5) . . ?
C26 C25 C24 120.3(5) . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 121.0(6) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 N5 117.0(5) . . ?
C28 C29 C24 120.1(5) . . ?
N5 C29 C24 122.9(4) . . ?
N5 C30 C31 121.2(5) . . ?
N5 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 130.0(5) . . ?
C32 C31 N6 108.9(4) . . ?
C30 C31 N6 120.7(4) . . ?
C33 C32 C31 107.2(5) . . ?
C33 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
C32 C33 C34 107.6(5) . . ?
C32 C33 H33 126.2 . . ?
C34 C33 H33 126.2 . . ?
N6 C34 C33 109.5(4) . . ?
N6 C34 C35 125.0(5) . . ?
C33 C34 C35 125.0(4) . . ?
C40 C35 C34 115.1(4) . . ?
C40 C35 C38 108.6(5) . . ?
C34 C35 C38 107.9(4) . . ?
C40 C35 C36 108.0(4) . . ?
C34 C35 C36 108.8(5) . . ?
C38 C35 C36 108.3(4) . . ?
C37 C36 C35 114.3(5) . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C35 114.8(5) . . ?
C39 C38 H38A 108.6 . . ?
C35 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C35 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C40 C41 109.3(5) . . ?
N7 C40 C35 126.2(5) . . ?
C41 C40 C35 124.5(5) . . ?
C42 C41 C40 108.3(5) . . ?
C42 C41 H41 125.9 . . ?
C40 C41 H41 125.9 . . ?
C41 C42 C43 105.9(5) . . ?
C41 C42 H42 127.0 . . ?
C43 C42 H42 127.0 . . ?
N7 C43 C44 121.7(5) . . ?
N7 C43 C42 109.7(5) . . ?
C44 C43 C42 128.5(5) . . ?
N8 C44 C43 122.3(5) . . ?
N8 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C46 C45 N8 119.9(5) . . ?
C46 C45 C50 120.6(5) . . ?
N8 C45 C50 119.5(4) . . ?
C45 C46 C47 121.1(5) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 120.9(6) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 121.0(5) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C52 C49 C48 122.4(5) . . ?
C52 C49 C50 118.0(5) . . ?
C48 C49 C50 119.5(5) . . ?
C51 C50 C45 124.6(4) . . ?
C51 C50 C49 118.4(4) . . ?
C45 C50 C49 117.0(4) . . ?
C53 C51 C50 122.4(4) . . ?
C53 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C54 C52 C49 123.5(5) . . ?
C54 C52 H52 118.2 . . ?
C49 C52 H52 118.2 . . ?
C51 C53 C54 118.5(5) . . ?
C51 C53 C58 123.8(4) . . ?
C54 C53 C58 117.7(4) . . ?
C52 C54 C55 121.5(5) . . ?
C52 C54 C53 119.1(5) . . ?
C55 C54 C53 119.4(5) . . ?
C56 C55 C54 120.7(5) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 122.3(5) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C57 C58 N1 117.4(4) . . ?
C57 C58 C53 119.6(4) . . ?
N1 C58 C53 123.0(4) . . ?
O5 C59 C60 103.3(6) . . ?
O5 C59 H59A 111.1 . . ?
C60 C59 H59A 111.1 . . ?
O5 C59 H59B 111.1 . . ?
C60 C59 H59B 111.1 . . ?
H59A C59 H59B 109.1 . . ?
C61 C60 C59 109.3(7) . . ?
C61 C60 H60A 109.8 . . ?
C59 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?
C60 C61 C62 109.2(8) . . ?
C60 C61 H61A 109.8 . . ?
C62 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
C62 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 O5 107.2(6) . . ?
C61 C62 H62A 110.3 . . ?
O5 C62 H62A 110.3 . . ?
C61 C62 H62B 110.3 . . ?
O5 C62 H62B 110.3 . . ?
H62A C62 H62B 108.5 . . ?
O6 C63 C64 104.2(5) . . ?
O6 C63 H63A 110.9 . . ?
C64 C63 H63A 110.9 . . ?
O6 C63 H63B 110.9 . . ?
C64 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
C65 C64 C63 108.4(6) . . ?
C65 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
C65 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C64 C65 C66 106.3(6) . . ?
C64 C65 H65A 110.5 . . ?
C66 C65 H65A 110.5 . . ?
C64 C65 H65B 110.5 . . ?
C66 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
O6 C66 C65 105.8(5) . . ?
O6 C66 H66A 110.6 . . ?
C65 C66 H66A 110.6 . . ?
O6 C66 H66B 110.6 . . ?
C65 C66 H66B 110.6 . . ?
H66A C66 H66B 108.7 . . ?
O7 C67 C68 107.0(8) . . ?
O7 C67 H67A 110.3 . . ?
C68 C67 H67A 110.3 . . ?
O7 C67 H67B 110.3 . . ?
C68 C67 H67B 110.3 . . ?
H67A C67 H67B 108.6 . . ?
C69 C68 C67 106.4(8) . . ?
C69 C68 H68A 110.4 . . ?
C67 C68 H68A 110.4 . . ?
C69 C68 H68B 110.4 . . ?
C67 C68 H68B 110.4 . . ?
H68A C68 H68B 108.6 . . ?
C68 C69 C70 103.2(8) . . ?
C68 C69 H69A 111.1 . . ?
C70 C69 H69A 111.1 . . ?
C68 C69 H69B 111.1 . . ?
C70 C69 H69B 111.1 . . ?
H69A C69 H69B 109.1 . . ?
O7 C70 C69 108.9(7) . . ?
O7 C70 H70A 109.9 . . ?
C69 C70 H70A 109.9 . . ?
O7 C70 H70B 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O8 C71 C72 106.4(11) . . ?
O8 C71 H71A 110.5 . . ?
C72 C71 H71A 110.5 . . ?
O8 C71 H71B 110.5 . . ?
C72 C71 H71B 110.5 . . ?
H71A C71 H71B 108.6 . . ?
C71 C72 C73 105.2(11) . . ?
C71 C72 H72A 110.7 . . ?
C73 C72 H72A 110.7 . . ?
C71 C72 H72B 110.7 . . ?
C73 C72 H72B 110.7 . . ?
H72A C72 H72B 108.8 . . ?
C74 C73 C72 104.2(12) . . ?
C74 C73 H73A 110.9 . . ?
C72 C73 H73A 110.9 . . ?
C74 C73 H73B 110.9 . . ?
C72 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C73 C74 O8 104.3(12) . . ?
C73 C74 H74A 110.9 . . ?
O8 C74 H74A 110.9 . . ?
C73 C74 H74B 110.9 . . ?
O8 C74 H74B 110.9 . . ?
H74A C74 H74B 108.9 . . ?
C76 C75 O9 94.8(19) . . ?
C76 C75 H75A 112.8 . . ?
O9 C75 H75A 112.8 . . ?
C76 C75 H75B 112.8 . . ?
O9 C75 H75B 112.8 . . ?
H75A C75 H75B 110.2 . . ?
C75 C76 C77 118(3) . . ?
C75 C76 H76A 107.9 . . ?
C77 C76 H76A 107.9 . . ?
C75 C76 H76B 107.9 . . ?
C77 C76 H76B 107.9 . . ?
H76A C76 H76B 107.2 . . ?
C76 C77 C78 105(2) . . ?
C76 C77 H77A 110.8 . . ?
C78 C77 H77A 110.8 . . ?
C76 C77 H77B 110.8 . . ?
C78 C77 H77B 110.8 . . ?
H77A C77 H77B 108.9 . . ?
O9 C78 C77 93.7(18) . . ?
O9 C78 H78A 113.0 . . ?
C77 C78 H78A 113.0 . . ?
O9 C78 H78B 113.0 . . ?
C77 C78 H78B 113.0 . . ?
H78A C78 H78B 110.4 . . ?
O10 C79 C80 107.5(6) . . ?
O10 C79 H79A 110.2 . . ?
C80 C79 H79A 110.2 . . ?
O10 C79 H79B 110.2 . . ?
C80 C79 H79B 110.2 . . ?
H79A C79 H79B 108.5 . . ?
C79 C80 C81 96.6(8) . . ?
C79 C80 H80A 112.4 . . ?
C81 C80 H80A 112.4 . . ?
C79 C80 H80B 112.4 . . ?
C81 C80 H80B 112.4 . . ?
H80A C80 H80B 110.0 . . ?
C82 C81 C80 111.8(8) . . ?
C82 C81 H81A 109.3 . . ?
C80 C81 H81A 109.3 . . ?
C82 C81 H81B 109.3 . . ?
C80 C81 H81B 109.3 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 O10 105.8(4) . . ?
C81 C82 H82A 110.6 . . ?
O10 C82 H82A 110.6 . . ?
C81 C82 H82B 110.6 . . ?
O10 C82 H82B 110.6 . . ?
H82A C82 H82B 108.7 . . ?
C1 N1 C58 118.8(4) . . ?
C1 N1 U1 111.8(3) . . ?
C58 N1 U1 129.3(3) . . ?
C5 N2 C2 106.8(4) . . ?
C5 N2 U1 137.9(3) . . ?
C2 N2 U1 113.4(3) . . ?
C11 N3 C14 107.0(4) . . ?
C11 N3 U1 138.9(4) . . ?
C14 N3 U1 113.1(3) . . ?
C15 N4 C16 115.6(4) . . ?
C15 N4 U1 111.1(3) . . ?
C16 N4 U1 132.2(3) . . ?
C30 N5 C29 118.6(4) . . ?
C30 N5 U2 112.3(3) . . ?
C29 N5 U2 128.9(3) . . ?
C34 N6 C31 106.8(4) . . ?
C34 N6 U2 138.0(3) . . ?
C31 N6 U2 112.3(3) . . ?
C40 N7 C43 106.8(4) . . ?
C40 N7 U2 137.5(3) . . ?
C43 N7 U2 112.8(3) . . ?
C44 N8 C45 117.6(4) . . ?
C44 N8 U2 110.4(3) . . ?
C45 N8 U2 130.7(3) . . ?
O2 U1 O1 176.44(15) . . ?
O2 U1 N2 88.20(14) . . ?
O1 U1 N2 95.22(15) . . ?
O2 U1 N3 93.44(15) . . ?
O1 U1 N3 88.61(15) . . ?
N2 U1 N3 70.68(14) . . ?
O2 U1 O5 91.95(14) . . ?
O1 U1 O5 84.67(14) . . ?
N2 U1 O5 146.16(13) . . ?
N3 U1 O5 142.96(13) . . ?
O2 U1 N1 89.47(14) . . ?
O1 U1 N1 90.89(14) . . ?
N2 U1 N1 68.50(13) . . ?
N3 U1 N1 138.95(13) . . ?
O5 U1 N1 77.66(12) . . ?
O2 U1 N4 84.72(14) . . ?
O1 U1 N4 93.31(14) . . ?
N2 U1 N4 138.63(13) . . ?
N3 U1 N4 69.15(13) . . ?
O5 U1 N4 74.92(12) . . ?
N1 U1 N4 151.73(13) . . ?
O3 U2 O4 175.61(16) . . ?
O3 U2 N6 89.75(15) . . ?
O4 U2 N6 93.52(15) . . ?
O3 U2 N7 96.77(15) . . ?
O4 U2 N7 87.10(15) . . ?
N6 U2 N7 70.19(13) . . ?
O3 U2 O6 93.37(14) . . ?
O4 U2 O6 82.32(14) . . ?
N6 U2 O6 148.70(12) . . ?
N7 U2 O6 139.92(13) . . ?
O3 U2 N5 86.05(14) . . ?
O4 U2 N5 92.41(14) . . ?
N6 U2 N5 68.67(13) . . ?
N7 U2 N5 138.74(13) . . ?
O6 U2 N5 80.48(12) . . ?
O3 U2 N8 81.95(14) . . ?
O4 U2 N8 97.63(14) . . ?
N6 U2 N8 136.24(13) . . ?
N7 U2 N8 68.31(13) . . ?
O6 U2 N8 74.94(12) . . ?
N5 U2 N8 151.85(13) . . ?
C62 O5 C59 109.2(4) . . ?
C62 O5 U1 125.5(3) . . ?
C59 O5 U1 125.1(3) . . ?
C63 O6 C66 108.8(4) . . ?
C63 O6 U2 128.8(3) . . ?
C66 O6 U2 122.3(3) . . ?
C70 O7 C67 108.3(7) . . ?
C71 O8 C74 104.9(13) . . ?
C75 O9 C78 123.4(19) . . ?
C79 O10 C82 108.4(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 5.6(8) . . . . ?
N1 C1 C2 C3 177.8(6) . . . . ?
N2 C2 C3 C4 -0.7(7) . . . . ?
C1 C2 C3 C4 -173.5(6) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 N2 0.4(7) . . . . ?
C3 C4 C5 C6 174.0(5) . . . . ?
N2 C5 C6 C11 -20.4(8) . . . . ?
C4 C5 C6 C11 167.1(5) . . . . ?
N2 C5 C6 C9 100.7(6) . . . . ?
C4 C5 C6 C9 -71.8(7) . . . . ?
N2 C5 C6 C7 -142.0(5) . . . . ?
C4 C5 C6 C7 45.5(7) . . . . ?
C11 C6 C7 C8 -60.4(7) . . . . ?
C5 C6 C7 C8 65.7(6) . . . . ?
C9 C6 C7 C8 -177.9(5) . . . . ?
C11 C6 C9 C10 62.8(7) . . . . ?
C5 C6 C9 C10 -62.8(7) . . . . ?
C7 C6 C9 C10 180.0(6) . . . . ?
C5 C6 C11 N3 3.4(8) . . . . ?
C9 C6 C11 N3 -117.1(6) . . . . ?
C7 C6 C11 N3 125.2(6) . . . . ?
C5 C6 C11 C12 -175.9(5) . . . . ?
C9 C6 C11 C12 63.6(7) . . . . ?
C7 C6 C11 C12 -54.0(7) . . . . ?
N3 C11 C12 C13 -0.9(7) . . . . ?
C6 C11 C12 C13 178.4(5) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
C12 C13 C14 N3 -0.8(7) . . . . ?
C12 C13 C14 C15 -176.7(6) . . . . ?
N3 C14 C15 N4 1.3(8) . . . . ?
C13 C14 C15 N4 176.8(5) . . . . ?
N4 C16 C17 C18 178.0(5) . . . . ?
C21 C16 C17 C18 0.0(8) . . . . ?
C16 C17 C18 C19 0.8(9) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C18 C19 C20 C23 178.5(6) . . . . ?
C18 C19 C20 C21 -0.8(9) . . . . ?
C17 C16 C21 C22 177.7(5) . . . . ?
N4 C16 C21 C22 -0.4(7) . . . . ?
C17 C16 C21 C20 -1.1(7) . . . . ?
N4 C16 C21 C20 -179.2(4) . . . . ?
C23 C20 C21 C22 3.3(7) . . . . ?
C19 C20 C21 C22 -177.4(5) . . . . ?
C23 C20 C21 C16 -177.8(5) . . . . ?
C19 C20 C21 C16 1.5(7) . . . . ?
C16 C21 C22 C24 179.1(4) . . . . ?
C20 C21 C22 C24 -2.1(7) . . . . ?
C19 C20 C23 C25 179.0(5) . . . . ?
C21 C20 C23 C25 -1.7(8) . . . . ?
C21 C22 C24 C25 -0.8(7) . . . . ?
C21 C22 C24 C29 -179.7(4) . . . . ?
C20 C23 C25 C26 178.4(5) . . . . ?
C20 C23 C25 C24 -1.2(8) . . . . ?
C22 C24 C25 C23 2.5(7) . . . . ?
C29 C24 C25 C23 -178.5(5) . . . . ?
C22 C24 C25 C26 -177.1(5) . . . . ?
C29 C24 C25 C26 1.9(7) . . . . ?
C23 C25 C26 C27 179.6(5) . . . . ?
C24 C25 C26 C27 -0.8(8) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C27 C28 C29 N5 179.1(5) . . . . ?
C27 C28 C29 C24 0.8(8) . . . . ?
C22 C24 C29 C28 177.1(5) . . . . ?
C25 C24 C29 C28 -1.8(7) . . . . ?
C22 C24 C29 N5 -1.1(7) . . . . ?
C25 C24 C29 N5 180.0(4) . . . . ?
N5 C30 C31 C32 179.4(5) . . . . ?
N5 C30 C31 N6 7.3(7) . . . . ?
C30 C31 C32 C33 -173.4(5) . . . . ?
N6 C31 C32 C33 -0.6(6) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C32 C33 C34 N6 -0.3(6) . . . . ?
C32 C33 C34 C35 171.7(5) . . . . ?
N6 C34 C35 C40 -26.9(7) . . . . ?
C33 C34 C35 C40 162.3(5) . . . . ?
N6 C34 C35 C38 94.5(6) . . . . ?
C33 C34 C35 C38 -76.3(6) . . . . ?
N6 C34 C35 C36 -148.2(5) . . . . ?
C33 C34 C35 C36 41.0(7) . . . . ?
C40 C35 C36 C37 -61.9(6) . . . . ?
C34 C35 C36 C37 63.7(6) . . . . ?
C38 C35 C36 C37 -179.3(5) . . . . ?
C40 C35 C38 C39 64.7(6) . . . . ?
C34 C35 C38 C39 -60.6(7) . . . . ?
C36 C35 C38 C39 -178.2(5) . . . . ?
C34 C35 C40 N7 2.3(8) . . . . ?
C38 C35 C40 N7 -118.6(6) . . . . ?
C36 C35 C40 N7 124.1(6) . . . . ?
C34 C35 C40 C41 -175.8(5) . . . . ?
C38 C35 C40 C41 63.2(7) . . . . ?
C36 C35 C40 C41 -54.0(7) . . . . ?
N7 C40 C41 C42 -1.4(7) . . . . ?
C35 C40 C41 C42 177.0(5) . . . . ?
C40 C41 C42 C43 1.5(7) . . . . ?
C41 C42 C43 N7 -1.1(7) . . . . ?
C41 C42 C43 C44 -176.9(6) . . . . ?
N7 C43 C44 N8 3.5(8) . . . . ?
C42 C43 C44 N8 178.8(5) . . . . ?
N8 C45 C46 C47 -178.0(5) . . . . ?
C50 C45 C46 C47 0.2(9) . . . . ?
C45 C46 C47 C48 0.6(10) . . . . ?
C46 C47 C48 C49 -0.8(10) . . . . ?
C47 C48 C49 C52 179.1(6) . . . . ?
C47 C48 C49 C50 0.2(9) . . . . ?
C46 C45 C50 C51 178.9(5) . . . . ?
N8 C45 C50 C51 -2.9(7) . . . . ?
C46 C45 C50 C49 -0.8(7) . . . . ?
N8 C45 C50 C49 177.4(4) . . . . ?
C52 C49 C50 C51 1.9(7) . . . . ?
C48 C49 C50 C51 -179.1(5) . . . . ?
C52 C49 C50 C45 -178.3(5) . . . . ?
C48 C49 C50 C45 0.6(7) . . . . ?
C45 C50 C51 C53 176.9(5) . . . . ?
C49 C50 C51 C53 -3.4(7) . . . . ?
C48 C49 C52 C54 -179.0(5) . . . . ?
C50 C49 C52 C54 -0.1(8) . . . . ?
C50 C51 C53 C54 2.9(7) . . . . ?
C50 C51 C53 C58 -174.4(4) . . . . ?
C49 C52 C54 C55 177.6(5) . . . . ?
C49 C52 C54 C53 -0.3(8) . . . . ?
C51 C53 C54 C52 -1.0(7) . . . . ?
C58 C53 C54 C52 176.5(5) . . . . ?
C51 C53 C54 C55 -179.0(5) . . . . ?
C58 C53 C54 C55 -1.5(7) . . . . ?
C52 C54 C55 C56 -175.2(6) . . . . ?
C53 C54 C55 C56 2.7(8) . . . . ?
C54 C55 C56 C57 -1.7(9) . . . . ?
C55 C56 C57 C58 -0.5(9) . . . . ?
C56 C57 C58 N1 178.9(5) . . . . ?
C56 C57 C58 C53 1.7(8) . . . . ?
C51 C53 C58 C57 176.7(5) . . . . ?
C54 C53 C58 C57 -0.7(7) . . . . ?
C51 C53 C58 N1 -0.4(7) . . . . ?
C54 C53 C58 N1 -177.7(4) . . . . ?
O5 C59 C60 C61 9.4(13) . . . . ?
C59 C60 C61 C62 -1.9(16) . . . . ?
C60 C61 C62 O5 -6.7(14) . . . . ?
O6 C63 C64 C65 -23.7(10) . . . . ?
C63 C64 C65 C66 26.0(11) . . . . ?
C64 C65 C66 O6 -18.1(10) . . . . ?
O7 C67 C68 C69 23.1(14) . . . . ?
C67 C68 C69 C70 -24.8(14) . . . . ?
C68 C69 C70 O7 18.4(13) . . . . ?
O8 C71 C72 C73 -16(2) . . . . ?
C71 C72 C73 C74 -9(2) . . . . ?
C72 C73 C74 O8 29(2) . . . . ?
O9 C75 C76 C77 22(4) . . . . ?
C75 C76 C77 C78 -27(4) . . . . ?
C76 C77 C78 O9 16(3) . . . . ?
O10 C79 C80 C81 -30(2) . . . . ?
C79 C80 C81 C82 21(3) . . . . ?
C80 C81 C82 O10 -5(3) . . . . ?
C2 C1 N1 C58 -167.5(5) . . . . ?
C2 C1 N1 U1 9.4(6) . . . . ?
C57 C58 N1 C1 118.5(5) . . . . ?
C53 C58 N1 C1 -64.4(6) . . . . ?
C57 C58 N1 U1 -57.8(6) . . . . ?
C53 C58 N1 U1 119.3(4) . . . . ?
C4 C5 N2 C2 -0.8(6) . . . . ?
C6 C5 N2 C2 -174.3(5) . . . . ?
C4 C5 N2 U1 -163.4(4) . . . . ?
C6 C5 N2 U1 23.1(8) . . . . ?
C3 C2 N2 C5 0.9(6) . . . . ?
C1 C2 N2 C5 174.5(5) . . . . ?
C3 C2 N2 U1 168.3(4) . . . . ?
C1 C2 N2 U1 -18.1(6) . . . . ?
C12 C11 N3 C14 0.4(6) . . . . ?
C6 C11 N3 C14 -178.9(5) . . . . ?
C12 C11 N3 U1 -166.4(4) . . . . ?
C6 C11 N3 U1 14.2(9) . . . . ?
C15 C14 N3 C11 176.5(5) . . . . ?
C13 C14 N3 C11 0.2(6) . . . . ?
C15 C14 N3 U1 -12.9(6) . . . . ?
C13 C14 N3 U1 170.9(4) . . . . ?
C14 C15 N4 C16 179.7(5) . . . . ?
C14 C15 N4 U1 10.3(6) . . . . ?
C17 C16 N4 C15 -52.2(6) . . . . ?
C21 C16 N4 C15 125.9(5) . . . . ?
C17 C16 N4 U1 114.4(5) . . . . ?
C21 C16 N4 U1 -67.5(6) . . . . ?
C31 C30 N5 C29 -173.5(4) . . . . ?
C31 C30 N5 U2 10.6(6) . . . . ?
C28 C29 N5 C30 126.2(5) . . . . ?
C24 C29 N5 C30 -55.6(6) . . . . ?
C28 C29 N5 U2 -58.7(6) . . . . ?
C24 C29 N5 U2 119.5(4) . . . . ?
C33 C34 N6 C31 0.0(5) . . . . ?
C35 C34 N6 C31 -172.0(4) . . . . ?
C33 C34 N6 U2 -158.1(4) . . . . ?
C35 C34 N6 U2 30.0(8) . . . . ?
C32 C31 N6 C34 0.4(5) . . . . ?
C30 C31 N6 C34 174.0(4) . . . . ?
C32 C31 N6 U2 164.7(3) . . . . ?
C30 C31 N6 U2 -21.7(5) . . . . ?
C41 C40 N7 C43 0.7(6) . . . . ?
C35 C40 N7 C43 -177.7(5) . . . . ?
C41 C40 N7 U2 -157.7(4) . . . . ?
C35 C40 N7 U2 24.0(9) . . . . ?
C44 C43 N7 C40 176.4(5) . . . . ?
C42 C43 N7 C40 0.3(6) . . . . ?
C44 C43 N7 U2 -19.3(6) . . . . ?
C42 C43 N7 U2 164.6(4) . . . . ?
C43 C44 N8 C45 -178.4(5) . . . . ?
C43 C44 N8 U2 13.2(6) . . . . ?
C46 C45 N8 C44 -57.3(7) . . . . ?
C50 C45 N8 C44 124.4(5) . . . . ?
C46 C45 N8 U2 108.2(5) . . . . ?
C50 C45 N8 U2 -70.0(6) . . . . ?
C61 C62 O5 C59 12.9(8) . . . . ?
C61 C62 O5 U1 -172.3(7) . . . . ?
C60 C59 O5 C62 -13.5(8) . . . . ?
C60 C59 O5 U1 171.8(6) . . . . ?
C64 C63 O6 C66 11.7(7) . . . . ?
C64 C63 O6 U2 -167.4(5) . . . . ?
C65 C66 O6 C63 3.3(7) . . . . ?
C65 C66 O6 U2 -177.6(5) . . . . ?
C69 C70 O7 C67 -4.5(11) . . . . ?
C68 C67 O7 C70 -11.3(12) . . . . ?
C72 C71 O8 C74 34(2) . . . . ?
C73 C74 O8 C71 -40(2) . . . . ?
C76 C75 O9 C78 -9(3) . . . . ?
C77 C78 O9 C75 -4(3) . . . . ?
C80 C79 O10 C82 31(2) . . . . ?
C81 C82 O10 C79 -16(3) . . . . ?

_refine_diff_density_max         1.872
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.121

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_M-thfUVI
_database_code_depnum_ccdc_archive 'CCDC 1430533'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H74 N8 O5 U'
_chemical_formula_weight         1345.41

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'
K K 0.2009 0.2494 '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                   12.1947(2)
_cell_length_b                   13.7113(2)
_cell_length_c                   22.6712(3)
_cell_angle_alpha                77.0500(10)
_cell_angle_beta                 80.0690(10)
_cell_angle_gamma                71.2380(10)
_cell_volume                     3477.26(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    29618
_cell_measurement_theta_min      3.5740
_cell_measurement_theta_max      29.4440

_exptl_crystal_description       'yellow block'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8661
_exptl_crystal_size_mid          0.2240
_exptl_crystal_size_min          0.1574
_exptl_absorpt_coefficient_mu    2.440
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_reflns_number            15937
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15937
_reflns_number_gt                14537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 2015'
_computing_publication_material  POV-Ray
_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)+(0.0464P)²+3.7455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15937
_refine_ls_number_parameters     788
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0791
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.010
_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 0.9662(3) 0.8806(2) 0.36354(13) 0.0279(6) Uani 1 1 d . . . . .
C2 C 0.8753(3) 0.8391(3) 0.34343(16) 0.0366(7) Uani 1 1 d . . . . .
H2A H 0.8580 0.8764 0.3028 0.044 Uiso 1 1 calc R U . . .
H2B H 0.9114 0.7657 0.3409 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7608(3) 0.8492(3) 0.3843(2) 0.0495(9) Uani 1 1 d . . . . .
H3A H 0.7742 0.8011 0.4221 0.074 Uiso 1 1 calc R U . . .
H3B H 0.7066 0.8335 0.3645 0.074 Uiso 1 1 calc R U . . .
H3C H 0.7292 0.9194 0.3922 0.074 Uiso 1 1 calc R U . . .
C4 C 0.9910(3) 0.8251(3) 0.42952(15) 0.0363(7) Uani 1 1 d . . . . .
H4A H 0.9184 0.8409 0.4559 0.044 Uiso 1 1 calc R U . . .
H4B H 1.0171 0.7500 0.4306 0.044 Uiso 1 1 calc R U . . .
C5 C 1.0806(4) 0.8540(3) 0.45538(17) 0.0468(9) Uani 1 1 d . . . . .
H5A H 1.1504 0.8461 0.4275 0.070 Uiso 1 1 calc R U . . .
H5B H 1.0979 0.8087 0.4937 0.070 Uiso 1 1 calc R U . . .
H5C H 1.0501 0.9253 0.4613 0.070 Uiso 1 1 calc R U . . .
C6 C 0.9144(3) 0.9980(2) 0.36065(13) 0.0259(6) Uani 1 1 d . . . . .
C7 C 0.8468(3) 1.0483(3) 0.40813(15) 0.0340(7) Uani 1 1 d . . . . .
H7 H 0.8315 1.0162 0.4481 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8072(3) 1.1538(3) 0.38468(14) 0.0328(7) Uani 1 1 d . . . . .
H8 H 0.7602 1.2064 0.4055 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8517(3) 1.1658(2) 0.32347(14) 0.0280(6) Uani 1 1 d . . . . .
C10 C 0.8268(3) 1.2556(2) 0.27762(14) 0.0285(6) Uani 1 1 d . . . . .
H10 H 0.7781 1.3186 0.2878 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8199(3) 1.3399(2) 0.17605(13) 0.0250(6) Uani 1 1 d . . . . .
C12 C 0.7506(3) 1.3263(2) 0.13887(15) 0.0330(7) Uani 1 1 d . . . . .
H12 H 0.7406 1.2607 0.1426 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6938(3) 1.4101(3) 0.09474(16) 0.0356(7) Uani 1 1 d . . . . .
H13 H 0.6476 1.3987 0.0699 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7065(3) 1.5065(2) 0.08859(15) 0.0325(7) Uani 1 1 d . . . . .
H14 H 0.6672 1.5613 0.0603 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7792(3) 1.5248(2) 0.12490(14) 0.0272(6) Uani 1 1 d . . . . .
C16 C 0.8382(3) 1.4409(2) 0.16977(13) 0.0245(6) Uani 1 1 d . . . . .
C17 C 0.7958(3) 1.6233(2) 0.11786(14) 0.0306(6) Uani 1 1 d . . . . .
H17 H 0.7562 1.6782 0.0897 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9116(3) 1.4596(2) 0.20405(13) 0.0254(6) Uani 1 1 d . . . . .
H18 H 0.9489 1.4057 0.2334 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9306(3) 1.5582(2) 0.19526(14) 0.0276(6) Uani 1 1 d . . . . .
C20 C 0.8695(3) 1.6415(2) 0.15156(15) 0.0307(6) Uani 1 1 d . . . . .
C21 C 0.8862(3) 1.7427(2) 0.14290(17) 0.0382(8) Uani 1 1 d . . . . .
H21 H 0.8475 1.7972 0.1142 0.046 Uiso 1 1 calc R U . . .
C22 C 0.9582(4) 1.7592(3) 0.17634(18) 0.0447(9) Uani 1 1 d . . . . .
H22 H 0.9665 1.8258 0.1713 0.054 Uiso 1 1 calc R U . . .
C23 C 1.0210(3) 1.6771(3) 0.21879(17) 0.0389(8) Uani 1 1 d . . . . .
H23 H 1.0716 1.6899 0.2404 0.047 Uiso 1 1 calc R U . . .
C24 C 1.0085(3) 1.5786(2) 0.22869(15) 0.0316(7) Uani 1 1 d . . . . .
C25 C 1.1114(3) 1.5064(3) 0.31347(17) 0.0399(8) Uani 1 1 d . . . . .
H25 H 1.0906 1.5733 0.3225 0.048 Uiso 1 1 calc R U . . .
C26 C 1.1841(3) 1.4207(3) 0.35083(17) 0.0403(8) Uani 1 1 d . . . . .
C27 C 1.2319(5) 1.4124(4) 0.4033(2) 0.0625(13) Uani 1 1 d . . . . .
H27 H 1.2256 1.4674 0.4226 0.075 Uiso 1 1 calc R U . . .
C28 C 1.2917(4) 1.3067(3) 0.42232(19) 0.0555(11) Uani 1 1 d . . . . .
H28 H 1.3319 1.2792 0.4565 0.067 Uiso 1 1 calc R U . . .
C29 C 1.2802(3) 1.2508(3) 0.38141(15) 0.0341(7) Uani 1 1 d . . . . .
C30 C 1.3263(3) 1.1359(3) 0.37759(15) 0.0337(7) Uani 1 1 d . . . . .
C31 C 1.2294(3) 1.1011(3) 0.35994(15) 0.0349(7) Uani 1 1 d . . . . .
H31A H 1.2095 1.1397 0.3199 0.042 Uiso 1 1 calc R U . . .
H31B H 1.2595 1.0274 0.3573 0.042 Uiso 1 1 calc R U . . .
C32 C 1.1197(3) 1.1177(3) 0.40436(17) 0.0463(9) Uani 1 1 d . . . . .
H32A H 1.1357 1.0709 0.4423 0.069 Uiso 1 1 calc R U . . .
H32B H 1.0598 1.1040 0.3879 0.069 Uiso 1 1 calc R U . . .
H32C H 1.0942 1.1887 0.4109 0.069 Uiso 1 1 calc R U . . .
C33 C 1.3654(4) 1.0724(3) 0.44010(17) 0.0460(9) Uani 1 1 d . . . . .
H33A H 1.4293 1.0932 0.4484 0.055 Uiso 1 1 calc R U . . .
H33B H 1.3013 1.0914 0.4714 0.055 Uiso 1 1 calc R U . . .
C034 C 1.0074(3) 1.2292(3) 0.05388(14) 0.0350(7) Uani 1 1 d . . . . .
H03A H 0.9269 1.2285 0.0597 0.042 Uiso 1 1 calc R U . . .
H03B H 1.0526 1.1794 0.0280 0.042 Uiso 1 1 calc R U . . .
C34 C 1.4035(4) 0.9553(4) 0.4453(2) 0.0622(12) Uani 1 1 d . . . . .
H34A H 1.3386 0.9327 0.4415 0.093 Uiso 1 1 calc R U . . .
H34B H 1.4317 0.9229 0.4841 0.093 Uiso 1 1 calc R U . . .
H34C H 1.4646 0.9355 0.4134 0.093 Uiso 1 1 calc R U . . .
C35 C 1.4303(3) 1.1227(3) 0.32913(16) 0.0344(7) Uani 1 1 d . . . . .
C36 C 1.5460(3) 1.1095(3) 0.33299(18) 0.0442(9) Uani 1 1 d . . . . .
H36 H 1.5788 1.1017 0.3685 0.053 Uiso 1 1 calc R U . . .
C37 C 1.6057(3) 1.1096(3) 0.27474(19) 0.0434(8) Uani 1 1 d . . . . .
H37 H 1.6849 1.1015 0.2646 0.052 Uiso 1 1 calc R U . . .
C38 C 1.5255(3) 1.1241(3) 0.23477(16) 0.0351(7) Uani 1 1 d . . . . .
C39 C 1.5379(3) 1.1345(2) 0.17014(16) 0.0351(7) Uani 1 1 d . . . . .
H39 H 1.6112 1.1298 0.1488 0.042 Uiso 1 1 calc R U . . .
C40 C 1.4692(3) 1.1679(2) 0.07653(15) 0.0294(6) Uani 1 1 d . . . . .
C41 C 1.5374(3) 1.2282(3) 0.04324(17) 0.0380(8) Uani 1 1 d . . . . .
H41 H 1.5751 1.2578 0.0635 0.046 Uiso 1 1 calc R U . . .
C042 C 1.1204(3) 1.2772(2) 0.11321(15) 0.0324(7) Uani 1 1 d . . . . .
H04A H 1.1980 1.2391 0.1246 0.039 Uiso 1 1 calc R U . . .
H04B H 1.0806 1.3237 0.1418 0.039 Uiso 1 1 calc R U . . .
C42 C 1.5513(3) 1.2461(3) -0.02080(17) 0.0410(8) Uani 1 1 d . . . . .
H42 H 1.5984 1.2868 -0.0420 0.049 Uiso 1 1 calc R U . . .
C43 C 1.4971(3) 1.2048(2) -0.05209(16) 0.0352(7) Uani 1 1 d . . . . .
H43 H 1.5078 1.2169 -0.0944 0.042 Uiso 1 1 calc R U . . .
C44 C 1.4242(3) 1.1433(2) -0.02031(14) 0.0279(6) Uani 1 1 d . . . . .
C45 C 1.4081(2) 1.1248(2) 0.04515(14) 0.0250(6) Uani 1 1 d . . . . .
C46 C 1.3336(2) 1.0667(2) 0.07638(13) 0.0234(6) Uani 1 1 d . . . . .
H46 H 1.3241 1.0541 0.1187 0.028 Uiso 1 1 calc R U . . .
C47 C 1.3669(3) 1.0999(2) -0.05107(14) 0.0285(6) Uani 1 1 d . . . . .
H47 H 1.3795 1.1093 -0.0933 0.034 Uiso 1 1 calc R U . . .
C48 C 1.2733(2) 1.0273(2) 0.04517(13) 0.0229(5) Uani 1 1 d . . . . .
C49 C 1.2912(3) 1.0429(2) -0.02018(14) 0.0263(6) Uani 1 1 d . . . . .
C50 C 1.2300(3) 1.0014(2) -0.05183(15) 0.0311(6) Uani 1 1 d . . . . .
H50 H 1.2413 1.0113 -0.0941 0.037 Uiso 1 1 calc R U . . .
C51 C 1.1559(3) 0.9478(3) -0.02091(16) 0.0347(7) Uani 1 1 d . . . . .
H51 H 1.1173 0.9205 -0.0421 0.042 Uiso 1 1 calc R U . . .
C52 C 1.1363(3) 0.9326(2) 0.04358(15) 0.0321(7) Uani 1 1 d . . . . .
H52 H 1.0843 0.8962 0.0641 0.038 Uiso 1 1 calc R U . . .
C53 C 1.1928(2) 0.9709(2) 0.07603(13) 0.0244(6) Uani 1 1 d . . . . .
C54 C 1.2238(3) 0.8697(2) 0.17266(15) 0.0293(6) Uani 1 1 d . . . . .
H54 H 1.2871 0.8246 0.1535 0.035 Uiso 1 1 calc R U . . .
C55 C 1.1915(3) 0.8411(2) 0.23475(14) 0.0290(6) Uani 1 1 d . . . . .
C56 C 1.2422(3) 0.7524(3) 0.27627(16) 0.0364(7) Uani 1 1 d . . . . .
H56 H 1.3112 0.7002 0.2690 0.044 Uiso 1 1 calc R U . . .
C57 C 1.1695(3) 0.7576(3) 0.33022(16) 0.0361(7) Uani 1 1 d . . . . .
H57 H 1.1803 0.7091 0.3663 0.043 Uiso 1 1 calc R U . . .
C58 C 1.0759(3) 0.8500(2) 0.32047(14) 0.0275(6) Uani 1 1 d . . . . .
C073 C 1.1261(4) 1.3379(3) 0.0493(2) 0.0559(11) Uani 1 1 d . . . . .
H07A H 1.1952 1.3037 0.0247 0.067 Uiso 1 1 calc R U . . .
H07B H 1.1264 1.4086 0.0490 0.067 Uiso 1 1 calc R U . . .
C075 C 1.0164(4) 1.3381(3) 0.02621(18) 0.0485(9) Uani 1 1 d . . . . .
H07C H 0.9490 1.3915 0.0403 0.058 Uiso 1 1 calc R U . . .
H07D H 1.0242 1.3493 -0.0179 0.058 Uiso 1 1 calc R U . . .
C81 C 0.8188(11) 0.5738(8) 0.3876(5) 0.161(3) Uani 1 1 d . U . . .
H81A H 0.8628 0.6066 0.3537 0.193 Uiso 1 1 calc R U . . .
H81B H 0.7456 0.6258 0.3967 0.193 Uiso 1 1 calc R U . . .
C82 C 0.7966(10) 0.4925(8) 0.3713(5) 0.159(3) Uani 1 1 d D U . . .
H82A H 0.7156 0.4949 0.3832 0.191 Uiso 1 1 calc R U . . .
H82B H 0.8125 0.4963 0.3275 0.191 Uiso 1 1 calc R U . . .
C83 C 0.8693(10) 0.4003(7) 0.4011(5) 0.154(3) Uani 1 1 d D U . . .
H83A H 0.9381 0.3725 0.3743 0.185 Uiso 1 1 calc R U . . .
H83B H 0.8288 0.3477 0.4158 0.185 Uiso 1 1 calc R U . . .
C84 C 0.9026(10) 0.4344(7) 0.4553(4) 0.147(3) Uani 1 1 d . U . . .
H84A H 0.8547 0.4169 0.4926 0.176 Uiso 1 1 calc R U . . .
H84B H 0.9837 0.3990 0.4613 0.176 Uiso 1 1 calc R U . . .
C91 C 0.5851(7) 0.7003(5) 0.2461(3) 0.103(2) Uani 1 1 d . . . . .
H91A H 0.6681 0.6893 0.2350 0.123 Uiso 0.412(11) 1 calc R U P A 2
H91B H 0.5679 0.6349 0.2493 0.123 Uiso 0.412(11) 1 calc R U P A 2
H91C H 0.5336 0.6680 0.2757 0.123 Uiso 0.588(11) 1 calc R U P A 1
H91D H 0.6411 0.6467 0.2257 0.123 Uiso 0.588(11) 1 calc R U P A 1
C92 C 0.5437(17) 0.7438(13) 0.3075(7) 0.088(5) Uani 0.412(11) 1 d . . P A 2
H92A H 0.4877 0.7113 0.3329 0.106 Uiso 0.412(11) 1 calc R U P A 2
H92B H 0.6092 0.7312 0.3300 0.106 Uiso 0.412(11) 1 calc R U P A 2
C93 C 0.4918(15) 0.8520(8) 0.2889(5) 0.065(4) Uani 0.412(11) 1 d . . P A 2
H93A H 0.5341 0.8915 0.3016 0.078 Uiso 0.412(11) 1 calc R U P A 2
H93B H 0.4119 0.8722 0.3075 0.078 Uiso 0.412(11) 1 calc R U P A 2
C92B C 0.6417(9) 0.7452(7) 0.2745(5) 0.071(3) Uani 0.588(11) 1 d . . P A 1
H92C H 0.7250 0.7230 0.2624 0.085 Uiso 0.588(11) 1 calc R U P A 1
H92D H 0.6278 0.7261 0.3184 0.085 Uiso 0.588(11) 1 calc R U P A 1
C93B C 0.5930(15) 0.8587(9) 0.2547(8) 0.119(6) Uani 0.588(11) 1 d . . P A 1
H93C H 0.5705 0.8938 0.2896 0.143 Uiso 0.588(11) 1 calc R U P A 1
H93D H 0.6501 0.8869 0.2271 0.143 Uiso 0.588(11) 1 calc R U P A 1
C94 C 0.4946(6) 0.8735(4) 0.2250(3) 0.0782(16) Uani 1 1 d . . . . .
H94A H 0.4197 0.9197 0.2134 0.094 Uiso 0.412(11) 1 calc R U P A 2
H94B H 0.5534 0.9085 0.2072 0.094 Uiso 0.412(11) 1 calc R U P A 2
H94C H 0.4241 0.8838 0.2532 0.094 Uiso 0.588(11) 1 calc R U P A 1
H94D H 0.4854 0.9332 0.1919 0.094 Uiso 0.588(11) 1 calc R U P A 1
N1 N 0.9176(2) 1.06878(19) 0.30894(11) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.8709(2) 1.25222(18) 0.22054(11) 0.0252(5) Uani 1 1 d . . . . .
N3 N 1.2158(2) 1.3214(2) 0.33873(13) 0.0327(6) Uani 1 1 d . . . . .
N4 N 1.0743(2) 1.4920(2) 0.26749(13) 0.0323(6) Uani 1 1 d . . . . .
N5 N 1.4196(3) 1.1317(2) 0.26920(13) 0.0329(6) Uani 1 1 d . . . . .
N6 N 1.4514(2) 1.1502(2) 0.14047(13) 0.0320(6) Uani 1 1 d . . . . .
N7 N 1.1676(2) 0.95777(18) 0.14075(11) 0.0247(5) Uani 1 1 d . . . . .
N8 N 1.0889(2) 0.90112(18) 0.26289(11) 0.0256(5) Uani 1 1 d . . . . .
O1 O 0.90854(18) 1.05205(16) 0.17386(10) 0.0269(4) Uani 1 1 d . . . . .
O2 O 1.12899(19) 1.11182(17) 0.22992(10) 0.0306(5) Uani 1 1 d . . . . .
O3 O 1.05462(19) 1.20425(16) 0.11235(9) 0.0288(4) Uani 1 1 d . . . . .
O81 O 0.8838(9) 0.5401(7) 0.4403(4) 0.211(3) Uani 1 1 d . U . . .
O91 O 0.5201(5) 0.7802(4) 0.20317(17) 0.0989(14) Uani 1 1 d . . . . .
U1 U 1.01783(2) 1.07880(2) 0.20480(2) 0.02148(4) Uani 1 1 d . . . . .
H1 H 1.191(3) 1.308(3) 0.3143(17) 0.033(10) Uiso 1 1 d . . . . .
H2 H 1.371(4) 1.129(3) 0.2560(18) 0.036(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C58 1.514(4) . ?
C1 C6 1.518(4) . ?
C1 C4 1.551(4) . ?
C1 C2 1.568(4) . ?
C2 C3 1.522(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.516(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N1 1.348(4) . ?
C6 C7 1.406(4) . ?
C7 C8 1.380(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(4) . ?
C8 H8 0.9300 . ?
C9 N1 1.393(4) . ?
C9 C10 1.408(4) . ?
C10 N2 1.318(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(4) . ?
C11 N2 1.429(4) . ?
C11 C16 1.446(4) . ?
C12 C13 1.419(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.420(4) . ?
C14 H14 0.9300 . ?
C15 C17 1.399(4) . ?
C15 C16 1.439(4) . ?
C16 C18 1.395(4) . ?
C17 C20 1.386(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.408(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.429(4) . ?
C19 C24 1.439(4) . ?
C20 C21 1.432(4) . ?
C21 C22 1.353(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.412(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(4) . ?
C23 H23 0.9300 . ?
C24 N4 1.410(4) . ?
C25 N4 1.281(4) . ?
C25 C26 1.424(5) . ?
C25 H25 0.9300 . ?
C26 N3 1.367(4) . ?
C26 C27 1.379(5) . ?
C27 C28 1.403(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(5) . ?
C28 H28 0.9300 . ?
C29 N3 1.358(4) . ?
C29 C30 1.510(5) . ?
C30 C35 1.520(5) . ?
C30 C31 1.548(4) . ?
C30 C33 1.551(5) . ?
C31 C32 1.515(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.505(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C034 O3 1.463(4) . ?
C034 C075 1.515(5) . ?
C034 H03A 0.9700 . ?
C034 H03B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N5 1.362(4) . ?
C35 C36 1.379(5) . ?
C36 C37 1.393(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9300 . ?
C38 N5 1.375(4) . ?
C38 C39 1.426(5) . ?
C39 N6 1.283(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(4) . ?
C40 N6 1.405(4) . ?
C40 C45 1.437(4) . ?
C41 C42 1.407(5) . ?
C41 H41 0.9300 . ?
C042 O3 1.474(4) . ?
C042 C073 1.503(5) . ?
C042 H04A 0.9700 . ?
C042 H04B 0.9700 . ?
C42 C43 1.358(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.417(4) . ?
C43 H43 0.9300 . ?
C44 C47 1.396(4) . ?
C44 C45 1.438(4) . ?
C45 C46 1.398(4) . ?
C46 C48 1.392(4) . ?
C46 H46 0.9300 . ?
C47 C49 1.396(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.437(4) . ?
C48 C53 1.436(4) . ?
C49 C50 1.427(4) . ?
C50 C51 1.352(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.419(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.367(4) . ?
C52 H52 0.9300 . ?
C53 N7 1.429(4) . ?
C54 N7 1.303(4) . ?
C54 C55 1.397(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.397(4) . ?
C55 N8 1.395(4) . ?
C56 C57 1.383(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.410(4) . ?
C57 H57 0.9300 . ?
C58 N8 1.346(4) . ?
C073 C075 1.517(6) . ?
C073 H07A 0.9700 . ?
C073 H07B 0.9700 . ?
C075 H07C 0.9700 . ?
C075 H07D 0.9700 . ?
C81 O81 1.453(12) . ?
C81 C82 1.368(12) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.394(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.563(12) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 O81 1.365(11) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C91 C92B 1.369(11) . ?
C91 O91 1.416(8) . ?
C91 C92 1.578(16) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C91 H91D 0.9700 . ?
C92 C93 1.409(19) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 C94 1.410(12) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C92B C93B 1.469(14) . ?
C92B H92C 0.9700 . ?
C92B H92D 0.9700 . ?
C93B C94 1.414(13) . ?
C93B H93C 0.9700 . ?
C93B H93D 0.9700 . ?
C94 O91 1.398(6) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C94 H94D 0.9700 . ?
N1 U1 2.461(2) . ?
N2 U1 2.532(2) . ?
N3 H1 0.76(4) . ?
N5 H2 0.73(4) . ?
N7 U1 2.533(2) . ?
N8 U1 2.453(2) . ?
O1 U1 1.776(2) . ?
O2 U1 1.773(2) . ?
O3 U1 2.472(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
C58 C1 C6 114.0(2) . . ?
C58 C1 C4 109.5(3) . . ?
C6 C1 C4 110.3(3) . . ?
C58 C1 C2 105.8(2) . . ?
C6 C1 C2 108.1(3) . . ?
C4 C1 C2 109.0(2) . . ?
C3 C2 C1 116.2(3) . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 115.8(3) . . ?
C5 C4 H4A 108.3 . . ?
C1 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C1 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 109.9(3) . . ?
N1 C6 C1 123.4(3) . . ?
C7 C6 C1 126.3(3) . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 106.2(3) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
N1 C9 C8 110.0(3) . . ?
N1 C9 C10 120.6(3) . . ?
C8 C9 C10 128.9(3) . . ?
N2 C10 C9 121.4(3) . . ?
N2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 N2 117.9(3) . . ?
C12 C11 C16 119.8(3) . . ?
N2 C11 C16 122.3(3) . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C17 C15 C14 121.4(3) . . ?
C17 C15 C16 118.7(3) . . ?
C14 C15 C16 120.0(3) . . ?
C18 C16 C15 119.2(3) . . ?
C18 C16 C11 123.1(3) . . ?
C15 C16 C11 117.6(3) . . ?
C20 C17 C15 122.0(3) . . ?
C20 C17 H17 119.0 . . ?
C15 C17 H17 119.0 . . ?
C16 C18 C19 121.6(3) . . ?
C16 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 C24 122.7(3) . . ?
C20 C19 C24 118.6(3) . . ?
C17 C20 C19 119.7(3) . . ?
C17 C20 C21 120.9(3) . . ?
C19 C20 C21 119.3(3) . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 N4 123.6(3) . . ?
C23 C24 C19 119.7(3) . . ?
N4 C24 C19 116.6(3) . . ?
N4 C25 C26 120.5(3) . . ?
N4 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
N3 C26 C27 106.0(3) . . ?
N3 C26 C25 121.0(3) . . ?
C27 C26 C25 132.9(4) . . ?
C26 C27 C28 108.1(3) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
C29 C28 C27 107.9(3) . . ?
C29 C28 H28 126.1 . . ?
C27 C28 H28 126.1 . . ?
N3 C29 C28 106.4(3) . . ?
N3 C29 C30 121.5(3) . . ?
C28 C29 C30 132.1(3) . . ?
C29 C30 C35 107.4(3) . . ?
C29 C30 C31 109.1(3) . . ?
C35 C30 C31 110.6(3) . . ?
C29 C30 C33 109.0(3) . . ?
C35 C30 C33 109.9(3) . . ?
C31 C30 C33 110.8(3) . . ?
C32 C31 C30 113.8(3) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C30 115.3(3) . . ?
C34 C33 H33A 108.4 . . ?
C30 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C30 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
O3 C034 C075 104.7(3) . . ?
O3 C034 H03A 110.8 . . ?
C075 C034 H03A 110.8 . . ?
O3 C034 H03B 110.8 . . ?
C075 C034 H03B 110.8 . . ?
H03A C034 H03B 108.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 106.6(3) . . ?
N5 C35 C30 122.6(3) . . ?
C36 C35 C30 130.6(3) . . ?
C35 C36 C37 108.6(3) . . ?
C35 C36 H36 125.7 . . ?
C37 C36 H36 125.7 . . ?
C36 C37 C38 107.5(3) . . ?
C36 C37 H37 126.2 . . ?
C38 C37 H37 126.2 . . ?
N5 C38 C37 106.6(3) . . ?
N5 C38 C39 122.1(3) . . ?
C37 C38 C39 131.3(3) . . ?
N6 C39 C38 122.2(3) . . ?
N6 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C41 C40 N6 123.0(3) . . ?
C41 C40 C45 119.2(3) . . ?
N6 C40 C45 117.7(3) . . ?
C40 C41 C42 121.5(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
O3 C042 C073 105.1(3) . . ?
O3 C042 H04A 110.7 . . ?
C073 C042 H04A 110.7 . . ?
O3 C042 H04B 110.7 . . ?
C073 C042 H04B 110.7 . . ?
H04A C042 H04B 108.8 . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C47 C44 C43 121.5(3) . . ?
C47 C44 C45 118.8(3) . . ?
C43 C44 C45 119.7(3) . . ?
C46 C45 C40 121.9(3) . . ?
C46 C45 C44 119.6(3) . . ?
C40 C45 C44 118.5(3) . . ?
C48 C46 C45 121.1(3) . . ?
C48 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C44 C47 C49 121.9(3) . . ?
C44 C47 H47 119.1 . . ?
C49 C47 H47 119.1 . . ?
C46 C48 C49 119.7(3) . . ?
C46 C48 C53 122.3(3) . . ?
C49 C48 C53 118.1(3) . . ?
C47 C49 C50 121.7(3) . . ?
C47 C49 C48 118.9(3) . . ?
C50 C49 C48 119.4(3) . . ?
C51 C50 C49 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 N7 119.5(3) . . ?
C52 C53 C48 120.3(3) . . ?
N7 C53 C48 120.2(3) . . ?
N7 C54 C55 121.9(3) . . ?
N7 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C56 C55 C54 130.0(3) . . ?
C56 C55 N8 109.7(3) . . ?
C54 C55 N8 120.1(3) . . ?
C57 C56 C55 106.4(3) . . ?
C57 C56 H56 126.8 . . ?
C55 C56 H56 126.8 . . ?
C56 C57 C58 107.3(3) . . ?
C56 C57 H57 126.3 . . ?
C58 C57 H57 126.3 . . ?
N8 C58 C57 110.0(3) . . ?
N8 C58 C1 123.1(3) . . ?
C57 C58 C1 126.2(3) . . ?
C042 C073 C075 103.7(3) . . ?
C042 C073 H07A 111.0 . . ?
C075 C073 H07A 111.0 . . ?
C042 C073 H07B 111.0 . . ?
C075 C073 H07B 111.0 . . ?
H07A C073 H07B 109.0 . . ?
C034 C075 C073 102.5(3) . . ?
C034 C075 H07C 111.3 . . ?
C073 C075 H07C 111.3 . . ?
C034 C075 H07D 111.3 . . ?
C073 C075 H07D 111.3 . . ?
H07C C075 H07D 109.2 . . ?
O81 C81 C82 112.3(10) . . ?
O81 C81 H81A 109.2 . . ?
C82 C81 H81A 109.2 . . ?
O81 C81 H81B 109.2 . . ?
C82 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C83 C82 C81 107.0(10) . . ?
C83 C82 H82A 110.3 . . ?
C81 C82 H82A 110.3 . . ?
C83 C82 H82B 110.3 . . ?
C81 C82 H82B 110.3 . . ?
H82A C82 H82B 108.6 . . ?
C82 C83 C84 104.0(9) . . ?
C82 C83 H83A 111.0 . . ?
C84 C83 H83A 111.0 . . ?
C82 C83 H83B 111.0 . . ?
C84 C83 H83B 111.0 . . ?
H83A C83 H83B 109.0 . . ?
O81 C84 C83 106.7(8) . . ?
O81 C84 H84A 110.4 . . ?
C83 C84 H84A 110.4 . . ?
O81 C84 H84B 110.4 . . ?
C83 C84 H84B 110.4 . . ?
H84A C84 H84B 108.6 . . ?
C92B C91 O91 107.8(6) . . ?
O91 C91 C92 103.6(7) . . ?
O91 C91 H91A 111.0 . . ?
C92 C91 H91A 111.0 . . ?
O91 C91 H91B 111.0 . . ?
C92 C91 H91B 111.0 . . ?
H91A C91 H91B 109.0 . . ?
C92B C91 H91C 110.1 . . ?
O91 C91 H91C 110.1 . . ?
C92B C91 H91D 110.1 . . ?
O91 C91 H91D 110.1 . . ?
H91C C91 H91D 108.5 . . ?
C93 C92 C91 104.2(10) . . ?
C93 C92 H92A 110.9 . . ?
C91 C92 H92A 110.9 . . ?
C93 C92 H92B 110.9 . . ?
C91 C92 H92B 110.9 . . ?
H92A C92 H92B 108.9 . . ?
C92 C93 C94 108.5(9) . . ?
C92 C93 H93A 110.0 . . ?
C94 C93 H93A 110.0 . . ?
C92 C93 H93B 110.0 . . ?
C94 C93 H93B 110.0 . . ?
H93A C93 H93B 108.4 . . ?
C91 C92B C93B 105.3(8) . . ?
C91 C92B H92C 110.7 . . ?
C93B C92B H92C 110.7 . . ?
C91 C92B H92D 110.7 . . ?
C93B C92B H92D 110.7 . . ?
H92C C92B H92D 108.8 . . ?
C94 C93B C92B 106.7(8) . . ?
C94 C93B H93C 110.4 . . ?
C92B C93B H93C 110.4 . . ?
C94 C93B H93D 110.4 . . ?
C92B C93B H93D 110.4 . . ?
H93C C93B H93D 108.6 . . ?
O91 C94 C93B 103.2(7) . . ?
O91 C94 C93 109.8(6) . . ?
O91 C94 H94A 109.7 . . ?
C93 C94 H94A 109.7 . . ?
O91 C94 H94B 109.7 . . ?
C93 C94 H94B 109.7 . . ?
H94A C94 H94B 108.2 . . ?
O91 C94 H94C 111.1 . . ?
C93B C94 H94C 111.1 . . ?
O91 C94 H94D 111.1 . . ?
C93B C94 H94D 111.1 . . ?
H94C C94 H94D 109.1 . . ?
C6 N1 C9 106.3(2) . . ?
C6 N1 U1 139.4(2) . . ?
C9 N1 U1 113.86(18) . . ?
C10 N2 C11 116.5(2) . . ?
C10 N2 U1 114.01(19) . . ?
C11 N2 U1 129.00(18) . . ?
C29 N3 C26 111.6(3) . . ?
C29 N3 H1 125(3) . . ?
C26 N3 H1 123(3) . . ?
C25 N4 C24 119.8(3) . . ?
C35 N5 C38 110.6(3) . . ?
C35 N5 H2 128(3) . . ?
C38 N5 H2 120(3) . . ?
C39 N6 C40 118.6(3) . . ?
C54 N7 C53 117.4(3) . . ?
C54 N7 U1 113.4(2) . . ?
C53 N7 U1 129.12(18) . . ?
C58 N8 C55 106.6(2) . . ?
C58 N8 U1 138.1(2) . . ?
C55 N8 U1 112.92(18) . . ?
C034 O3 C042 109.6(2) . . ?
C034 O3 U1 128.98(18) . . ?
C042 O3 U1 120.99(18) . . ?
C84 O81 C81 105.3(10) . . ?
C94 O91 C91 106.4(4) . . ?
O2 U1 O1 175.39(9) . . ?
O2 U1 N8 88.67(9) . . ?
O1 U1 N8 94.94(9) . . ?
O2 U1 N1 89.45(9) . . ?
O1 U1 N1 94.47(9) . . ?
N8 U1 N1 70.14(8) . . ?
O2 U1 O3 82.53(8) . . ?
O1 U1 O3 92.87(8) . . ?
N8 U1 O3 145.45(8) . . ?
N1 U1 O3 142.58(7) . . ?
O2 U1 N7 91.01(9) . . ?
O1 U1 N7 87.69(9) . . ?
N8 U1 N7 68.07(8) . . ?
N1 U1 N7 138.19(8) . . ?
O3 U1 N7 78.70(7) . . ?
O2 U1 N2 91.61(9) . . ?
O1 U1 N2 87.58(9) . . ?
N8 U1 N2 138.54(8) . . ?
N1 U1 N2 68.40(8) . . ?
O3 U1 N2 75.32(7) . . ?
N7 U1 N2 153.31(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C58 C1 C2 C3 173.3(3) . . . . ?
C6 C1 C2 C3 -64.2(4) . . . . ?
C4 C1 C2 C3 55.7(4) . . . . ?
C58 C1 C4 C5 62.9(4) . . . . ?
C6 C1 C4 C5 -63.4(4) . . . . ?
C2 C1 C4 C5 178.1(3) . . . . ?
C58 C1 C6 N1 34.7(4) . . . . ?
C4 C1 C6 N1 158.4(3) . . . . ?
C2 C1 C6 N1 -82.5(3) . . . . ?
C58 C1 C6 C7 -152.5(3) . . . . ?
C4 C1 C6 C7 -28.8(4) . . . . ?
C2 C1 C6 C7 90.3(4) . . . . ?
N1 C6 C7 C8 -0.1(4) . . . . ?
C1 C6 C7 C8 -173.7(3) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 N1 0.4(4) . . . . ?
C7 C8 C9 C10 172.1(3) . . . . ?
N1 C9 C10 N2 -4.5(5) . . . . ?
C8 C9 C10 N2 -175.5(3) . . . . ?
N2 C11 C12 C13 178.1(3) . . . . ?
C16 C11 C12 C13 -1.4(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 1.8(5) . . . . ?
C13 C14 C15 C17 178.2(3) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C17 C15 C16 C18 -1.1(4) . . . . ?
C14 C15 C16 C18 178.5(3) . . . . ?
C17 C15 C16 C11 -179.9(3) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C12 C11 C16 C18 -177.0(3) . . . . ?
N2 C11 C16 C18 3.5(4) . . . . ?
C12 C11 C16 C15 1.6(4) . . . . ?
N2 C11 C16 C15 -177.8(3) . . . . ?
C14 C15 C17 C20 -177.8(3) . . . . ?
C16 C15 C17 C20 1.8(5) . . . . ?
C15 C16 C18 C19 -0.9(4) . . . . ?
C11 C16 C18 C19 177.8(3) . . . . ?
C16 C18 C19 C20 2.3(4) . . . . ?
C16 C18 C19 C24 -178.1(3) . . . . ?
C15 C17 C20 C19 -0.3(5) . . . . ?
C15 C17 C20 C21 179.1(3) . . . . ?
C18 C19 C20 C17 -1.7(5) . . . . ?
C24 C19 C20 C17 178.7(3) . . . . ?
C18 C19 C20 C21 178.9(3) . . . . ?
C24 C19 C20 C21 -0.8(5) . . . . ?
C17 C20 C21 C22 179.8(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C23 2.1(6) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C22 C23 C24 N4 175.8(3) . . . . ?
C22 C23 C24 C19 0.2(5) . . . . ?
C18 C19 C24 C23 -178.6(3) . . . . ?
C20 C19 C24 C23 1.1(5) . . . . ?
C18 C19 C24 N4 5.6(5) . . . . ?
C20 C19 C24 N4 -174.8(3) . . . . ?
N4 C25 C26 N3 -0.1(6) . . . . ?
N4 C25 C26 C27 -177.1(5) . . . . ?
N3 C26 C27 C28 -0.5(5) . . . . ?
C25 C26 C27 C28 176.8(4) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 N3 0.4(5) . . . . ?
C27 C28 C29 C30 179.0(4) . . . . ?
N3 C29 C30 C35 76.5(4) . . . . ?
C28 C29 C30 C35 -101.9(5) . . . . ?
N3 C29 C30 C31 -43.4(4) . . . . ?
C28 C29 C30 C31 138.2(4) . . . . ?
N3 C29 C30 C33 -164.5(3) . . . . ?
C28 C29 C30 C33 17.1(6) . . . . ?
C29 C30 C31 C32 -58.9(4) . . . . ?
C35 C30 C31 C32 -176.7(3) . . . . ?
C33 C30 C31 C32 61.2(4) . . . . ?
C29 C30 C33 C34 174.7(3) . . . . ?
C35 C30 C33 C34 -67.9(4) . . . . ?
C31 C30 C33 C34 54.6(5) . . . . ?
C29 C30 C35 N5 -88.4(4) . . . . ?
C31 C30 C35 N5 30.5(4) . . . . ?
C33 C30 C35 N5 153.2(3) . . . . ?
C29 C30 C35 C36 85.4(4) . . . . ?
C31 C30 C35 C36 -155.7(4) . . . . ?
C33 C30 C35 C36 -33.1(5) . . . . ?
N5 C35 C36 C37 -0.6(4) . . . . ?
C30 C35 C36 C37 -175.1(3) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C36 C37 C38 N5 -0.3(4) . . . . ?
C36 C37 C38 C39 177.2(4) . . . . ?
N5 C38 C39 N6 -1.0(5) . . . . ?
C37 C38 C39 N6 -178.3(4) . . . . ?
N6 C40 C41 C42 -178.6(3) . . . . ?
C45 C40 C41 C42 -1.9(5) . . . . ?
C40 C41 C42 C43 0.4(5) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C43 C44 C47 179.8(3) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C41 C40 C45 C46 -177.2(3) . . . . ?
N6 C40 C45 C46 -0.3(4) . . . . ?
C41 C40 C45 C44 2.3(4) . . . . ?
N6 C40 C45 C44 179.2(3) . . . . ?
C47 C44 C45 C46 -1.7(4) . . . . ?
C43 C44 C45 C46 178.2(3) . . . . ?
C47 C44 C45 C40 178.8(3) . . . . ?
C43 C44 C45 C40 -1.4(4) . . . . ?
C40 C45 C46 C48 178.7(3) . . . . ?
C44 C45 C46 C48 -0.9(4) . . . . ?
C43 C44 C47 C49 -177.3(3) . . . . ?
C45 C44 C47 C49 2.6(4) . . . . ?
C45 C46 C48 C49 2.5(4) . . . . ?
C45 C46 C48 C53 -177.5(3) . . . . ?
C44 C47 C49 C50 178.1(3) . . . . ?
C44 C47 C49 C48 -0.9(4) . . . . ?
C46 C48 C49 C47 -1.7(4) . . . . ?
C53 C48 C49 C47 178.4(3) . . . . ?
C46 C48 C49 C50 179.3(3) . . . . ?
C53 C48 C49 C50 -0.6(4) . . . . ?
C47 C49 C50 C51 -179.0(3) . . . . ?
C48 C49 C50 C51 -0.1(4) . . . . ?
C49 C50 C51 C52 0.7(5) . . . . ?
C50 C51 C52 C53 -0.7(5) . . . . ?
C51 C52 C53 N7 177.6(3) . . . . ?
C51 C52 C53 C48 0.0(5) . . . . ?
C46 C48 C53 C52 -179.3(3) . . . . ?
C49 C48 C53 C52 0.6(4) . . . . ?
C46 C48 C53 N7 3.2(4) . . . . ?
C49 C48 C53 N7 -176.9(2) . . . . ?
N7 C54 C55 C56 -178.1(3) . . . . ?
N7 C54 C55 N8 7.6(5) . . . . ?
C54 C55 C56 C57 -174.2(3) . . . . ?
N8 C55 C56 C57 0.5(4) . . . . ?
C55 C56 C57 C58 -0.3(4) . . . . ?
C56 C57 C58 N8 -0.1(4) . . . . ?
C56 C57 C58 C1 170.5(3) . . . . ?
C6 C1 C58 N8 -41.8(4) . . . . ?
C4 C1 C58 N8 -165.9(3) . . . . ?
C2 C1 C58 N8 76.8(3) . . . . ?
C6 C1 C58 C57 148.8(3) . . . . ?
C4 C1 C58 C57 24.7(4) . . . . ?
C2 C1 C58 C57 -92.6(4) . . . . ?
O3 C042 C073 C075 28.7(4) . . . . ?
O3 C034 C075 C073 33.1(4) . . . . ?
C042 C073 C075 C034 -38.1(4) . . . . ?
O81 C81 C82 C83 -14.9(15) . . . . ?
C81 C82 C83 C84 20.8(13) . . . . ?
C82 C83 C84 O81 -20.7(13) . . . . ?
O91 C91 C92 C93 -18.1(14) . . . . ?
C91 C92 C93 C94 2.6(16) . . . . ?
O91 C91 C92B C93B 9.4(12) . . . . ?
C91 C92B C93B C94 11.0(16) . . . . ?
C92B C93B C94 O91 -27.0(14) . . . . ?
C92 C93 C94 O91 14.5(15) . . . . ?
C7 C6 N1 C9 0.3(3) . . . . ?
C1 C6 N1 C9 174.1(3) . . . . ?
C7 C6 N1 U1 171.9(2) . . . . ?
C1 C6 N1 U1 -14.3(5) . . . . ?
C8 C9 N1 C6 -0.4(3) . . . . ?
C10 C9 N1 C6 -173.0(3) . . . . ?
C8 C9 N1 U1 -174.4(2) . . . . ?
C10 C9 N1 U1 13.0(4) . . . . ?
C9 C10 N2 C11 166.1(3) . . . . ?
C9 C10 N2 U1 -6.4(4) . . . . ?
C12 C11 N2 C10 -107.2(3) . . . . ?
C16 C11 N2 C10 72.2(4) . . . . ?
C12 C11 N2 U1 64.0(4) . . . . ?
C16 C11 N2 U1 -116.6(3) . . . . ?
C28 C29 N3 C26 -0.7(4) . . . . ?
C30 C29 N3 C26 -179.5(3) . . . . ?
C27 C26 N3 C29 0.7(5) . . . . ?
C25 C26 N3 C29 -176.9(3) . . . . ?
C26 C25 N4 C24 -176.0(3) . . . . ?
C23 C24 N4 C25 29.5(5) . . . . ?
C19 C24 N4 C25 -154.8(3) . . . . ?
C36 C35 N5 C38 0.3(4) . . . . ?
C30 C35 N5 C38 175.4(3) . . . . ?
C37 C38 N5 C35 0.0(4) . . . . ?
C39 C38 N5 C35 -177.8(3) . . . . ?
C38 C39 N6 C40 175.0(3) . . . . ?
C41 C40 N6 C39 -40.0(4) . . . . ?
C45 C40 N6 C39 143.2(3) . . . . ?
C55 C54 N7 C53 -168.3(3) . . . . ?
C55 C54 N7 U1 8.3(4) . . . . ?
C52 C53 N7 C54 84.7(4) . . . . ?
C48 C53 N7 C54 -97.7(3) . . . . ?
C52 C53 N7 U1 -91.2(3) . . . . ?
C48 C53 N7 U1 86.3(3) . . . . ?
C57 C58 N8 C55 0.4(3) . . . . ?
C1 C58 N8 C55 -170.5(3) . . . . ?
C57 C58 N8 U1 -159.8(2) . . . . ?
C1 C58 N8 U1 29.3(4) . . . . ?
C56 C55 N8 C58 -0.6(3) . . . . ?
C54 C55 N8 C58 174.7(3) . . . . ?
C56 C55 N8 U1 165.2(2) . . . . ?
C54 C55 N8 U1 -19.5(3) . . . . ?
C075 C034 O3 C042 -15.9(3) . . . . ?
C075 C034 O3 U1 156.4(2) . . . . ?
C073 C042 O3 C034 -8.1(3) . . . . ?
C073 C042 O3 U1 178.9(2) . . . . ?
C83 C84 O81 C81 11.8(13) . . . . ?
C82 C81 O81 C84 1.0(15) . . . . ?
C93B C94 O91 C91 33.0(10) . . . . ?
C93 C94 O91 C91 -26.9(10) . . . . ?
C92B C91 O91 C94 -27.0(8) . . . . ?
C92 C91 O91 C94 26.7(9) . . . . ?

_refine_diff_density_max         1.105
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.088


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.155 661 78 ' '
_platon_squeeze_details          
;
Approximately Two THF molecules per unit cell removed using the SQUEEZE function
;
