# 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_IHEP-URCP-2
_database_code_depnum_ccdc_archive 'CCDC 1477807'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H121 N52 O38 U2'
_chemical_formula_weight         3279.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   17.5238(6)
_cell_length_b                   21.4858(5)
_cell_length_c                   22.2555(7)
_cell_angle_alpha                106.510(2)
_cell_angle_beta                 105.257(3)
_cell_angle_gamma                105.879(2)
_cell_volume                     7180.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296.44(10)
_cell_measurement_reflns_used    22840
_cell_measurement_theta_min      3.2780
_cell_measurement_theta_max      27.9410

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             3290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.346
_shelx_estimated_absorpt_T_min   0.540
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.37.35
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      296.44(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'SuperNova X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.0450
_diffrn_reflns_number            60006
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             25250
_reflns_number_gt                19821
_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 Version 1.171.37.35 (Agilent Technologies 2014)
;
_computing_cell_refinement       
;
'CrysAlisPro Version 1.171.37.35 (Agilent Technologies 2014)'
;
_computing_data_reduction        
;       
'CrysAlisPro Version 1.171.37.35 (Agilent Technologies 2014)'
;

_computing_structure_solution    'SHELXTL Ver. 6.10'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'

_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)+(0.0736P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25250
_refine_ls_number_parameters     1845
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT602_IHEP-URCP-2         
;
PROBLEM: A VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: During the refinement of the structure, electron density peaks were located that were believed to be highly disordered 
solvent molecules. Attempts made to model the solvent molecule were not successful. The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity. In the final cycles of refinement, 
this contribution to the electron density was removed from the observed data. The density, the F(000) value, the molecular weight and the formula are given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by Stahler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). Acta Cryst. D65, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
Stahler, R., Nather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27.
;

_vrf_PLAT420_IHEP-URCP-2         
;
PROBLEM: D-H Without Acceptor O1W -- H1WA ... Please Check
RESPONSE: The H-bond acceptor of O1W -- H1WA should be  disordered solvent molecules (water), which have been squeezed by PLATON (Spek, 2009).
;

# end Validation Reply Form


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 0.97026(2) 0.41888(2) 1.01540(2) 0.02185(7) Uani 1 1 d . . . . .
U2 U 0.88931(2) 0.39834(2) 0.82440(2) 0.02367(7) Uani 1 1 d . . . . .
O7 O 0.8789(3) 0.29179(18) 0.98268(18) 0.0351(10) Uani 1 1 d . . . . .
O6 O 0.8834(2) 0.32603(18) 0.89988(17) 0.0314(9) Uani 1 1 d . . . . .
O37 O 0.2698(3) -0.0397(3) 0.3247(2) 0.0594(13) Uani 1 1 d . . . . .
O19 O 0.4970(3) 0.7238(2) 0.0964(2) 0.0492(12) Uani 1 1 d . . . . .
O16 O 0.4691(3) 0.4880(2) 0.1896(2) 0.0503(12) Uani 1 1 d . . . . .
O23 O 0.9757(3) 0.0391(2) 1.2080(2) 0.0491(12) Uani 1 1 d . . . . .
O24 O 0.8240(3) -0.0860(2) 0.7826(2) 0.0470(11) Uani 1 1 d . . . . .
N21 N 0.3966(3) 0.5593(3) 0.1705(3) 0.0408(13) Uani 1 1 d . . . . .
O26 O 1.2532(4) 0.6118(3) 0.4809(3) 0.0659(15) Uani 1 1 d . . . . .
O29 O 0.8674(3) 0.6385(2) 0.4481(2) 0.0518(12) Uani 1 1 d . . . . .
O20 O 1.1186(3) 0.2301(2) 1.0282(2) 0.0430(11) Uani 1 1 d . . . . .
O15 O 0.6526(3) 0.4955(2) 0.1954(2) 0.0439(11) Uani 1 1 d . . . . .
O17 O 0.3029(3) 0.3739(2) 0.0459(2) 0.0525(12) Uani 1 1 d . . . . .
O21 O 0.9129(3) 0.1693(2) 1.0160(2) 0.0421(10) Uani 1 1 d . . . . .
O25 O 0.7599(3) -0.1783(2) 0.8743(2) 0.0453(11) Uani 1 1 d . . . . .
O30 O 1.1243(3) 0.4647(2) 0.6904(2) 0.0521(12) Uani 1 1 d . . . . .
O10 O 0.8693(3) 0.5063(2) 0.8252(2) 0.0446(11) Uani 1 1 d . . . . .
N39 N 1.0443(3) 0.1748(3) 0.9134(2) 0.0398(12) Uani 1 1 d . . . . .
O11 O 0.9908(3) 0.5977(2) 0.8814(2) 0.0399(10) Uani 1 1 d . . . . .
N27 N 0.7715(3) 0.5980(2) 0.0383(3) 0.0395(12) Uani 1 1 d . . . . .
O35 O 0.6017(4) -0.0337(3) 0.3358(2) 0.0679(16) Uani 1 1 d . . . . .
N28 N 0.7642(3) 0.5042(2) 0.0793(2) 0.0346(11) Uani 1 1 d . . . . .
O33 O 0.5924(3) 0.2437(2) 0.5893(2) 0.0575(13) Uani 1 1 d . . . . .
N17 N 0.2958(3) 0.5717(2) 0.0263(2) 0.0326(11) Uani 1 1 d . . . . .
O32 O 0.7388(4) 0.1654(3) 0.6168(3) 0.0683(15) Uani 1 1 d . . . . .
O18 O 0.6839(3) 0.7302(2) 0.0988(3) 0.0560(13) Uani 1 1 d . . . . .
N35 N 0.7904(3) 0.0845(3) 0.9300(2) 0.0397(12) Uani 1 1 d . . . . .
N1 N 0.5900(4) 0.0904(3) 0.6554(2) 0.0498(15) Uani 1 1 d . . . . .
H1A H 0.5654 0.0572 0.6684 0.060 Uiso 1 1 calc R U . . .
H1B H 0.6415 0.0902 0.6580 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9132(4) 0.5694(3) 0.8431(3) 0.0337(14) Uani 1 1 d . . . . .
O22 O 0.8351(3) 0.0863(2) 1.1016(2) 0.0567(13) Uani 1 1 d . . . . .
O28 O 1.0440(4) 0.7218(3) 0.5937(3) 0.0728(16) Uani 1 1 d . . . . .
O27 O 1.2484(3) 0.7121(2) 0.6145(2) 0.0613(14) Uani 1 1 d . . . . .
C8 C 0.5991(5) 0.1597(3) 0.7012(3) 0.0513(19) Uani 1 1 d . . . . .
H8A H 0.5431 0.1625 0.6924 0.062 Uiso 1 1 calc R U . . .
H8B H 0.6341 0.1962 0.6915 0.062 Uiso 1 1 calc R U . . .
N25 N 0.6797(3) 0.6141(3) 0.2380(3) 0.0391(12) Uani 1 1 d . . . . .
O36 O 0.4403(4) 0.0292(3) 0.3020(2) 0.0651(15) Uani 1 1 d . . . . .
N18 N 0.2800(3) 0.4777(2) 0.0669(2) 0.0349(12) Uani 1 1 d . . . . .
C76 C 0.2369(4) 0.5114(3) 0.0289(3) 0.0341(13) Uani 1 1 d . . . . .
H76 H 0.1931 0.5224 0.0446 0.041 Uiso 1 1 calc R U . . .
O34 O 0.4094(4) 0.1732(3) 0.6129(2) 0.0664(15) Uani 1 1 d . . . . .
N38 N 0.8597(3) 0.0320(3) 0.8071(2) 0.0395(12) Uani 1 1 d . . . . .
N5 N 0.2892(4) 0.0813(3) 0.5316(3) 0.0539(15) Uani 1 1 d . . . . .
N31 N 0.7663(3) -0.0326(3) 1.0641(2) 0.0423(13) Uani 1 1 d . . . . .
N19 N 0.4092(3) 0.6561(3) 0.1321(3) 0.0404(13) Uani 1 1 d . . . . .
O9 O 0.9433(7) 0.2191(5) 0.7813(4) 0.149(4) Uani 1 1 d . U . . .
N11 N 0.4299(4) 0.1291(3) 0.3683(3) 0.0568(16) Uani 1 1 d . . . . .
N6 N 0.3606(4) 0.1627(3) 0.5034(3) 0.0561(16) Uani 1 1 d . . . . .
C60 C 0.8013(4) 0.5429(3) 0.0438(3) 0.0376(14) Uani 1 1 d . . . . .
H60 H 0.8638 0.5598 0.0621 0.045 Uiso 1 1 calc R U . . .
N46 N 1.1709(4) 0.5849(3) 0.7353(3) 0.0537(16) Uani 1 1 d . . . . .
N44 N 1.2123(4) 0.6805(3) 0.6969(3) 0.0567(16) Uani 1 1 d . . . . .
N32 N 0.7420(4) 0.0179(3) 0.9930(3) 0.0459(14) Uani 1 1 d . . . . .
N20 N 0.5460(4) 0.7078(3) 0.1954(3) 0.0442(13) Uani 1 1 d . . . . .
N10 N 0.6200(4) 0.2138(3) 0.4900(3) 0.0524(15) Uani 1 1 d . . . . .
N37 N 0.7590(3) -0.0223(3) 0.8363(2) 0.0377(12) Uani 1 1 d . . . . .
N29 N 0.8639(3) -0.0661(3) 1.1362(2) 0.0368(12) Uani 1 1 d . . . . .
C27 C 0.9173(4) 0.6847(3) 0.8360(3) 0.0316(13) Uani 1 1 d . . . . .
H27 H 0.9740 0.7045 0.8653 0.038 Uiso 1 1 calc R U . . .
N36 N 0.8966(3) 0.1386(3) 0.9040(2) 0.0388(12) Uani 1 1 d . . . . .
N40 N 1.0064(3) 0.0665(3) 0.8178(3) 0.0408(12) Uani 1 1 d . . . . .
N33 N 0.7320(3) -0.1421(3) 0.9704(3) 0.0419(13) Uani 1 1 d . . . . .
C3 C 0.7069(4) 0.2009(3) 0.9114(3) 0.0321(13) Uani 1 1 d . . . . .
H3 H 0.7292 0.2112 0.9574 0.039 Uiso 1 1 calc R U . . .
N26 N 0.7513(3) 0.5764(3) 0.1787(2) 0.0395(12) Uani 1 1 d . . . . .
N30 N 0.8259(3) -0.1769(3) 1.0442(2) 0.0398(13) Uani 1 1 d . . . . .
N34 N 0.7103(4) -0.0892(3) 0.9011(3) 0.0447(13) Uani 1 1 d . . . . .
N3 N 0.9866(3) 0.3851(3) 0.5632(3) 0.0430(13) Uani 1 1 d . . . . .
H3A H 1.0294 0.3753 0.5538 0.052 Uiso 1 1 calc R U . . .
H3B H 1.0068 0.4139 0.6063 0.052 Uiso 1 1 calc R U . . .
N23 N 0.6829(3) 0.7045(3) 0.1924(3) 0.0430(13) Uani 1 1 d . . . . .
C6 C 0.6382(4) 0.1726(3) 0.7739(3) 0.0349(14) Uani 1 1 d . . . . .
N41 N 1.3003(4) 0.5623(3) 0.5553(3) 0.0491(14) Uani 1 1 d . . . . .
N4 N 1.5023(4) 0.6006(3) 0.9205(3) 0.0494(15) Uani 1 1 d . . . . .
H4A H 1.5377 0.5878 0.9020 0.059 Uiso 1 1 calc R U . . .
H4B H 1.4494 0.5757 0.8905 0.059 Uiso 1 1 calc R U . . .
N16 N 0.7281(4) 0.0142(3) 0.4309(3) 0.0612(17) Uani 1 1 d . . . . .
C61 C 0.7916(4) 0.5303(3) 0.1516(3) 0.0417(15) Uani 1 1 d . . . . .
H61A H 0.8530 0.5555 0.1709 0.050 Uiso 1 1 calc R U . . .
H61B H 0.7792 0.4909 0.1653 0.050 Uiso 1 1 calc R U . . .
N2 N 0.9331(3) 0.8442(2) 0.8986(2) 0.0363(12) Uani 1 1 d . . . . .
H2A H 0.9583 0.8299 0.9295 0.044 Uiso 1 1 calc R U . . .
H2B H 0.8796 0.8354 0.8964 0.044 Uiso 1 1 calc R U . . .
N43 N 1.3003(4) 0.6398(3) 0.6584(3) 0.0546(16) Uani 1 1 d . . . . .
C74 C 0.3301(4) 0.6408(3) 0.0796(3) 0.0370(14) Uani 1 1 d . . . . .
H74A H 0.3389 0.6756 0.0597 0.044 Uiso 1 1 calc R U . . .
H74B H 0.2880 0.6451 0.0997 0.044 Uiso 1 1 calc R U . . .
C2 C 0.7581(4) 0.2307(3) 0.8798(3) 0.0265(12) Uani 1 1 d . . . . .
N24 N 0.7673(3) 0.6738(3) 0.1410(3) 0.0434(13) Uani 1 1 d . . . . .
C24 C 0.7484(4) 0.6264(3) 0.7525(3) 0.0444(16) Uani 1 1 d . . . . .
H24 H 0.6913 0.6067 0.7238 0.053 Uiso 1 1 calc R U . . .
N12 N 0.5607(4) 0.1278(3) 0.3767(3) 0.0577(16) Uani 1 1 d . . . . .
C1 C 0.8453(4) 0.2849(3) 0.9223(3) 0.0275(12) Uani 1 1 d . . . . .
C13 C 0.9266(4) 0.2871(3) 0.6514(3) 0.0321(13) Uani 1 1 d . . . . .
H13 H 0.8930 0.3124 0.6613 0.039 Uiso 1 1 calc R U . . .
C110 C 0.9729(4) 0.1945(3) 0.9123(3) 0.0394(15) Uani 1 1 d . . . . .
H11A H 0.9592 0.2105 0.8756 0.047 Uiso 1 1 calc R U . . .
H11B H 0.9888 0.2337 0.9540 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9488(4) 0.2833(3) 0.5958(3) 0.0388(15) Uani 1 1 d . . . . .
C7 C 0.7230(4) 0.2154(3) 0.8116(3) 0.0326(13) Uani 1 1 d . . . . .
H7 H 0.7570 0.2342 0.7904 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9315(5) 0.8030(3) 0.8335(3) 0.0441(17) Uani 1 1 d . . . . .
H28A H 0.9894 0.8093 0.8361 0.053 Uiso 1 1 calc R U . . .
H28B H 0.9065 0.8194 0.7997 0.053 Uiso 1 1 calc R U . . .
C72 C 0.4146(4) 0.6335(3) 0.1883(3) 0.0386(15) Uani 1 1 d . . . . .
H72 H 0.3815 0.6497 0.2141 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8717(4) 0.6141(3) 0.8166(2) 0.0256(12) Uani 1 1 d . . . . .
C42 C 1.3020(5) 0.4940(4) 0.5517(4) 0.0483(17) Uani 1 1 d . . . . .
H42 H 1.3604 0.4955 0.5679 0.058 Uiso 1 1 calc R U . . .
N7 N 0.2282(4) -0.0020(3) 0.4152(3) 0.0611(18) Uani 1 1 d . . . . .
N22 N 0.5360(3) 0.6084(3) 0.2290(3) 0.0416(13) Uani 1 1 d . . . . .
C4 C 0.6239(4) 0.1567(3) 0.8736(3) 0.0470(17) Uani 1 1 d . . . . .
H4 H 0.5905 0.1358 0.8941 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7870(4) 0.5853(3) 0.7745(3) 0.0333(14) Uani 1 1 d . . . . .
H23 H 0.7559 0.5378 0.7610 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8802(4) 0.7263(3) 0.8127(3) 0.0332(13) Uani 1 1 d . . . . .
N48 N 0.9410(5) 0.6679(3) 0.6272(3) 0.0571(17) Uani 1 1 d . . . . .
C49 C 1.1077(6) 0.5863(4) 0.7644(3) 0.063(2) Uani 1 1 d . . . . .
H49A H 1.1336 0.6247 0.8082 0.075 Uiso 1 1 calc R U . . .
H49B H 1.0884 0.5431 0.7716 0.075 Uiso 1 1 calc R U . . .
N47 N 1.0747(4) 0.6872(3) 0.6819(3) 0.0554(16) Uani 1 1 d . . . . .
N45 N 1.2423(4) 0.5374(3) 0.6812(3) 0.0479(14) Uani 1 1 d . . . . .
N49 N 1.0331(4) 0.5944(3) 0.7233(3) 0.0554(16) Uani 1 1 d . . . . .
C25 C 0.7938(5) 0.6964(3) 0.7725(3) 0.0463(17) Uani 1 1 d . . . . .
H25 H 0.7665 0.7244 0.7591 0.056 Uiso 1 1 calc R U . . .
C62 C 0.8061(5) 0.6662(3) 0.0912(3) 0.0491(17) Uani 1 1 d . . . . .
H62A H 0.8007 0.7000 0.0709 0.059 Uiso 1 1 calc R U . . .
H62B H 0.8666 0.6780 0.1139 0.059 Uiso 1 1 calc R U . . .
N9 N 0.4905(4) 0.2115(3) 0.4855(3) 0.0540(15) Uani 1 1 d . . . . .
C18 C 0.9182(5) 0.3195(3) 0.5518(3) 0.0486(18) Uani 1 1 d . . . . .
H18A H 0.8972 0.2882 0.5049 0.058 Uiso 1 1 calc R U . . .
H18B H 0.8711 0.3304 0.5607 0.058 Uiso 1 1 calc R U . . .
C75 C 0.2733(4) 0.4135(3) 0.0271(3) 0.0412(15) Uani 1 1 d . . . . .
C66 C 0.7311(4) 0.6763(3) 0.2343(3) 0.0463(17) Uani 1 1 d . . . . .
H66 H 0.7668 0.7122 0.2794 0.056 Uiso 1 1 calc R U . . .
C12 C 0.9537(4) 0.2536(3) 0.6928(3) 0.0344(14) Uani 1 1 d . . . . .
N42 N 1.2504(4) 0.4612(3) 0.5832(3) 0.0490(15) Uani 1 1 d . . . . .
C105 C 0.8156(4) -0.0309(3) 0.8063(3) 0.0408(16) Uani 1 1 d . . . . .
C100 C 0.6860(4) -0.0525(3) 0.9538(3) 0.0421(15) Uani 1 1 d . . . . .
H100 H 0.6263 -0.0572 0.9369 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9256(6) 0.2542(4) 0.7504(3) 0.058(2) Uani 1 1 d . . . . .
C69 C 0.4672(4) 0.5461(3) 0.1953(3) 0.0383(14) Uani 1 1 d . . . . .
C43 C 1.2583(5) 0.5611(4) 0.4941(4) 0.0550(19) Uani 1 1 d . . . . .
C80 C 0.2854(4) 0.1189(4) 0.4417(3) 0.0540(19) Uani 1 1 d . . . . .
H80 H 0.2527 0.1461 0.4276 0.065 Uiso 1 1 calc R U . . .
C106 C 0.8714(4) 0.1349(3) 0.9560(3) 0.0364(14) Uani 1 1 d . . . . .
C104 C 0.7382(4) 0.0737(3) 0.9692(3) 0.0439(15) Uani 1 1 d . . . . .
H10C H 0.6794 0.0627 0.9419 0.053 Uiso 1 1 calc R U . . .
H10D H 0.7564 0.1170 1.0077 0.053 Uiso 1 1 calc R U . . .
C45 C 1.1742(5) 0.5230(4) 0.7013(3) 0.0459(17) Uani 1 1 d . . . . .
C81 C 0.4263(5) 0.2251(4) 0.5090(4) 0.062(2) Uani 1 1 d . . . . .
H81A H 0.3992 0.2483 0.4836 0.074 Uiso 1 1 calc R U . . .
H81B H 0.4533 0.2571 0.5559 0.074 Uiso 1 1 calc R U . . .
C9 C 0.5376(5) 0.0744(3) 0.5842(3) 0.0494(18) Uani 1 1 d . . . . .
H9A H 0.4814 0.0739 0.5819 0.059 Uiso 1 1 calc R U . . .
H9B H 0.5637 0.1118 0.5711 0.059 Uiso 1 1 calc R U . . .
N13 N 0.7308(4) 0.1697(3) 0.5113(3) 0.0599(17) Uani 1 1 d . . . . .
C63 C 0.6910(4) 0.5562(3) 0.2028(3) 0.0375(14) Uani 1 1 d . . . . .
C41 C 1.2708(5) 0.4829(3) 0.6544(3) 0.0456(16) Uani 1 1 d . . . . .
H41A H 1.3322 0.4994 0.6769 0.055 Uiso 1 1 calc R U . . .
H41B H 1.2449 0.4428 0.6642 0.055 Uiso 1 1 calc R U . . .
C44 C 1.3455(5) 0.6242(4) 0.6146(4) 0.057(2) Uani 1 1 d . . . . .
H44A H 1.3628 0.6635 0.6013 0.068 Uiso 1 1 calc R U . . .
H44B H 1.3971 0.6206 0.6401 0.068 Uiso 1 1 calc R U . . .
C95 C 0.9483(4) -0.0245(3) 1.1793(3) 0.0373(14) Uani 1 1 d . . . . .
N14 N 0.7833(4) 0.0963(3) 0.5458(3) 0.0550(15) Uani 1 1 d . U . . .
C96 C 0.8500(4) -0.1395(3) 1.1162(3) 0.0365(14) Uani 1 1 d . . . . .
H96 H 0.8101 -0.1632 1.1336 0.044 Uiso 1 1 calc R U . . .
C73 C 0.3125(4) 0.5037(3) 0.1395(3) 0.0393(15) Uani 1 1 d . . . . .
H73A H 0.3152 0.4653 0.1535 0.047 Uiso 1 1 calc R U . . .
H73B H 0.2731 0.5211 0.1556 0.047 Uiso 1 1 calc R U . . .
C53 C 1.0286(6) 0.6598(4) 0.7211(3) 0.061(2) Uani 1 1 d . . . . .
H53 H 1.0462 0.6950 0.7664 0.073 Uiso 1 1 calc R U . . .
C97 C 0.7976(4) -0.0395(3) 1.1284(3) 0.0408(15) Uani 1 1 d . . . . .
H97A H 0.8183 0.0062 1.1643 0.049 Uiso 1 1 calc R U . . .
H97B H 0.7501 -0.0701 1.1339 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9524(5) 0.4198(3) 0.5194(3) 0.0469(17) Uani 1 1 d . . . . .
H19A H 0.9089 0.4334 0.5323 0.056 Uiso 1 1 calc R U . . .
H19B H 0.9255 0.3863 0.4730 0.056 Uiso 1 1 calc R U . . .
C108 C 0.8340(4) 0.0878(3) 0.8396(3) 0.0369(14) Uani 1 1 d . . . . .
H108 H 0.8142 0.1101 0.8092 0.044 Uiso 1 1 calc R U . . .
C48 C 1.2375(5) 0.6441(4) 0.7398(3) 0.060(2) Uani 1 1 d . . . . .
H48 H 1.2706 0.6767 0.7867 0.072 Uiso 1 1 calc R U . . .
C107 C 0.7622(4) 0.0485(3) 0.8575(3) 0.0399(15) Uani 1 1 d . . . . .
H107 H 0.7078 0.0507 0.8340 0.048 Uiso 1 1 calc R U . . .
C98 C 0.7415(4) -0.1972(3) 0.9946(3) 0.0404(15) Uani 1 1 d . . . . .
H98A H 0.6992 -0.2092 1.0144 0.048 Uiso 1 1 calc R U . . .
H98B H 0.7304 -0.2388 0.9565 0.048 Uiso 1 1 calc R U . . .
C92 C 0.7845(5) 0.0825(4) 0.4795(4) 0.060(2) Uani 1 1 d . . . . .
H92 H 0.8428 0.0922 0.4803 0.072 Uiso 1 1 calc R U . . .
C65 C 0.7853(4) 0.6521(3) 0.1971(3) 0.0399(15) Uani 1 1 d . . . . .
H65 H 0.8461 0.6736 0.2256 0.048 Uiso 1 1 calc R U . . .
C85 C 0.4868(5) 0.1982(3) 0.4169(3) 0.055(2) Uani 1 1 d . . . . .
H85 H 0.4756 0.2346 0.4020 0.065 Uiso 1 1 calc R U . . .
C15 C 1.0026(5) 0.2477(4) 0.5835(4) 0.063(2) Uani 1 1 d . . . . .
H15 H 1.0202 0.2464 0.5474 0.075 Uiso 1 1 calc R U . . .
C99 C 0.7025(4) -0.0890(3) 1.0035(3) 0.0429(15) Uani 1 1 d . . . . .
H99 H 0.6505 -0.1104 1.0108 0.052 Uiso 1 1 calc R U . . .
C112 C 1.1127(4) 0.1969(3) 0.9718(3) 0.0362(14) Uani 1 1 d . . . . .
C10 C 0.5278(5) 0.0070(3) 0.5353(3) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.5026 -0.0307 0.5485 0.066 Uiso 1 1 calc R U . . .
H10B H 0.5836 0.0076 0.5361 0.066 Uiso 1 1 calc R U . . .
N8 N 0.3023(4) 0.0773(3) 0.3859(3) 0.0540(15) Uani 1 1 d . . . . .
C70 C 0.4847(4) 0.6979(3) 0.1371(3) 0.0401(15) Uani 1 1 d . . . . .
C29 C 0.9778(4) 0.9208(3) 0.9214(3) 0.0345(14) Uani 1 1 d . . . . .
H29A H 0.9503 0.9368 0.8882 0.041 Uiso 1 1 calc R U . . .
H29B H 1.0363 0.9307 0.9240 0.041 Uiso 1 1 calc R U . . .
C103 C 0.6935(4) -0.0805(3) 0.8359(3) 0.0432(16) Uani 1 1 d . . . . .
H10E H 0.6873 -0.1232 0.8017 0.052 Uiso 1 1 calc R U . . .
H10F H 0.6397 -0.0741 0.8234 0.052 Uiso 1 1 calc R U . . .
C71 C 0.5123(4) 0.6673(3) 0.2303(3) 0.0400(15) Uani 1 1 d . . . . .
H71 H 0.5241 0.6974 0.2767 0.048 Uiso 1 1 calc R U . . .
C33 C 1.4852(5) 0.7403(4) 0.8612(4) 0.059(2) Uani 1 1 d . . . . .
H33 H 1.4552 0.7553 0.8873 0.070 Uiso 1 1 calc R U . . .
C68 C 0.6346(4) 0.7457(3) 0.2136(4) 0.0482(17) Uani 1 1 d . . . . .
H68A H 0.6602 0.7695 0.2623 0.058 Uiso 1 1 calc R U . . .
H68B H 0.6405 0.7814 0.1946 0.058 Uiso 1 1 calc R U . . .
C111 C 1.0610(4) 0.1401(3) 0.8540(3) 0.0396(15) Uani 1 1 d . . . . .
H111 H 1.0596 0.1656 0.8239 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5892(4) 0.1426(3) 0.8057(3) 0.0482(17) Uani 1 1 d . . . . .
H5 H 0.5324 0.1128 0.7810 0.058 Uiso 1 1 calc R U . . .
N51 N 0.8154(4) 0.6081(3) 0.5248(3) 0.0496(14) Uani 1 1 d . . . . .
C91 C 0.7471(5) 0.1328(4) 0.4556(4) 0.061(2) Uani 1 1 d . . . . .
H91 H 0.7880 0.1647 0.4447 0.073 Uiso 1 1 calc R U . . .
N15 N 0.6733(4) 0.0859(3) 0.3967(3) 0.0541(15) Uani 1 1 d . . . . .
C34 C 1.5222(4) 0.6953(3) 0.8743(3) 0.0459(17) Uani 1 1 d . . . . .
C86 C 0.5763(5) 0.1983(4) 0.4211(4) 0.059(2) Uani 1 1 d . . . . .
H86 H 0.6054 0.2337 0.4064 0.071 Uiso 1 1 calc R U . . .
C54 C 0.9350(6) 0.6407(4) 0.6796(3) 0.057(2) Uani 1 1 d . . . . .
H54 H 0.9064 0.6623 0.7067 0.069 Uiso 1 1 calc R U . . .
C32 C 1.4903(5) 0.7651(4) 0.8102(4) 0.059(2) Uani 1 1 d . . . . .
C50 C 1.1644(6) 0.7250(4) 0.7094(4) 0.069(2) Uani 1 1 d . . . . .
H50A H 1.1823 0.7496 0.7576 0.082 Uiso 1 1 calc R U . . .
H50B H 1.1777 0.7599 0.6900 0.082 Uiso 1 1 calc R U . . .
C56 C 0.8697(6) 0.6731(4) 0.5820(4) 0.061(2) Uani 1 1 d . . . . .
H56A H 0.8910 0.7089 0.5655 0.073 Uiso 1 1 calc R U . . .
H56B H 0.8357 0.6880 0.6068 0.073 Uiso 1 1 calc R U . . .
C77 C 0.3593(5) 0.1428(4) 0.5564(4) 0.0541(19) Uani 1 1 d . . . . .
C64 C 0.7087(4) 0.7054(3) 0.1393(3) 0.0446(16) Uani 1 1 d . . . . .
C102 C 0.7868(4) 0.0298(4) 1.0569(3) 0.0414(15) Uani 1 1 d . . . . .
C39 C 1.5106(4) 0.5826(3) 0.9795(3) 0.0430(16) Uani 1 1 d . . . . .
H39A H 1.4714 0.5962 0.9991 0.052 Uiso 1 1 calc R U . . .
H39B H 1.5679 0.6108 1.0124 0.052 Uiso 1 1 calc R U . . .
C30 C 0.9780(5) 0.9608(3) 0.9890(3) 0.0440(16) Uani 1 1 d . . . . .
H30A H 1.0068 0.9457 1.0224 0.053 Uiso 1 1 calc R U . . .
H30B H 0.9196 0.9501 0.9866 0.053 Uiso 1 1 calc R U . . .
C16 C 1.0298(5) 0.2140(4) 0.6252(4) 0.059(2) Uani 1 1 d . . . . .
H16 H 1.0640 0.1891 0.6159 0.071 Uiso 1 1 calc R U . . .
C83 C 0.5695(5) 0.2247(3) 0.5279(4) 0.054(2) Uani 1 1 d . . . . .
C101 C 0.7353(4) -0.1397(3) 0.9119(3) 0.0372(14) Uani 1 1 d . . . . .
C37 C 1.5343(5) 0.7408(4) 0.7719(4) 0.063(2) Uani 1 1 d . . . . .
H37 H 1.5387 0.7559 0.7373 0.075 Uiso 1 1 calc R U . . .
C38 C 1.5198(6) 0.6732(3) 0.9332(4) 0.058(2) Uani 1 1 d . . . . .
H38A H 1.5744 0.7005 0.9702 0.070 Uiso 1 1 calc R U . . .
H38B H 1.4767 0.6854 0.9482 0.070 Uiso 1 1 calc R U . . .
C87 C 0.7090(5) 0.2296(3) 0.5207(4) 0.057(2) Uani 1 1 d . . . . .
H87A H 0.7399 0.2592 0.5023 0.069 Uiso 1 1 calc R U . . .
H87B H 0.7275 0.2561 0.5687 0.069 Uiso 1 1 calc R U . . .
C78 C 0.2671(5) 0.0080(4) 0.3711(4) 0.056(2) Uani 1 1 d . . . . .
C57 C 0.7460(5) 0.5523(4) 0.5234(4) 0.0494(17) Uani 1 1 d . . . . .
H57 H 0.7092 0.5701 0.5439 0.059 Uiso 1 1 calc R U . . .
C109 C 0.9198(4) 0.0419(3) 0.7739(3) 0.0417(15) Uani 1 1 d . . . . .
H10G H 0.9064 -0.0022 0.7381 0.050 Uiso 1 1 calc R U . . .
H10H H 0.9131 0.0753 0.7534 0.050 Uiso 1 1 calc R U . . .
C17 C 1.0066(4) 0.2177(3) 0.6795(3) 0.0458(16) Uani 1 1 d . . . . .
H17 H 1.0260 0.1962 0.7078 0.055 Uiso 1 1 calc R U . . .
C67 C 0.6172(4) 0.6109(4) 0.2701(3) 0.0458(16) Uani 1 1 d . . . . .
H67A H 0.6071 0.5697 0.2813 0.055 Uiso 1 1 calc R U . . .
H67B H 0.6408 0.6517 0.3120 0.055 Uiso 1 1 calc R U . . .
C58 C 0.8160(5) 0.6003(3) 0.4623(3) 0.0460(17) Uani 1 1 d . . . . .
C35 C 1.5664(5) 0.6741(4) 0.8356(4) 0.063(2) Uani 1 1 d . . . . .
H35 H 1.5940 0.6445 0.8441 0.076 Uiso 1 1 calc R U . . .
C84 C 0.4726(5) 0.0885(4) 0.3443(4) 0.056(2) Uani 1 1 d . . . . .
C88 C 0.6208(6) 0.1099(4) 0.3534(4) 0.070(2) Uani 1 1 d . . . . .
H88 H 0.6270 0.1129 0.3140 0.084 Uiso 1 1 calc R U . . .
C94 C 0.7376(6) -0.0504(4) 0.4247(4) 0.064(2) Uani 1 1 d . . . . .
H94A H 0.7972 -0.0432 0.4335 0.076 Uiso 1 1 calc R U . . .
H94B H 0.7051 -0.0832 0.3784 0.076 Uiso 1 1 calc R U . . .
C79 C 0.2337(5) 0.0627(3) 0.4624(4) 0.058(2) Uani 1 1 d . . . . .
H79 H 0.1774 0.0641 0.4592 0.069 Uiso 1 1 calc R U . . .
C20 C 1.0188(5) 0.4832(4) 0.5230(4) 0.0516(18) Uani 1 1 d . . . . .
H20A H 1.0626 0.4700 0.5102 0.062 Uiso 1 1 calc R U . . .
H20B H 1.0455 0.5171 0.5692 0.062 Uiso 1 1 calc R U . . .
C47 C 1.2927(5) 0.6103(4) 0.7077(3) 0.0527(19) Uani 1 1 d . . . . .
H47 H 1.3487 0.6218 0.7414 0.063 Uiso 1 1 calc R U . . .
C36 C 1.5699(6) 0.6970(4) 0.7834(5) 0.078(3) Uani 1 1 d . . . . .
H36 H 1.5982 0.6809 0.7562 0.093 Uiso 1 1 calc R U . . .
C52 C 1.0219(6) 0.6961(4) 0.6317(3) 0.055(2) Uani 1 1 d . . . . .
C90 C 0.6606(5) 0.0170(4) 0.3824(4) 0.0568(19) Uani 1 1 d . . . . .
C46 C 1.2522(5) 0.6803(3) 0.6523(3) 0.0510(18) Uani 1 1 d . . . . .
C40 C 1.4944(5) 0.5071(3) 0.9690(3) 0.0484(17) Uani 1 1 d . . . . .
H40A H 1.4365 0.4786 0.9372 0.058 Uiso 1 1 calc R U . . .
H40B H 1.5328 0.4928 0.9489 0.058 Uiso 1 1 calc R U . . .
C82 C 0.3394(5) 0.1044(4) 0.3440(4) 0.062(2) Uani 1 1 d . . . . .
H82A H 0.3169 0.0678 0.2994 0.074 Uiso 1 1 calc R U . . .
H82B H 0.3219 0.1425 0.3396 0.074 Uiso 1 1 calc R U . . .
C93 C 0.8246(5) 0.0696(4) 0.5921(4) 0.064(2) Uani 1 1 d . . . . .
H93A H 0.8761 0.0669 0.5851 0.077 Uiso 1 1 calc R U . . .
H93B H 0.8413 0.1023 0.6379 0.077 Uiso 1 1 calc R U . . .
C89 C 0.7496(5) 0.1447(4) 0.5644(5) 0.063(2) Uani 1 1 d . U . . .
O2 O 0.8797(2) 0.43081(19) 1.02943(18) 0.0310(9) Uani 1 1 d . . . . .
O4 O 0.7813(2) 0.37226(19) 0.81796(18) 0.0314(9) Uani 1 1 d . . . . .
O5 O 0.9497(3) 0.46498(17) 0.93398(17) 0.0312(9) Uani 1 1 d . . . . .
O8 O 0.8790(3) 0.2893(2) 0.76232(19) 0.0407(10) Uani 1 1 d . . . . .
O3 O 0.9933(3) 0.4262(2) 0.8232(2) 0.0461(11) Uani 1 1 d . . . . .
O1W O 0.8302(3) 0.3919(3) 0.7088(2) 0.0444(11) Uani 1 1 d D . . . .
O1 O 1.0591(2) 0.4001(2) 1.0035(2) 0.0352(9) Uani 1 1 d . . . . .
O14 O 0.6777(3) 0.3919(2) 0.0571(2) 0.0508(12) Uani 1 1 d . . . . .
O31 O 0.9434(3) 0.4780(3) 0.6748(2) 0.0604(14) Uani 1 1 d . . . . .
N50 N 0.8991(4) 0.5643(3) 0.6556(3) 0.0523(15) Uani 1 1 d . . . . .
C59 C 0.7111(4) 0.4371(3) 0.0382(3) 0.0372(14) Uani 1 1 d . . . . .
N52 N 0.7755(4) 0.5074(3) 0.5527(3) 0.0539(15) Uani 1 1 d . . . . .
C51 C 0.9574(6) 0.5396(4) 0.6835(3) 0.055(2) Uani 1 1 d . . . . .
C55 C 0.8093(5) 0.5242(4) 0.6246(4) 0.057(2) Uani 1 1 d . . . . .
H55A H 0.7799 0.5503 0.6460 0.069 Uiso 1 1 calc R U . . .
H55B H 0.7977 0.4810 0.6324 0.069 Uiso 1 1 calc R U . . .
O12 O 1.4521(6) 0.8325(5) 0.7501(5) 0.153(4) Uani 1 1 d . . . . .
C31 C 1.4537(8) 0.8125(7) 0.7934(8) 0.117(5) Uani 1 1 d . . . . .
O13 O 1.4191(10) 0.8362(7) 0.8377(8) 0.211(6) Uani 1 1 d . U . . .
H1WA H 0.783(2) 0.394(3) 0.690(3) 0.04(2) Uiso 1 1 d D . . . .
H1WB H 0.853(5) 0.421(3) 0.694(4) 0.08(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.767(4) . ?
U1 O1 1.775(4) . ?
U1 O5 2.263(3) 2_767 ?
U1 O5 2.295(3) . ?
U1 O11 2.375(4) 2_767 ?
U1 O6 2.504(3) . ?
U1 O7 2.532(4) . ?
U1 C1 2.855(5) . ?
U1 U1 3.6678(4) 2_767 ?
U1 U2 3.9615(3) . ?
U1 U2 4.0407(3) 2_767 ?
U2 O3 1.766(4) . ?
U2 O4 1.775(4) . ?
U2 O5 2.224(3) . ?
U2 O8 2.286(4) . ?
U2 O10 2.436(4) . ?
U2 O1W 2.455(4) . ?
U2 O6 2.595(3) . ?
U2 U1 4.0407(3) 2_767 ?
O7 C1 1.264(6) . ?
O6 C1 1.257(6) . ?
O37 C78 1.251(9) . ?
O19 C70 1.225(7) . ?
O16 C69 1.228(7) . ?
O23 C95 1.219(7) . ?
O24 C105 1.217(7) . ?
N21 C69 1.355(8) . ?
N21 C72 1.448(8) . ?
N21 C73 1.453(8) . ?
O26 C43 1.224(8) . ?
O29 C58 1.216(8) . ?
O20 C112 1.216(7) . ?
O15 C63 1.233(7) . ?
O17 C75 1.222(7) . ?
O21 C106 1.222(7) . ?
O25 C101 1.251(8) . ?
O30 C45 1.229(8) . ?
O10 C21 1.244(7) . ?
N39 C112 1.367(8) . ?
N39 C110 1.423(8) . ?
N39 C111 1.467(8) . ?
O11 C21 1.260(7) . ?
O11 U1 2.375(4) 2_767 ?
N27 C75 1.374(8) 2_665 ?
N27 C62 1.434(8) . ?
N27 C60 1.442(8) . ?
O35 C90 1.227(8) . ?
N28 C59 1.360(8) . ?
N28 C61 1.438(8) . ?
N28 C60 1.442(7) . ?
O33 C83 1.224(8) . ?
N17 C59 1.361(7) 2_665 ?
N17 C76 1.445(7) . ?
N17 C74 1.453(8) . ?
O32 C89 1.207(10) . ?
O18 C64 1.216(8) . ?
N35 C106 1.377(8) . ?
N35 C104 1.438(8) . ?
N35 C107 1.451(7) . ?
N1 C8 1.485(8) . ?
N1 C9 1.491(7) . ?
C21 C22 1.510(8) . ?
O22 C102 1.219(8) . ?
O28 C52 1.221(8) . ?
O27 C46 1.225(8) . ?
C8 C6 1.489(8) . ?
N25 C63 1.366(8) . ?
N25 C66 1.430(8) . ?
N25 C67 1.454(8) . ?
O36 C84 1.214(9) . ?
N18 C75 1.365(8) . ?
N18 C73 1.442(8) . ?
N18 C76 1.456(7) . ?
C76 C60 1.536(8) 2_665 ?
O34 C77 1.191(8) . ?
N38 C105 1.353(8) . ?
N38 C109 1.440(8) . ?
N38 C108 1.463(8) . ?
N5 C77 1.379(9) . ?
N5 C94 1.430(9) 2_656 ?
N5 C79 1.459(8) . ?
N31 C102 1.358(8) . ?
N31 C99 1.439(8) . ?
N31 C97 1.457(7) . ?
N19 C70 1.335(8) . ?
N19 C74 1.441(8) . ?
N19 C72 1.456(7) . ?
O9 C11 1.202(8) . ?
N11 C84 1.382(10) . ?
N11 C82 1.419(10) . ?
N11 C85 1.440(9) . ?
N6 C77 1.366(9) . ?
N6 C81 1.458(9) . ?
N6 C80 1.463(8) . ?
C60 C76 1.536(8) 2_665 ?
N46 C45 1.355(9) . ?
N46 C49 1.427(10) . ?
N46 C48 1.430(9) . ?
N44 C46 1.355(9) . ?
N44 C48 1.451(9) . ?
N44 C50 1.453(10) . ?
N32 C102 1.341(8) . ?
N32 C100 1.413(8) . ?
N32 C104 1.455(8) . ?
N20 C70 1.366(8) . ?
N20 C68 1.424(8) . ?
N20 C71 1.435(8) . ?
N10 C83 1.394(10) . ?
N10 C86 1.416(9) . ?
N10 C87 1.425(9) . ?
N37 C105 1.358(8) . ?
N37 C107 1.441(8) . ?
N37 C103 1.443(8) . ?
N29 C95 1.397(8) . ?
N29 C97 1.421(8) . ?
N29 C96 1.442(7) . ?
C27 C26 1.375(8) . ?
C27 C22 1.382(7) . ?
N36 C106 1.356(8) . ?
N36 C108 1.441(7) . ?
N36 C110 1.460(8) . ?
N40 C95 1.360(8) 2_757 ?
N40 C109 1.422(8) . ?
N40 C111 1.451(8) . ?
N33 C101 1.333(8) . ?
N33 C98 1.464(7) . ?
N33 C99 1.468(8) . ?
C3 C4 1.367(8) . ?
C3 C2 1.408(8) . ?
N26 C63 1.331(8) . ?
N26 C61 1.454(8) . ?
N26 C65 1.459(8) . ?
N30 C112 1.357(8) 2_757 ?
N30 C98 1.452(8) . ?
N30 C96 1.454(8) . ?
N34 C101 1.334(8) . ?
N34 C100 1.449(8) . ?
N34 C103 1.478(7) . ?
N3 C18 1.483(8) . ?
N3 C19 1.489(7) . ?
N23 C64 1.375(8) . ?
N23 C68 1.450(8) . ?
N23 C66 1.463(8) . ?
C6 C7 1.384(8) . ?
C6 C5 1.389(9) . ?
N41 C43 1.358(8) . ?
N41 C44 1.420(9) . ?
N41 C42 1.455(8) . ?
N4 C38 1.432(8) . ?
N4 C39 1.453(7) . ?
N16 C90 1.405(9) . ?
N16 C94 1.414(9) . ?
N16 C92 1.428(9) . ?
N2 C28 1.456(7) . ?
N2 C29 1.481(7) . ?
N43 C46 1.376(10) . ?
N43 C47 1.431(8) . ?
N43 C44 1.433(10) . ?
C2 C7 1.381(7) . ?
C2 C1 1.491(8) . ?
N24 C64 1.377(9) . ?
N24 C62 1.440(8) . ?
N24 C65 1.441(8) . ?
C24 C25 1.368(9) . ?
C24 C23 1.370(8) . ?
N12 C88 1.387(11) . ?
N12 C84 1.403(10) . ?
N12 C86 1.458(9) . ?
C13 C14 1.381(8) . ?
C13 C12 1.388(8) . ?
C14 C15 1.400(10) . ?
C14 C18 1.494(8) . ?
C28 C26 1.509(8) . ?
C72 C71 1.558(9) . ?
C22 C23 1.377(8) . ?
C42 N42 1.440(8) . ?
C42 C57 1.533(10) 2_766 ?
N7 C78 1.367(10) . ?
N7 C93 1.429(9) 2_656 ?
N7 C79 1.446(9) . ?
N22 C69 1.372(8) . ?
N22 C71 1.429(8) . ?
N22 C67 1.452(8) . ?
C4 C5 1.379(9) . ?
C26 C25 1.390(9) . ?
N48 C52 1.343(10) . ?
N48 C56 1.438(10) . ?
N48 C54 1.461(8) . ?
C49 N49 1.471(10) . ?
N47 C52 1.347(9) . ?
N47 C50 1.420(11) . ?
N47 C53 1.471(9) . ?
N45 C45 1.369(9) . ?
N45 C47 1.424(8) . ?
N45 C41 1.433(8) . ?
N49 C51 1.365(10) . ?
N49 C53 1.442(9) . ?
N9 C83 1.355(9) . ?
N9 C81 1.424(10) . ?
N9 C85 1.451(9) . ?
C75 N27 1.374(8) 2_665 ?
C66 C65 1.515(9) . ?
C12 C17 1.395(9) . ?
C12 C11 1.488(9) . ?
N42 C58 1.379(9) 2_766 ?
N42 C41 1.429(8) . ?
C100 C99 1.541(9) . ?
C11 O8 1.282(8) . ?
C43 N52 1.389(9) 2_766 ?
C80 N8 1.461(10) . ?
C80 C79 1.558(10) . ?
C9 C10 1.478(9) . ?
N13 C91 1.415(10) . ?
N13 C87 1.416(9) . ?
N13 C89 1.431(10) . ?
C95 N40 1.360(8) 2_757 ?
N14 C89 1.350(10) . ?
N14 C92 1.427(10) . ?
N14 C93 1.444(9) . ?
C96 C111 1.532(9) 2_757 ?
C53 C54 1.526(12) . ?
C19 C20 1.494(9) . ?
C108 C107 1.525(9) . ?
C48 C47 1.558(11) . ?
C92 C91 1.552(11) . ?
C85 C86 1.544(11) . ?
C15 C16 1.397(10) . ?
C112 N30 1.357(8) 2_757 ?
C10 C10 1.510(12) 2_656 ?
N8 C78 1.349(9) . ?
N8 C82 1.432(10) . ?
C29 C30 1.504(8) . ?
C33 C34 1.357(9) . ?
C33 C32 1.398(10) . ?
C111 C96 1.532(9) 2_757 ?
N51 C58 1.356(8) . ?
N51 C57 1.441(9) . ?
N51 C56 1.451(9) . ?
C91 N15 1.431(9) . ?
N15 C90 1.364(9) . ?
N15 C88 1.454(10) . ?
C34 C35 1.368(10) . ?
C34 C38 1.523(9) . ?
C54 N50 1.460(9) . ?
C32 C37 1.379(12) . ?
C32 C31 1.428(13) . ?
C39 C40 1.505(8) . ?
C30 C30 1.514(11) 2_777 ?
C16 C17 1.362(10) . ?
C37 C36 1.310(11) . ?
C57 N52 1.440(8) . ?
C57 C42 1.534(10) 2_766 ?
C58 N42 1.379(9) 2_766 ?
C35 C36 1.394(11) . ?
C94 N5 1.430(9) 2_656 ?
C20 C20 1.528(12) 2_766 ?
C40 C40 1.472(12) 2_867 ?
C93 N7 1.429(9) 2_656 ?
O5 U1 2.263(3) 2_767 ?
O14 C59 1.230(7) . ?
O31 C51 1.226(8) . ?
N50 C51 1.365(10) . ?
N50 C55 1.430(10) . ?
C59 N17 1.361(7) 2_665 ?
N52 C43 1.389(9) 2_766 ?
N52 C55 1.449(8) . ?
O12 C31 1.158(13) . ?
C31 O13 1.340(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 174.69(16) . . ?
O2 U1 O5 92.85(16) . 2_767 ?
O1 U1 O5 91.05(16) . 2_767 ?
O2 U1 O5 89.53(16) . . ?
O1 U1 O5 95.06(16) . . ?
O5 U1 O5 72.82(14) 2_767 . ?
O2 U1 O11 88.54(16) . 2_767 ?
O1 U1 O11 87.69(17) . 2_767 ?
O5 U1 O11 92.56(13) 2_767 2_767 ?
O5 U1 O11 165.13(14) . 2_767 ?
O2 U1 O6 93.14(16) . . ?
O1 U1 O6 86.16(16) . . ?
O5 U1 O6 140.05(12) 2_767 . ?
O5 U1 O6 67.77(11) . . ?
O11 U1 O6 127.05(13) 2_767 . ?
O2 U1 O7 81.49(16) . . ?
O1 U1 O7 94.01(16) . . ?
O5 U1 O7 168.02(13) 2_767 . ?
O5 U1 O7 117.43(12) . . ?
O11 U1 O7 76.83(13) 2_767 . ?
O6 U1 O7 51.33(11) . . ?
O2 U1 C1 81.85(17) . . ?
O1 U1 C1 95.37(17) . . ?
O5 U1 C1 163.28(13) 2_767 . ?
O5 U1 C1 91.21(13) . . ?
O11 U1 C1 103.09(15) 2_767 . ?
O6 U1 C1 26.09(13) . . ?
O7 U1 C1 26.27(13) . . ?
O2 U1 U1 91.46(12) . 2_767 ?
O1 U1 U1 93.82(12) . 2_767 ?
O5 U1 U1 36.71(9) 2_767 2_767 ?
O5 U1 U1 36.11(8) . 2_767 ?
O11 U1 U1 129.21(10) 2_767 2_767 ?
O6 U1 U1 103.66(8) . 2_767 ?
O7 U1 U1 153.09(8) . 2_767 ?
C1 U1 U1 127.16(10) . 2_767 ?
O2 U1 U2 94.85(12) . . ?
O1 U1 U2 87.99(12) . . ?
O5 U1 U2 100.26(9) 2_767 . ?
O5 U1 U2 28.26(8) . . ?
O11 U1 U2 166.54(10) 2_767 . ?
O6 U1 U2 39.85(8) . . ?
O7 U1 U2 90.77(8) . . ?
C1 U1 U2 64.66(10) . . ?
U1 U1 U2 63.825(6) 2_767 . ?
O2 U1 U2 86.58(12) . 2_767 ?
O1 U1 U2 95.44(12) . 2_767 ?
O5 U1 U2 25.52(9) 2_767 2_767 ?
O5 U1 U2 97.48(8) . 2_767 ?
O11 U1 U2 67.69(10) 2_767 2_767 ?
O6 U1 U2 165.25(8) . 2_767 ?
O7 U1 U2 142.77(8) . 2_767 ?
C1 U1 U2 165.46(11) . 2_767 ?
U1 U1 U2 61.624(6) 2_767 2_767 ?
U2 U1 U2 125.449(6) . 2_767 ?
O3 U2 O4 174.01(18) . . ?
O3 U2 O5 86.13(17) . . ?
O4 U2 O5 97.99(16) . . ?
O3 U2 O8 84.56(18) . . ?
O4 U2 O8 95.65(17) . . ?
O5 U2 O8 133.19(14) . . ?
O3 U2 O10 94.64(18) . . ?
O4 U2 O10 81.98(16) . . ?
O5 U2 O10 78.65(14) . . ?
O8 U2 O10 147.78(14) . . ?
O3 U2 O1W 89.99(19) . . ?
O4 U2 O1W 84.19(17) . . ?
O5 U2 O1W 147.37(14) . . ?
O8 U2 O1W 78.40(15) . . ?
O10 U2 O1W 69.38(15) . . ?
O3 U2 O6 108.80(17) . . ?
O4 U2 O6 76.91(15) . . ?
O5 U2 O6 67.10(11) . . ?
O8 U2 O6 72.90(13) . . ?
O10 U2 O6 136.24(13) . . ?
O1W U2 O6 143.57(14) . . ?
O3 U2 U1 93.83(14) . . ?
O4 U2 U1 91.87(12) . . ?
O5 U2 U1 29.25(9) . . ?
O8 U2 U1 106.10(10) . . ?
O10 U2 U1 106.09(10) . . ?
O1W U2 U1 174.34(12) . . ?
O6 U2 U1 38.20(8) . . ?
O3 U2 U1 72.82(14) . 2_767 ?
O4 U2 U1 109.23(12) . 2_767 ?
O5 U2 U1 26.00(9) . 2_767 ?
O8 U2 U1 147.82(11) . 2_767 ?
O10 U2 U1 58.97(10) . 2_767 ?
O1W U2 U1 123.04(12) . 2_767 ?
O6 U2 U1 92.74(8) . 2_767 ?
U1 U2 U1 54.550(6) . 2_767 ?
C1 O7 U1 91.3(3) . . ?
C1 O6 U1 92.7(3) . . ?
C1 O6 U2 153.7(4) . . ?
U1 O6 U2 101.95(12) . . ?
C69 N21 C72 112.6(5) . . ?
C69 N21 C73 120.6(5) . . ?
C72 N21 C73 126.1(5) . . ?
C21 O10 U2 138.9(4) . . ?
C112 N39 C110 121.8(5) . . ?
C112 N39 C111 111.8(6) . . ?
C110 N39 C111 125.7(5) . . ?
C21 O11 U1 117.9(4) . 2_767 ?
C75 N27 C62 121.5(5) 2_665 . ?
C75 N27 C60 113.0(5) 2_665 . ?
C62 N27 C60 122.9(5) . . ?
C59 N28 C61 123.5(5) . . ?
C59 N28 C60 112.7(5) . . ?
C61 N28 C60 123.0(5) . . ?
C59 N17 C76 111.6(5) 2_665 . ?
C59 N17 C74 121.8(5) 2_665 . ?
C76 N17 C74 122.2(5) . . ?
C106 N35 C104 123.8(5) . . ?
C106 N35 C107 111.2(5) . . ?
C104 N35 C107 124.8(5) . . ?
C8 N1 C9 111.2(5) . . ?
O10 C21 O11 123.6(5) . . ?
O10 C21 C22 118.1(5) . . ?
O11 C21 C22 118.2(5) . . ?
N1 C8 C6 113.0(5) . . ?
C63 N25 C66 111.8(5) . . ?
C63 N25 C67 123.2(5) . . ?
C66 N25 C67 124.8(6) . . ?
C75 N18 C73 123.2(5) . . ?
C75 N18 C76 113.0(5) . . ?
C73 N18 C76 122.8(5) . . ?
N17 C76 N18 112.6(5) . . ?
N17 C76 C60 103.9(4) . 2_665 ?
N18 C76 C60 103.0(5) . 2_665 ?
C105 N38 C109 123.8(6) . . ?
C105 N38 C108 112.9(5) . . ?
C109 N38 C108 123.1(5) . . ?
C77 N5 C94 121.6(6) . 2_656 ?
C77 N5 C79 113.5(6) . . ?
C94 N5 C79 122.7(6) 2_656 . ?
C102 N31 C99 112.4(5) . . ?
C102 N31 C97 123.0(5) . . ?
C99 N31 C97 124.1(5) . . ?
C70 N19 C74 122.9(5) . . ?
C70 N19 C72 113.1(5) . . ?
C74 N19 C72 123.8(5) . . ?
C84 N11 C82 121.8(6) . . ?
C84 N11 C85 112.7(7) . . ?
C82 N11 C85 125.4(7) . . ?
C77 N6 C81 123.5(6) . . ?
C77 N6 C80 113.6(6) . . ?
C81 N6 C80 122.7(6) . . ?
N27 C60 N28 114.3(5) . . ?
N27 C60 C76 103.6(5) . 2_665 ?
N28 C60 C76 102.8(4) . 2_665 ?
C45 N46 C49 120.4(6) . . ?
C45 N46 C48 112.9(7) . . ?
C49 N46 C48 126.7(6) . . ?
C46 N44 C48 112.9(6) . . ?
C46 N44 C50 122.2(6) . . ?
C48 N44 C50 123.6(6) . . ?
C102 N32 C100 114.5(5) . . ?
C102 N32 C104 123.1(5) . . ?
C100 N32 C104 121.4(5) . . ?
C70 N20 C68 123.4(6) . . ?
C70 N20 C71 112.0(5) . . ?
C68 N20 C71 124.0(5) . . ?
C83 N10 C86 111.7(6) . . ?
C83 N10 C87 122.1(6) . . ?
C86 N10 C87 125.2(7) . . ?
C105 N37 C107 112.5(5) . . ?
C105 N37 C103 122.7(5) . . ?
C107 N37 C103 123.9(6) . . ?
C95 N29 C97 122.7(5) . . ?
C95 N29 C96 111.0(5) . . ?
C97 N29 C96 124.4(5) . . ?
C26 C27 C22 121.1(5) . . ?
C106 N36 C108 112.5(5) . . ?
C106 N36 C110 122.9(5) . . ?
C108 N36 C110 124.1(5) . . ?
C95 N40 C109 123.4(5) 2_757 . ?
C95 N40 C111 111.7(5) 2_757 . ?
C109 N40 C111 123.9(5) . . ?
C101 N33 C98 125.5(6) . . ?
C101 N33 C99 111.5(5) . . ?
C98 N33 C99 122.2(5) . . ?
C4 C3 C2 119.3(5) . . ?
C63 N26 C61 122.2(5) . . ?
C63 N26 C65 112.5(5) . . ?
C61 N26 C65 123.8(5) . . ?
C112 N30 C98 122.6(5) 2_757 . ?
C112 N30 C96 113.4(5) 2_757 . ?
C98 N30 C96 123.7(6) . . ?
C101 N34 C100 113.8(5) . . ?
C101 N34 C103 122.7(6) . . ?
C100 N34 C103 122.5(5) . . ?
C18 N3 C19 110.1(5) . . ?
C64 N23 C68 121.9(5) . . ?
C64 N23 C66 111.0(6) . . ?
C68 N23 C66 124.6(6) . . ?
C7 C6 C5 118.4(5) . . ?
C7 C6 C8 121.3(6) . . ?
C5 C6 C8 120.3(6) . . ?
C43 N41 C44 124.0(6) . . ?
C43 N41 C42 112.2(6) . . ?
C44 N41 C42 123.5(6) . . ?
C38 N4 C39 115.1(5) . . ?
C90 N16 C94 120.2(6) . . ?
C90 N16 C92 111.6(6) . . ?
C94 N16 C92 127.9(7) . . ?
N28 C61 N26 113.7(5) . . ?
C28 N2 C29 114.7(4) . . ?
C46 N43 C47 112.7(7) . . ?
C46 N43 C44 122.3(6) . . ?
C47 N43 C44 124.8(6) . . ?
N19 C74 N17 114.5(5) . . ?
C7 C2 C3 119.2(5) . . ?
C7 C2 C1 121.3(5) . . ?
C3 C2 C1 119.0(5) . . ?
C64 N24 C62 120.9(6) . . ?
C64 N24 C65 113.2(5) . . ?
C62 N24 C65 125.8(6) . . ?
C25 C24 C23 120.0(6) . . ?
C88 N12 C84 123.0(7) . . ?
C88 N12 C86 123.7(7) . . ?
C84 N12 C86 110.3(7) . . ?
O6 C1 O7 119.8(5) . . ?
O6 C1 C2 120.7(5) . . ?
O7 C1 C2 119.3(5) . . ?
O6 C1 U1 61.2(3) . . ?
O7 C1 U1 62.5(3) . . ?
C2 C1 U1 157.0(4) . . ?
C14 C13 C12 120.8(6) . . ?
N39 C110 N36 114.4(5) . . ?
C13 C14 C15 118.7(6) . . ?
C13 C14 C18 119.7(6) . . ?
C15 C14 C18 121.5(6) . . ?
C2 C7 C6 121.4(6) . . ?
N2 C28 C26 110.8(5) . . ?
N21 C72 N19 114.5(5) . . ?
N21 C72 C71 102.7(5) . . ?
N19 C72 C71 102.0(5) . . ?
C23 C22 C27 119.4(5) . . ?
C23 C22 C21 120.2(5) . . ?
C27 C22 C21 120.4(5) . . ?
N42 C42 N41 113.8(6) . . ?
N42 C42 C57 103.0(6) . 2_766 ?
N41 C42 C57 103.3(5) . 2_766 ?
C78 N7 C93 123.0(7) . 2_656 ?
C78 N7 C79 112.9(6) . . ?
C93 N7 C79 123.3(7) 2_656 . ?
C69 N22 C71 112.2(5) . . ?
C69 N22 C67 120.3(5) . . ?
C71 N22 C67 126.0(5) . . ?
C3 C4 C5 121.0(6) . . ?
C24 C23 C22 120.2(5) . . ?
C27 C26 C25 118.3(5) . . ?
C27 C26 C28 120.4(6) . . ?
C25 C26 C28 121.3(5) . . ?
C52 N48 C56 123.4(6) . . ?
C52 N48 C54 112.7(6) . . ?
C56 N48 C54 123.3(7) . . ?
N46 C49 N49 114.0(5) . . ?
C52 N47 C50 122.3(7) . . ?
C52 N47 C53 110.8(7) . . ?
C50 N47 C53 122.2(6) . . ?
C45 N45 C47 112.7(6) . . ?
C45 N45 C41 120.3(6) . . ?
C47 N45 C41 124.4(6) . . ?
C51 N49 C53 111.5(7) . . ?
C51 N49 C49 123.0(6) . . ?
C53 N49 C49 125.5(7) . . ?
C24 C25 C26 120.9(6) . . ?
N27 C62 N24 115.6(5) . . ?
C83 N9 C81 122.4(7) . . ?
C83 N9 C85 111.7(7) . . ?
C81 N9 C85 124.4(6) . . ?
N3 C18 C14 112.2(5) . . ?
O17 C75 N18 126.7(6) . . ?
O17 C75 N27 126.2(6) . 2_665 ?
N18 C75 N27 107.2(5) . 2_665 ?
N25 C66 N23 114.2(5) . . ?
N25 C66 C65 104.2(5) . . ?
N23 C66 C65 104.8(5) . . ?
C13 C12 C17 119.7(6) . . ?
C13 C12 C11 120.7(6) . . ?
C17 C12 C11 119.5(5) . . ?
C58 N42 C41 122.2(6) 2_766 . ?
C58 N42 C42 112.4(6) 2_766 . ?
C41 N42 C42 124.9(6) . . ?
O24 C105 N38 126.7(7) . . ?
O24 C105 N37 125.3(6) . . ?
N38 C105 N37 108.0(6) . . ?
N32 C100 N34 114.8(5) . . ?
N32 C100 C99 102.7(5) . . ?
N34 C100 C99 101.7(5) . . ?
O9 C11 O8 122.9(7) . . ?
O9 C11 C12 119.1(7) . . ?
O8 C11 C12 117.9(5) . . ?
O16 C69 N21 125.8(6) . . ?
O16 C69 N22 125.5(6) . . ?
N21 C69 N22 108.7(5) . . ?
O26 C43 N41 126.5(7) . . ?
O26 C43 N52 125.0(7) . 2_766 ?
N41 C43 N52 108.5(6) . 2_766 ?
N8 C80 N6 115.1(6) . . ?
N8 C80 C79 103.4(6) . . ?
N6 C80 C79 103.0(5) . . ?
O21 C106 N36 126.7(6) . . ?
O21 C106 N35 124.8(6) . . ?
N36 C106 N35 108.5(5) . . ?
N35 C104 N32 113.3(5) . . ?
O30 C45 N46 125.5(7) . . ?
O30 C45 N45 126.6(7) . . ?
N46 C45 N45 107.9(6) . . ?
N9 C81 N6 114.1(6) . . ?
C10 C9 N1 114.3(5) . . ?
C91 N13 C87 127.3(7) . . ?
C91 N13 C89 111.3(7) . . ?
C87 N13 C89 121.0(7) . . ?
O15 C63 N26 125.8(6) . . ?
O15 C63 N25 125.6(6) . . ?
N26 C63 N25 108.5(5) . . ?
N42 C41 N45 113.2(5) . . ?
N41 C44 N43 116.2(6) . . ?
O23 C95 N40 126.7(6) . 2_757 ?
O23 C95 N29 124.7(6) . . ?
N40 C95 N29 108.6(5) 2_757 . ?
C89 N14 C92 112.8(7) . . ?
C89 N14 C93 122.6(7) . . ?
C92 N14 C93 124.0(7) . . ?
N29 C96 N30 114.7(5) . . ?
N29 C96 C111 104.1(5) . 2_757 ?
N30 C96 C111 102.8(5) . 2_757 ?
N18 C73 N21 113.0(5) . . ?
N49 C53 N47 113.8(6) . . ?
N49 C53 C54 104.2(6) . . ?
N47 C53 C54 103.8(6) . . ?
N29 C97 N31 115.1(5) . . ?
N3 C19 C20 113.8(5) . . ?
N36 C108 N38 114.5(5) . . ?
N36 C108 C107 103.8(5) . . ?
N38 C108 C107 102.3(5) . . ?
N46 C48 N44 116.2(6) . . ?
N46 C48 C47 103.0(6) . . ?
N44 C48 C47 102.4(6) . . ?
N37 C107 N35 114.3(5) . . ?
N37 C107 C108 104.2(5) . . ?
N35 C107 C108 103.9(5) . . ?
N30 C98 N33 112.9(5) . . ?
N14 C92 N16 114.8(6) . . ?
N14 C92 C91 104.4(7) . . ?
N16 C92 C91 104.3(6) . . ?
N24 C65 N26 114.6(5) . . ?
N24 C65 C66 103.1(5) . . ?
N26 C65 C66 102.7(5) . . ?
N11 C85 N9 115.0(6) . . ?
N11 C85 C86 103.6(6) . . ?
N9 C85 C86 103.4(6) . . ?
C16 C15 C14 120.3(6) . . ?
N31 C99 N33 115.0(5) . . ?
N31 C99 C100 103.0(5) . . ?
N33 C99 C100 103.6(5) . . ?
O20 C112 N30 125.6(6) . 2_757 ?
O20 C112 N39 126.3(6) . . ?
N30 C112 N39 108.1(5) 2_757 . ?
C9 C10 C10 111.6(7) . 2_656 ?
C78 N8 C82 122.3(7) . . ?
C78 N8 C80 112.1(7) . . ?
C82 N8 C80 124.9(6) . . ?
O19 C70 N19 125.6(6) . . ?
O19 C70 N20 125.3(6) . . ?
N19 C70 N20 109.1(5) . . ?
N2 C29 C30 112.6(5) . . ?
N37 C103 N34 114.4(5) . . ?
N22 C71 N20 116.3(6) . . ?
N22 C71 C72 103.7(5) . . ?
N20 C71 C72 103.6(5) . . ?
C34 C33 C32 122.9(8) . . ?
N20 C68 N23 116.0(5) . . ?
N40 C111 N39 113.9(5) . . ?
N40 C111 C96 104.1(5) . 2_757 ?
N39 C111 C96 103.8(5) . 2_757 ?
C4 C5 C6 120.6(6) . . ?
C58 N51 C57 112.4(6) . . ?
C58 N51 C56 120.5(6) . . ?
C57 N51 C56 126.1(6) . . ?
N13 C91 N15 115.7(7) . . ?
N13 C91 C92 103.8(6) . . ?
N15 C91 C92 103.1(6) . . ?
C90 N15 C91 113.6(6) . . ?
C90 N15 C88 123.1(6) . . ?
C91 N15 C88 123.0(6) . . ?
C33 C34 C35 117.7(7) . . ?
C33 C34 C38 121.1(7) . . ?
C35 C34 C38 121.0(6) . . ?
N10 C86 N12 113.5(6) . . ?
N10 C86 C85 104.3(6) . . ?
N12 C86 C85 104.9(6) . . ?
N50 C54 N48 114.6(5) . . ?
N50 C54 C53 103.4(6) . . ?
N48 C54 C53 102.4(7) . . ?
C37 C32 C33 116.8(7) . . ?
C37 C32 C31 116.9(9) . . ?
C33 C32 C31 126.3(10) . . ?
N47 C50 N44 113.0(6) . . ?
N48 C56 N51 113.6(6) . . ?
O34 C77 N6 126.2(7) . . ?
O34 C77 N5 127.0(7) . . ?
N6 C77 N5 106.8(6) . . ?
O18 C64 N23 125.5(7) . . ?
O18 C64 N24 127.0(7) . . ?
N23 C64 N24 107.5(6) . . ?
O22 C102 N32 127.0(6) . . ?
O22 C102 N31 125.6(6) . . ?
N32 C102 N31 107.4(6) . . ?
N4 C39 C40 117.2(5) . . ?
C29 C30 C30 112.2(7) . 2_777 ?
C17 C16 C15 120.1(7) . . ?
O33 C83 N9 125.3(8) . . ?
O33 C83 N10 126.1(7) . . ?
N9 C83 N10 108.5(7) . . ?
O25 C101 N33 124.5(6) . . ?
O25 C101 N34 126.0(6) . . ?
N33 C101 N34 109.5(6) . . ?
C36 C37 C32 121.3(8) . . ?
N4 C38 C34 116.5(6) . . ?
N13 C87 N10 113.9(6) . . ?
O37 C78 N8 125.8(8) . . ?
O37 C78 N7 125.3(7) . . ?
N8 C78 N7 108.9(7) . . ?
N52 C57 N51 112.2(6) . . ?
N52 C57 C42 104.4(5) . 2_766 ?
N51 C57 C42 104.1(5) . 2_766 ?
N40 C109 N38 113.7(5) . . ?
C16 C17 C12 120.3(6) . . ?
N22 C67 N25 114.1(5) . . ?
O29 C58 N51 126.9(7) . . ?
O29 C58 N42 125.1(6) . 2_766 ?
N51 C58 N42 107.9(6) . 2_766 ?
C34 C35 C36 119.9(7) . . ?
O36 C84 N11 126.4(8) . . ?
O36 C84 N12 125.3(8) . . ?
N11 C84 N12 108.4(7) . . ?
N12 C88 N15 113.5(6) . . ?
N16 C94 N5 115.1(7) . 2_656 ?
N7 C79 N5 113.7(6) . . ?
N7 C79 C80 102.6(6) . . ?
N5 C79 C80 102.5(5) . . ?
C19 C20 C20 112.1(8) . 2_766 ?
N45 C47 N43 115.3(5) . . ?
N45 C47 C48 102.7(6) . . ?
N43 C47 C48 103.4(6) . . ?
C37 C36 C35 121.4(9) . . ?
O28 C52 N48 125.6(8) . . ?
O28 C52 N47 124.8(9) . . ?
N48 C52 N47 109.4(6) . . ?
O35 C90 N15 127.0(7) . . ?
O35 C90 N16 125.7(7) . . ?
N15 C90 N16 107.3(6) . . ?
O27 C46 N44 126.4(7) . . ?
O27 C46 N43 125.6(7) . . ?
N44 C46 N43 108.0(6) . . ?
C40 C40 C39 114.3(7) 2_867 . ?
N11 C82 N8 114.3(5) . . ?
N7 C93 N14 113.4(6) 2_656 . ?
O32 C89 N14 127.3(8) . . ?
O32 C89 N13 125.1(8) . . ?
N14 C89 N13 107.5(8) . . ?
U2 O5 U1 128.48(16) . 2_767 ?
U2 O5 U1 122.49(15) . . ?
U1 O5 U1 107.18(14) 2_767 . ?
C11 O8 U2 141.2(5) . . ?
C51 N50 C55 123.4(6) . . ?
C51 N50 C54 111.2(7) . . ?
C55 N50 C54 122.8(6) . . ?
O14 C59 N28 125.1(6) . . ?
O14 C59 N17 126.4(6) . 2_665 ?
N28 C59 N17 108.4(5) . 2_665 ?
C43 N52 C57 111.1(6) 2_766 . ?
C43 N52 C55 121.9(6) 2_766 . ?
C57 N52 C55 123.7(6) . . ?
O31 C51 N50 125.2(8) . . ?
O31 C51 N49 125.6(8) . . ?
N50 C51 N49 109.2(6) . . ?
N50 C55 N52 113.3(6) . . ?
O12 C31 O13 119.6(13) . . ?
O12 C31 C32 129.7(15) . . ?
O13 C31 C32 110.6(10) . . ?

_refine_diff_density_max         3.327
_refine_diff_density_min         -1.694
_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_IHEP-URCP-3
_database_code_depnum_ccdc_archive 'CCDC 1477808'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H60 N26 O22 S U'
_chemical_formula_weight         1719.39

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

_space_group_crystal_system      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                   16.5786(3)
_cell_length_b                   16.9736(5)
_cell_length_c                   25.6419(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.461(2)
_cell_angle_gamma                90
_cell_volume                     7071.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296.44(10)
_cell_measurement_reflns_used    11967
_cell_measurement_theta_min      3.4440
_cell_measurement_theta_max      28.1890

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             3448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.417
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.37.35
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      296.44(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual,Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.0450
_diffrn_reflns_number            29146
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.949
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13091
_reflns_number_gt                10161
_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 Version 1.171.37.35 (Agilent Technologies 2014)
;
_computing_cell_refinement       
;
'CrysAlisPro Version 1.171.37.35 (Agilent Technologies 2014)'
;
_computing_data_reduction        
;       
'CrysAlisPro Version 1.171.37.35 (Agilent Technologies 2014)'
;

_computing_structure_solution    'SHELXTL Ver. 6.10'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'


_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)+(0.0899P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13091
_refine_ls_number_parameters     955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT601_IHEP-URCP-3         
;
PROBLEM:  Structure Contains Solvent Accessible VOIDS of . 208 Ang3 
RESPONSE: During the refinement of the structure, electron density peaks were located that were believed to be disordered solvent molecules. Attempts made to model the solvent molecule were not successful. The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity. In the final cycles of refinement, 
this contribution to the electron density was removed from the observed data. The density, the F(000) value, the molecular weight and the formula are given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by Stahler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). Acta Cryst. D65, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
Stahler, R., Nather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27.
;

# end Validation Reply Form



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 0.51494(2) 0.96039(2) 0.25519(2) 0.04101(11) Uani 1 1 d . . . . .
O6 O 0.4793(3) 0.8450(3) 0.19770(19) 0.0745(17) Uani 1 1 d . . . . .
O11 O 0.4176(2) 0.7666(3) -0.01815(17) 0.0547(12) Uani 1 1 d . . . . .
O14 O 0.4613(2) 0.2984(3) -0.09843(17) 0.0494(11) Uani 1 1 d . . . . .
O21 O -0.1545(2) 1.2155(2) -0.07010(15) 0.0441(9) Uani 1 1 d . . . . .
O22 O 0.0640(2) 0.7782(2) -0.06567(15) 0.0407(9) Uani 1 1 d . . . . .
O16 O 0.6376(3) 0.5653(2) -0.12299(16) 0.0420(10) Uani 1 1 d . . . . .
O17 O 0.1271(2) 1.1861(2) 0.11844(16) 0.0432(10) Uani 1 1 d . . . . .
O13 O 0.2316(3) 0.4698(3) 0.00979(18) 0.0485(11) Uani 1 1 d . . . . .
O15 O 0.4862(3) 0.4491(2) -0.18097(16) 0.0398(10) Uani 1 1 d . . . . .
O18 O 0.2532(2) 1.1207(2) 0.03243(16) 0.0427(10) Uani 1 1 d . . . . .
O20 O -0.0311(3) 1.1488(2) -0.14252(16) 0.0515(11) Uani 1 1 d . . . . .
N17 N 0.0838(3) 0.8575(3) -0.13507(17) 0.0376(11) Uani 1 1 d . . . . .
O12 O 0.2645(3) 0.6414(3) -0.06533(17) 0.0565(12) Uani 1 1 d . . . . .
O5 O 0.4193(3) 0.8514(3) 0.26588(17) 0.0601(13) Uani 1 1 d . . . . .
N18 N 0.1840(3) 0.8492(3) -0.06405(18) 0.0349(10) Uani 1 1 d . . . . .
O19 O 0.1779(3) 1.1068(2) -0.09949(17) 0.0534(11) Uani 1 1 d . . . . .
N2 N 0.4015(3) 0.5820(3) 0.07762(16) 0.0329(10) Uani 1 1 d . . . . .
H2A H 0.3940 0.5376 0.0944 0.040 Uiso 1 1 calc R U . . .
H2B H 0.4450 0.6065 0.0967 0.040 Uiso 1 1 calc R U . . .
N4 N 0.5314(3) 0.6553(3) -0.14266(18) 0.0401(11) Uani 1 1 d . . . . .
N11 N 0.3292(3) 0.3493(3) -0.11857(19) 0.0406(12) Uani 1 1 d . . . . .
N8 N 0.3514(3) 0.4608(3) -0.1724(2) 0.0400(12) Uani 1 1 d . . . . .
N16 N 0.2304(3) 0.9817(3) -0.0790(2) 0.0392(11) Uani 1 1 d . . . . .
N22 N 0.1815(3) 1.0706(3) 0.15800(19) 0.0421(11) Uani 1 1 d . . . . .
N25 N -0.1419(3) 1.0664(3) -0.16819(19) 0.0424(12) Uani 1 1 d . . . . .
N19 N 0.2852(3) 0.9928(3) 0.0154(2) 0.0428(12) Uani 1 1 d . . . . .
N1 N 0.5085(3) 1.3191(2) 0.47747(18) 0.0340(10) Uani 1 1 d . . . . .
H1A H 0.4817 1.3220 0.4438 0.041 Uiso 1 1 calc R U . . .
H1B H 0.4715 1.3084 0.4973 0.041 Uiso 1 1 calc R U . . .
N7 N 0.4201(3) 0.5686(3) -0.18342(18) 0.0371(11) Uani 1 1 d . . . . .
N15 N 0.1214(3) 0.9943(3) -0.14350(18) 0.0390(11) Uani 1 1 d . . . . .
N26 N -0.2345(3) 1.1157(3) -0.11286(19) 0.0447(12) Uani 1 1 d . . . . .
N13 N 0.2369(3) 0.4209(3) -0.07318(19) 0.0428(12) Uani 1 1 d . . . . .
N9 N 0.3334(3) 0.6458(3) -0.1351(2) 0.0469(12) Uani 1 1 d . . . . .
N12 N 0.3649(3) 0.2749(3) -0.04665(19) 0.0405(11) Uani 1 1 d . . . . .
N20 N 0.2633(3) 1.0228(3) 0.0959(2) 0.0370(11) Uani 1 1 d . . . . .
C28 C 0.1065(3) 0.8247(3) -0.0865(2) 0.0347(12) Uani 1 1 d . . . . .
N6 N 0.4415(3) 0.7374(3) -0.1018(2) 0.0468(13) Uani 1 1 d . . . . .
N21 N 0.2418(3) 0.8578(3) 0.03020(19) 0.0387(11) Uani 1 1 d . . . . .
N5 N 0.5476(3) 0.7631(3) -0.03675(19) 0.0420(12) Uani 1 1 d . . . . .
N23 N 0.0593(3) 1.1098(3) 0.17082(17) 0.0368(11) Uani 1 1 d . . . . .
N10 N 0.2665(3) 0.5370(3) -0.12235(19) 0.0427(12) Uani 1 1 d . . . . .
C11 C 0.4274(4) 0.8181(4) 0.2241(2) 0.0454(15) Uani 1 1 d . . . . .
C8 C 0.5680(3) 1.2519(3) 0.4823(2) 0.0371(13) Uani 1 1 d . . . . .
H8A H 0.5970 1.2470 0.5189 0.044 Uiso 1 1 calc R U . . .
H8B H 0.6081 1.2619 0.4602 0.044 Uiso 1 1 calc R U . . .
N3 N 0.6378(3) 0.6841(3) -0.07931(19) 0.0405(11) Uani 1 1 d . . . . .
C38 C -0.0074(4) 1.1624(3) 0.1718(2) 0.0390(13) Uani 1 1 d . . . . .
H38A H 0.0092 1.2150 0.1635 0.047 Uiso 1 1 calc R U . . .
H38B H -0.0181 1.1636 0.2077 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5242(3) 1.1440(3) 0.4159(2) 0.0346(12) Uani 1 1 d . . . . .
H7 H 0.5555 1.1676 0.3940 0.042 Uiso 1 1 calc R U . . .
N24 N -0.0203(3) 1.0269(3) -0.18141(19) 0.0437(12) Uani 1 1 d . . . . .
C49 C 0.2910(4) 0.5230(4) -0.1732(2) 0.0439(15) Uani 1 1 d . . . . .
H49 H 0.2431 0.5153 -0.2020 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3171(3) 0.7196(3) 0.2301(2) 0.0392(13) Uani 1 1 d . . . . .
H13 H 0.3149 0.7385 0.2638 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5225(3) 1.1763(3) 0.4649(2) 0.0326(12) Uani 1 1 d . . . . .
C41 C 0.3919(3) 0.3065(4) -0.0886(2) 0.0418(14) Uani 1 1 d . . . . .
C18 C 0.3280(3) 0.6329(4) 0.0746(2) 0.0384(13) Uani 1 1 d . . . . .
H18A H 0.2788 0.6031 0.0599 0.046 Uiso 1 1 calc R U . . .
H18B H 0.3313 0.6771 0.0512 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4792(3) 1.0760(3) 0.3988(2) 0.0324(11) Uani 1 1 d . . . . .
C27 C 0.2163(3) 0.9023(3) -0.0990(2) 0.0380(13) Uani 1 1 d . . . . .
H27 H 0.2649 0.8804 -0.1101 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2998(4) 1.0041(4) -0.0374(3) 0.0461(15) Uani 1 1 d . . . . .
H29A H 0.3475 0.9734 -0.0415 0.055 Uiso 1 1 calc R U . . .
H29B H 0.3125 1.0592 -0.0419 0.055 Uiso 1 1 calc R U . . .
C42 C 0.2438(3) 0.4174(4) -0.0189(2) 0.0383(13) Uani 1 1 d . . . . .
C12 C 0.3738(3) 0.7510(3) 0.2027(2) 0.0337(12) Uani 1 1 d . . . . .
C21 C -0.2045(3) 1.1627(3) -0.0706(2) 0.0366(13) Uani 1 1 d . . . . .
C35 C 0.1224(3) 1.1281(3) 0.1458(2) 0.0346(12) Uani 1 1 d . . . . .
C34 C 0.2595(4) 1.0723(4) 0.1405(3) 0.0468(15) Uani 1 1 d . . . . .
H34A H 0.2706 1.1261 0.1313 0.056 Uiso 1 1 calc R U . . .
H34B H 0.3027 1.0566 0.1700 0.056 Uiso 1 1 calc R U . . .
C22 C -0.2064(4) 1.1210(4) -0.1628(2) 0.0510(16) Uani 1 1 d . . . . .
H22A H -0.2529 1.1121 -0.1917 0.061 Uiso 1 1 calc R U . . .
H22B H -0.1867 1.1741 -0.1665 0.061 Uiso 1 1 calc R U . . .
C26 C 0.1434(3) 0.9122(3) -0.1465(2) 0.0370(13) Uani 1 1 d . . . . .
H26 H 0.1596 0.9000 -0.1804 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2796(3) 0.2922(3) -0.0474(2) 0.0377(13) Uani 1 1 d . . . . .
H43 H 0.2459 0.2443 -0.0512 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2331(3) 0.8117(3) -0.0186(2) 0.0380(13) Uani 1 1 d . . . . .
H30A H 0.2873 0.8016 -0.0259 0.046 Uiso 1 1 calc R U . . .
H30B H 0.2085 0.7613 -0.0132 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4310(4) 1.0422(3) 0.4317(3) 0.0416(14) Uani 1 1 d . . . . .
H3 H 0.3995 0.9978 0.4204 0.050 Uiso 1 1 calc R U . . .
C53 C 0.6063(4) 0.6284(3) -0.1156(2) 0.0375(13) Uani 1 1 d . . . . .
C16 C 0.3228(3) 0.6630(3) 0.1299(2) 0.0328(12) Uani 1 1 d . . . . .
C46 C 0.2045(4) 0.4895(4) -0.1049(3) 0.0493(16) Uani 1 1 d . . . . .
H46A H 0.1654 0.4716 -0.1359 0.059 Uiso 1 1 calc R U . . .
H46B H 0.1749 0.5222 -0.0840 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3753(3) 0.7219(3) 0.1517(2) 0.0363(12) Uani 1 1 d . . . . .
H17 H 0.4123 0.7427 0.1326 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0624(4) 1.0879(4) -0.1615(2) 0.0434(15) Uani 1 1 d . . . . .
C9 C 0.5445(3) 1.3963(3) 0.4932(2) 0.0324(12) Uani 1 1 d . . . . .
H9A H 0.5821 1.4100 0.4701 0.039 Uiso 1 1 calc R U . . .
H9B H 0.5763 1.3928 0.5293 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3332(4) 0.3777(4) -0.1701(2) 0.0451(15) Uani 1 1 d . . . . .
H45A H 0.2809 0.3674 -0.1937 0.054 Uiso 1 1 calc R U . . .
H45B H 0.3751 0.3482 -0.1833 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2645(4) 0.6612(4) 0.2081(2) 0.0431(14) Uani 1 1 d . . . . .
H14 H 0.2270 0.6404 0.2270 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4189(4) 0.5623(4) 0.0239(2) 0.0419(14) Uani 1 1 d . . . . .
H19A H 0.4291 0.6106 0.0060 0.050 Uiso 1 1 calc R U . . .
H19B H 0.3709 0.5371 0.0026 0.050 Uiso 1 1 calc R U . . .
C50 C 0.3382(4) 0.5978(4) -0.1815(2) 0.0414(14) Uani 1 1 d . . . . .
H50 H 0.3132 0.6246 -0.2147 0.050 Uiso 1 1 calc R U . . .
C47 C 0.4251(4) 0.4888(4) -0.17819(19) 0.0333(12) Uani 1 1 d . . . . .
C54 C 0.5119(4) 0.7338(3) -0.1268(2) 0.0387(13) Uani 1 1 d . . . . .
H54 H 0.5072 0.7713 -0.1563 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4919(4) 0.5087(4) 0.0276(2) 0.0420(14) Uani 1 1 d . . . . .
H20A H 0.4817 0.4598 0.0448 0.050 Uiso 1 1 calc R U . . .
H20B H 0.5400 0.5334 0.0491 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2927(3) 0.9417(4) 0.1008(2) 0.0421(14) Uani 1 1 d . . . . .
H33 H 0.3452 0.9379 0.1261 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0648(5) 1.0342(4) -0.1849(2) 0.0482(17) Uani 1 1 d . . . . .
H24A H 0.0790 1.0896 -0.1839 0.058 Uiso 1 1 calc R U . . .
H24B H 0.0717 1.0135 -0.2190 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2659(3) 1.0519(3) 0.0470(2) 0.0345(13) Uani 1 1 d . . . . .
C48 C 0.2865(3) 0.6116(4) -0.1036(2) 0.0429(14) Uani 1 1 d . . . . .
C36 C 0.1592(4) 1.0106(4) 0.1925(2) 0.0433(14) Uani 1 1 d . . . . .
H36 H 0.1992 1.0074 0.2262 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4085(4) 0.2114(4) -0.0135(3) 0.0479(16) Uani 1 1 d . . . . .
H39A H 0.3687 0.1719 -0.0080 0.058 Uiso 1 1 calc R U . . .
H39B H 0.4467 0.1866 -0.0325 0.058 Uiso 1 1 calc R U . . .
C51 C 0.4873(4) 0.6153(3) -0.1908(2) 0.0387(13) Uani 1 1 d . . . . .
H51A H 0.4675 0.6548 -0.2177 0.046 Uiso 1 1 calc R U . . .
H51B H 0.5260 0.5821 -0.2045 0.046 Uiso 1 1 calc R U . . .
C56 C 0.4638(3) 0.7565(3) -0.0488(2) 0.0416(14) Uani 1 1 d . . . . .
C37 C 0.0740(4) 1.0390(4) 0.2011(2) 0.0432(15) Uani 1 1 d . . . . .
H37 H 0.0748 1.0489 0.2389 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2668(4) 0.6329(4) 0.1582(2) 0.0435(14) Uani 1 1 d . . . . .
H15 H 0.2305 0.5933 0.1434 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4768(4) 1.1401(3) 0.4980(3) 0.0491(15) Uani 1 1 d . . . . .
H5 H 0.4776 1.1599 0.5319 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1777(4) 1.0338(4) -0.1068(2) 0.0417(15) Uani 1 1 d . . . . .
C4 C 0.4296(5) 1.0738(4) 0.4800(3) 0.0538(17) Uani 1 1 d . . . . .
H4 H 0.3969 1.0510 0.5015 0.065 Uiso 1 1 calc R U . . .
C52 C 0.3573(4) 0.7260(4) -0.1286(3) 0.0483(15) Uani 1 1 d . . . . .
H52A H 0.3214 0.7525 -0.1085 0.058 Uiso 1 1 calc R U . . .
H52B H 0.3494 0.7506 -0.1634 0.058 Uiso 1 1 calc R U . . .
C55 C 0.5850(3) 0.7537(3) -0.0818(2) 0.0398(13) Uani 1 1 d . . . . .
H55 H 0.6134 0.8017 -0.0894 0.048 Uiso 1 1 calc R U . . .
C44 C 0.2560(3) 0.3465(4) -0.0954(2) 0.0434(15) Uani 1 1 d . . . . .
H44 H 0.2086 0.3259 -0.1208 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4813(4) 1.4612(3) 0.4908(3) 0.0416(14) Uani 1 1 d . . . . .
H10A H 0.4512 1.4665 0.4544 0.050 Uiso 1 1 calc R U . . .
H10B H 0.4423 1.4466 0.5127 0.050 Uiso 1 1 calc R U . . .
C32 C 0.3027(3) 0.9190(4) 0.0457(2) 0.0424(14) Uani 1 1 d . . . . .
H32 H 0.3584 0.8998 0.0456 0.051 Uiso 1 1 calc R U . . .
S1 S 0.64133(12) 1.02956(13) 0.19186(7) 0.0635(5) Uani 1 1 d . . . . .
O4 O 0.5293(3) 1.0711(3) 0.31879(15) 0.0462(10) Uani 1 1 d . . . . .
O3 O 0.4492(3) 0.9762(3) 0.3330(2) 0.0602(14) Uani 1 1 d . . . . .
C1 C 0.4850(4) 1.0390(3) 0.3471(2) 0.0381(14) Uani 1 1 d . . . . .
O2 O 0.4326(3) 1.0099(4) 0.21444(19) 0.0675(14) Uani 1 1 d . . . . .
O1 O 0.5965(3) 0.9092(3) 0.29725(18) 0.0572(12) Uani 1 1 d . . . . .
O8 O 0.6170(3) 1.0607(3) 0.24157(19) 0.0645(14) Uani 1 1 d . . . . .
O7 O 0.5910(4) 0.9549(3) 0.1831(2) 0.0779(19) Uani 1 1 d . . . . .
O10 O 0.7280(3) 1.0101(4) 0.2022(2) 0.0809(17) Uani 1 1 d . . . . .
O9 O 0.6179(3) 1.0835(4) 0.1478(2) 0.0870(19) Uani 1 1 d . . . . .
N14 N 0.2648(3) 0.3410(3) -0.00396(18) 0.0401(11) Uani 1 1 d . . . . .
C40 C 0.2766(3) 0.3163(3) 0.0515(2) 0.0398(13) Uani 1 1 d . . . . .
H40A H 0.2457 0.3514 0.0701 0.048 Uiso 1 1 calc R U . . .
H40B H 0.2542 0.2637 0.0529 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.759(5) . ?
U1 O1 1.780(5) . ?
U1 O7 2.437(5) . ?
U1 O6 2.452(4) . ?
U1 O4 2.468(4) . ?
U1 O3 2.470(4) . ?
U1 O8 2.474(5) . ?
U1 O5 2.487(4) . ?
U1 C1 2.837(5) . ?
U1 C11 2.849(6) . ?
U1 S1 3.1236(17) . ?
O6 C11 1.281(7) . ?
O11 C56 1.214(6) . ?
O14 C41 1.233(6) . ?
O21 C21 1.219(7) . ?
O22 C28 1.246(6) . ?
O16 C53 1.221(7) . ?
O17 C35 1.221(7) . ?
O13 C42 1.196(7) . ?
O15 C47 1.231(7) . ?
O18 C31 1.231(7) . ?
O20 C23 1.215(7) . ?
N17 C28 1.349(7) . ?
N17 C26 1.428(7) . ?
N17 C38 1.460(7) 3_575 ?
O12 C48 1.223(7) . ?
O5 C11 1.241(6) . ?
N18 C28 1.364(7) . ?
N18 C30 1.431(7) . ?
N18 C27 1.447(7) . ?
O19 C25 1.254(7) . ?
N2 C18 1.483(7) . ?
N2 C19 1.501(6) . ?
N4 C53 1.375(8) . ?
N4 C54 1.447(7) . ?
N4 C51 1.470(7) . ?
N11 C41 1.371(8) . ?
N11 C45 1.419(8) . ?
N11 C44 1.455(6) . ?
N8 C47 1.346(7) . ?
N8 C45 1.446(8) . ?
N8 C49 1.453(8) . ?
N16 C25 1.345(8) . ?
N16 C27 1.445(7) . ?
N16 C29 1.455(8) . ?
N22 C35 1.374(7) . ?
N22 C36 1.444(8) . ?
N22 C34 1.451(7) . ?
N25 C23 1.345(8) . ?
N25 C22 1.443(8) . ?
N25 C36 1.452(8) 3_575 ?
N19 C31 1.367(7) . ?
N19 C29 1.434(8) . ?
N19 C32 1.472(8) . ?
N1 C9 1.464(6) . ?
N1 C8 1.497(6) . ?
N7 C47 1.362(8) . ?
N7 C51 1.411(7) . ?
N7 C50 1.455(7) . ?
N15 C25 1.363(8) . ?
N15 C24 1.438(8) . ?
N15 C26 1.447(7) . ?
N26 C21 1.357(7) . ?
N26 C33 1.447(8) 3_575 ?
N26 C22 1.449(8) . ?
N13 C42 1.375(7) . ?
N13 C44 1.447(8) . ?
N13 C46 1.459(9) . ?
N9 C48 1.357(8) . ?
N9 C52 1.419(8) . ?
N9 C50 1.458(7) . ?
N12 C41 1.355(8) . ?
N12 C43 1.440(7) . ?
N12 C39 1.472(8) . ?
N20 C31 1.355(8) . ?
N20 C34 1.431(8) . ?
N20 C33 1.458(7) . ?
N6 C56 1.374(8) . ?
N6 C54 1.441(7) . ?
N6 C52 1.442(8) . ?
N21 C21 1.354(7) 3_575 ?
N21 C32 1.447(7) . ?
N21 C30 1.459(7) . ?
N5 C56 1.366(7) . ?
N5 C39 1.415(8) 3_665 ?
N5 C55 1.424(7) . ?
N23 C35 1.367(7) . ?
N23 C37 1.425(7) . ?
N23 C38 1.425(7) . ?
N10 C48 1.370(8) . ?
N10 C46 1.447(8) . ?
N10 C49 1.460(7) . ?
C11 C12 1.481(8) . ?
C8 C6 1.509(7) . ?
N3 C53 1.356(7) . ?
N3 C40 1.456(7) 3_665 ?
N3 C55 1.465(7) . ?
C38 N17 1.460(7) 3_575 ?
C7 C6 1.376(7) . ?
C7 C2 1.395(7) . ?
N24 C23 1.401(8) . ?
N24 C24 1.436(9) . ?
N24 C37 1.457(8) 3_575 ?
C49 C50 1.529(9) . ?
C13 C14 1.366(8) . ?
C13 C12 1.387(7) . ?
C6 C5 1.389(8) . ?
C18 C16 1.526(7) . ?
C2 C3 1.396(8) . ?
C2 C1 1.487(7) . ?
C27 C26 1.544(8) . ?
C42 N14 1.379(8) . ?
C12 C17 1.402(7) . ?
C21 N21 1.354(7) 3_575 ?
C43 N14 1.448(7) . ?
C43 C44 1.525(9) . ?
C3 C4 1.354(8) . ?
C16 C17 1.369(8) . ?
C16 C15 1.386(8) . ?
C9 C10 1.514(7) . ?
C14 C15 1.374(8) . ?
C19 C20 1.502(8) . ?
C54 C55 1.535(8) . ?
C20 C20 1.522(10) 3_665 ?
C33 N26 1.447(8) 3_575 ?
C33 C32 1.505(8) . ?
C36 N25 1.452(8) 3_575 ?
C36 C37 1.548(9) . ?
C39 N5 1.415(8) 3_665 ?
C37 N24 1.457(8) 3_575 ?
C5 C4 1.395(9) . ?
C10 C10 1.491(10) 3_686 ?
S1 O9 1.446(6) . ?
S1 O10 1.446(6) . ?
S1 O8 1.507(5) . ?
S1 O7 1.510(5) . ?
O4 C1 1.255(7) . ?
O3 C1 1.239(7) . ?
N14 C40 1.458(7) . ?
C40 N3 1.456(7) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 178.6(2) . . ?
O2 U1 O7 91.4(2) . . ?
O1 U1 O7 89.7(2) . . ?
O2 U1 O6 87.6(2) . . ?
O1 U1 O6 92.2(2) . . ?
O7 U1 O6 67.21(15) . . ?
O2 U1 O4 89.5(2) . . ?
O1 U1 O4 90.52(18) . . ?
O7 U1 O4 122.26(15) . . ?
O6 U1 O4 170.19(14) . . ?
O2 U1 O3 90.8(2) . . ?
O1 U1 O3 88.2(2) . . ?
O7 U1 O3 173.83(15) . . ?
O6 U1 O3 118.66(14) . . ?
O4 U1 O3 51.98(14) . . ?
O2 U1 O8 93.4(2) . . ?
O1 U1 O8 87.9(2) . . ?
O7 U1 O8 56.51(16) . . ?
O6 U1 O8 123.71(15) . . ?
O4 U1 O8 65.81(14) . . ?
O3 U1 O8 117.59(14) . . ?
O2 U1 O5 89.1(2) . . ?
O1 U1 O5 89.7(2) . . ?
O7 U1 O5 119.49(14) . . ?
O6 U1 O5 52.36(13) . . ?
O4 U1 O5 118.25(12) . . ?
O3 U1 O5 66.31(13) . . ?
O8 U1 O5 175.30(16) . . ?
O2 U1 C1 91.5(2) . . ?
O1 U1 C1 87.93(19) . . ?
O7 U1 C1 148.26(16) . . ?
O6 U1 C1 144.51(15) . . ?
O4 U1 C1 26.20(14) . . ?
O3 U1 C1 25.85(15) . . ?
O8 U1 C1 91.77(15) . . ?
O5 U1 C1 92.16(14) . . ?
O2 U1 C11 86.9(2) . . ?
O1 U1 C11 92.2(2) . . ?
O7 U1 C11 93.85(16) . . ?
O6 U1 C11 26.64(14) . . ?
O4 U1 C11 143.80(14) . . ?
O3 U1 C11 92.03(15) . . ?
O8 U1 C11 150.36(15) . . ?
O5 U1 C11 25.77(13) . . ?
C1 U1 C11 117.87(16) . . ?
O2 U1 S1 91.91(17) . . ?
O1 U1 S1 89.48(15) . . ?
O7 U1 S1 28.21(12) . . ?
O6 U1 S1 95.40(11) . . ?
O4 U1 S1 94.06(10) . . ?
O3 U1 S1 145.91(11) . . ?
O8 U1 S1 28.32(11) . . ?
O5 U1 S1 147.69(9) . . ?
C1 U1 S1 120.08(12) . . ?
C11 U1 S1 122.05(12) . . ?
C11 O6 U1 94.2(3) . . ?
C28 N17 C26 112.4(5) . . ?
C28 N17 C38 123.2(4) . 3_575 ?
C26 N17 C38 124.4(5) . 3_575 ?
C11 O5 U1 93.7(4) . . ?
C28 N18 C30 122.9(5) . . ?
C28 N18 C27 111.3(5) . . ?
C30 N18 C27 124.1(4) . . ?
C18 N2 C19 112.8(4) . . ?
C53 N4 C54 113.1(5) . . ?
C53 N4 C51 121.2(5) . . ?
C54 N4 C51 124.1(5) . . ?
C41 N11 C45 122.1(5) . . ?
C41 N11 C44 110.7(5) . . ?
C45 N11 C44 126.0(5) . . ?
C47 N8 C45 123.4(5) . . ?
C47 N8 C49 112.3(5) . . ?
C45 N8 C49 124.1(5) . . ?
C25 N16 C27 112.5(5) . . ?
C25 N16 C29 123.6(5) . . ?
C27 N16 C29 123.6(5) . . ?
C35 N22 C36 112.5(5) . . ?
C35 N22 C34 123.6(5) . . ?
C36 N22 C34 123.8(5) . . ?
C23 N25 C22 122.6(5) . . ?
C23 N25 C36 113.8(5) . 3_575 ?
C22 N25 C36 122.3(5) . 3_575 ?
C31 N19 C29 124.4(5) . . ?
C31 N19 C32 110.8(5) . . ?
C29 N19 C32 124.0(5) . . ?
C9 N1 C8 115.7(4) . . ?
C47 N7 C51 122.6(5) . . ?
C47 N7 C50 112.0(5) . . ?
C51 N7 C50 125.4(5) . . ?
C25 N15 C24 122.3(5) . . ?
C25 N15 C26 111.4(5) . . ?
C24 N15 C26 123.3(5) . . ?
C21 N26 C33 112.3(5) . 3_575 ?
C21 N26 C22 122.5(5) . . ?
C33 N26 C22 125.2(5) 3_575 . ?
C42 N13 C44 112.3(5) . . ?
C42 N13 C46 123.1(5) . . ?
C44 N13 C46 124.2(5) . . ?
C48 N9 C52 121.3(5) . . ?
C48 N9 C50 112.2(5) . . ?
C52 N9 C50 124.9(5) . . ?
C41 N12 C43 112.8(5) . . ?
C41 N12 C39 123.2(5) . . ?
C43 N12 C39 121.7(5) . . ?
C31 N20 C34 122.7(5) . . ?
C31 N20 C33 110.6(5) . . ?
C34 N20 C33 123.6(5) . . ?
O22 C28 N17 125.4(5) . . ?
O22 C28 N18 125.3(5) . . ?
N17 C28 N18 109.2(5) . . ?
C56 N6 C54 111.6(5) . . ?
C56 N6 C52 123.2(5) . . ?
C54 N6 C52 125.1(5) . . ?
C21 N21 C32 112.0(5) 3_575 . ?
C21 N21 C30 122.5(5) 3_575 . ?
C32 N21 C30 124.4(5) . . ?
C56 N5 C39 123.2(5) . 3_665 ?
C56 N5 C55 113.2(5) . . ?
C39 N5 C55 122.9(5) 3_665 . ?
C35 N23 C37 112.5(5) . . ?
C35 N23 C38 122.3(5) . . ?
C37 N23 C38 124.6(5) . . ?
C48 N10 C46 122.9(5) . . ?
C48 N10 C49 111.9(5) . . ?
C46 N10 C49 121.8(5) . . ?
O5 C11 O6 119.5(6) . . ?
O5 C11 C12 120.8(5) . . ?
O6 C11 C12 119.6(5) . . ?
O5 C11 U1 60.6(3) . . ?
O6 C11 U1 59.1(3) . . ?
C12 C11 U1 171.9(4) . . ?
N1 C8 C6 109.9(4) . . ?
C53 N3 C40 122.6(5) . 3_665 ?
C53 N3 C55 112.8(5) . . ?
C40 N3 C55 122.7(5) 3_665 . ?
N23 C38 N17 114.8(4) . 3_575 ?
C6 C7 C2 120.7(5) . . ?
C23 N24 C24 121.8(5) . . ?
C23 N24 C37 112.3(5) . 3_575 ?
C24 N24 C37 125.8(5) . 3_575 ?
N8 C49 N10 114.7(5) . . ?
N8 C49 C50 103.6(5) . . ?
N10 C49 C50 103.3(5) . . ?
C14 C13 C12 120.7(5) . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 C8 120.6(5) . . ?
C5 C6 C8 119.7(5) . . ?
O14 C41 N12 125.9(6) . . ?
O14 C41 N11 125.3(6) . . ?
N12 C41 N11 108.8(5) . . ?
N2 C18 C16 110.1(4) . . ?
C7 C2 C3 119.0(5) . . ?
C7 C2 C1 120.3(5) . . ?
C3 C2 C1 120.8(5) . . ?
N16 C27 N18 114.5(4) . . ?
N16 C27 C26 103.0(5) . . ?
N18 C27 C26 103.2(4) . . ?
N19 C29 N16 113.6(4) . . ?
O13 C42 N13 126.9(6) . . ?
O13 C42 N14 126.4(6) . . ?
N13 C42 N14 106.7(5) . . ?
C13 C12 C17 118.4(5) . . ?
C13 C12 C11 121.6(5) . . ?
C17 C12 C11 119.8(5) . . ?
O21 C21 N21 126.4(5) . 3_575 ?
O21 C21 N26 125.6(5) . . ?
N21 C21 N26 108.0(5) 3_575 . ?
O17 C35 N23 126.6(5) . . ?
O17 C35 N22 125.4(5) . . ?
N23 C35 N22 108.0(5) . . ?
N20 C34 N22 114.8(5) . . ?
N25 C22 N26 114.8(5) . . ?
N17 C26 N15 115.0(4) . . ?
N17 C26 C27 103.4(4) . . ?
N15 C26 C27 103.3(4) . . ?
N12 C43 N14 114.9(5) . . ?
N12 C43 C44 103.2(4) . . ?
N14 C43 C44 102.7(5) . . ?
N18 C30 N21 113.8(4) . . ?
C4 C3 C2 120.4(6) . . ?
O16 C53 N3 126.9(6) . . ?
O16 C53 N4 125.6(5) . . ?
N3 C53 N4 107.5(5) . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 C18 118.5(5) . . ?
C15 C16 C18 122.1(5) . . ?
N10 C46 N13 114.3(5) . . ?
C16 C17 C12 120.8(5) . . ?
O20 C23 N25 127.8(6) . . ?
O20 C23 N24 124.8(6) . . ?
N25 C23 N24 107.4(5) . . ?
N1 C9 C10 113.5(4) . . ?
N11 C45 N8 114.7(5) . . ?
C13 C14 C15 120.4(5) . . ?
N2 C19 C20 112.1(5) . . ?
N7 C50 N9 114.9(5) . . ?
N7 C50 C49 103.2(5) . . ?
N9 C50 C49 103.7(5) . . ?
O15 C47 N8 126.1(6) . . ?
O15 C47 N7 124.9(5) . . ?
N8 C47 N7 108.9(5) . . ?
N6 C54 N4 114.2(5) . . ?
N6 C54 C55 104.1(4) . . ?
N4 C54 C55 103.2(5) . . ?
C19 C20 C20 110.3(6) . 3_665 ?
N26 C33 N20 115.4(5) 3_575 . ?
N26 C33 C32 103.4(5) 3_575 . ?
N20 C33 C32 104.9(5) . . ?
N24 C24 N15 114.8(4) . . ?
O18 C31 N20 126.2(5) . . ?
O18 C31 N19 124.1(6) . . ?
N20 C31 N19 109.6(5) . . ?
O12 C48 N9 126.7(6) . . ?
O12 C48 N10 125.1(6) . . ?
N9 C48 N10 108.2(5) . . ?
N22 C36 N25 115.0(5) . 3_575 ?
N22 C36 C37 102.7(5) . . ?
N25 C36 C37 103.5(5) 3_575 . ?
N5 C39 N12 114.0(5) 3_665 . ?
N7 C51 N4 114.8(4) . . ?
O11 C56 N5 125.9(6) . . ?
O11 C56 N6 126.3(5) . . ?
N5 C56 N6 107.7(5) . . ?
N23 C37 N24 115.5(5) . 3_575 ?
N23 C37 C36 104.3(5) . . ?
N24 C37 C36 102.9(5) 3_575 . ?
C14 C15 C16 120.3(5) . . ?
C6 C5 C4 119.5(5) . . ?
O19 C25 N16 126.0(6) . . ?
O19 C25 N15 124.9(6) . . ?
N16 C25 N15 109.1(5) . . ?
C3 C4 C5 120.8(6) . . ?
N9 C52 N6 114.0(5) . . ?
N5 C55 N3 114.1(5) . . ?
N5 C55 C54 103.2(4) . . ?
N3 C55 C54 103.3(4) . . ?
N13 C44 N11 113.4(5) . . ?
N13 C44 C43 104.6(4) . . ?
N11 C44 C43 104.4(5) . . ?
C10 C10 C9 112.8(6) 3_686 . ?
N21 C32 N19 114.4(5) . . ?
N21 C32 C33 103.9(5) . . ?
N19 C32 C33 103.3(5) . . ?
O9 S1 O10 112.9(3) . . ?
O9 S1 O8 111.3(4) . . ?
O10 S1 O8 110.4(3) . . ?
O9 S1 O7 111.1(4) . . ?
O10 S1 O7 109.6(4) . . ?
O8 S1 O7 100.8(3) . . ?
O9 S1 U1 122.7(2) . . ?
O10 S1 U1 124.3(3) . . ?
O8 S1 U1 51.13(19) . . ?
O7 S1 U1 49.74(19) . . ?
C1 O4 U1 93.5(3) . . ?
C1 O3 U1 93.8(4) . . ?
O3 C1 O4 120.3(5) . . ?
O3 C1 C2 120.8(5) . . ?
O4 C1 C2 118.8(5) . . ?
O3 C1 U1 60.3(3) . . ?
O4 C1 U1 60.3(3) . . ?
C2 C1 U1 172.8(4) . . ?
S1 O8 U1 100.6(2) . . ?
S1 O7 U1 102.0(2) . . ?
C42 N14 C43 113.4(5) . . ?
C42 N14 C40 121.2(4) . . ?
C43 N14 C40 125.2(5) . . ?
N3 C40 N14 114.0(4) 3_665 . ?

_refine_diff_density_max         1.197
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.124

_shelxl_version_number           2014-3

