# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1851382'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Republic of Ireland
;
_audit_update_record             
;
2018-06-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;


###original tcd1040

_audit_creation_date             2018-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H38 Cs56 N112 O27 S112 U16'
_chemical_formula_sum            'C112 H38 Cs56 N112 O27 S112 U16'
_chemical_formula_weight         18226.70
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   27.5717(9)
_cell_length_b                   27.5456(8)
_cell_length_c                   13.5609(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10299.2(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9163
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.118
_exptl_absorpt_coefficient_mu    11.764
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.1322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0461 before and 0.0359 after correction. The Ratio of minimum to maximum transmission is 0.1774. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8054
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            169315
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.126
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                18581
_reflns_number_total             20437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Buker, 2017)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.38A (Buker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.413
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.423(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         20437
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+63.5662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0589
_refine_special_details          
'Refined as an inversion twin with a BASF of 0.423(4) in the non-centrosymmetric SG Pna2(1). Two sulfur atoms on NCS groups are disordered over two locations. S6 (U1, 74:26% occupied) and S12 (U2, 62:38% occupied). Restraints (SADI, SIMU, ISOR) used for convergence. One water molecule is only partially occupied (75%) and is coordinated to Cs5. Water molecule hydrogen atoms were geometrically placed and modelled as riding with a fixed Uiso 1.5 times that of the parent atoms.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.577(4)
 0.423(4)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H6B-H3A_$1
 2 with sigma of 0.01
 S12-C12 \\sim S12A-C12
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C9 \\sim N9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C26 \\sim N26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N20 \\sim C20: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
S12 \\sim S12A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
S6 \\sim S6A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(S6A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(S12A)=1-FVAR(1)
 Sof(S12)=FVAR(1)
 Sof(S6A)=1-FVAR(2)
 Sof(S6)=FVAR(2)
 Fixed Sof: O7(0.75) H7A(0.75) H7B(0.75)
6.a Riding coordinates:
 O4(H4A,H4B)
6.b Rotating group:
 O3(H3A,H3B), O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37152(11) 0.42843(11) 0.9956(2) 0.0160(6) Uani 1 1 d . . . . .
Cs1 Cs 0.28416(3) 0.48838(3) 0.15898(7) 0.02386(17) Uani 1 1 d . . . . .
C1 C 0.3708(4) 0.4538(4) 0.8881(9) 0.015(2) Uani 1 1 d . . . . .
U1 U 0.37083(2) 0.48272(2) 0.63337(3) 0.00999(8) Uani 1 1 d . . . . .
O1 O 0.3061(2) 0.7398(3) 0.1367(7) 0.0201(17) Uani 1 1 d . . . . .
N1 N 0.3708(4) 0.4725(4) 0.8097(7) 0.018(2) Uani 1 1 d . . . . .
U2 U 0.62031(2) 0.75366(2) 0.62562(3) 0.01231(9) Uani 1 1 d . . . . .
Cs2 Cs 0.44549(3) 0.50337(3) 0.14860(6) 0.02371(17) Uani 1 1 d . . . . .
S2 S 0.23426(10) 0.35800(10) 0.6702(2) 0.0197(6) Uani 1 1 d . . . . .
O2 O 0.4347(2) 0.7363(3) 0.1368(6) 0.0170(16) Uani 1 1 d . . . . .
N2 N 0.2966(3) 0.4386(3) 0.6720(8) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.2712(4) 0.4045(4) 0.6724(9) 0.014(2) Uani 1 1 d . . . . .
Cs3 Cs 0.51498(3) 0.62967(3) 0.41338(6) 0.02134(16) Uani 1 1 d . . . . .
S3 S 0.37670(11) 0.30608(10) 0.4924(2) 0.0175(6) Uani 1 1 d . . . . .
C3 C 0.3740(4) 0.3622(4) 0.5312(8) 0.014(2) Uani 1 1 d . . . . .
O3 O 0.3730(3) 0.7238(3) -0.0418(6) 0.0213(19) Uani 1 1 d . . . . .
H3A H 0.354200 0.745524 -0.074423 0.032 Uiso 1 1 d DGR . . . .
H3B H 0.359096 0.694993 -0.057694 0.032 Uiso 1 1 d GR . . . .
U3 U 0.61677(2) 0.99058(2) 0.13836(3) 0.01279(9) Uani 1 1 d . . . . .
N3 N 0.3718(3) 0.4030(3) 0.5554(7) 0.012(2) Uani 1 1 d . . . . .
N4 N 0.4454(3) 0.4387(3) 0.6749(7) 0.016(2) Uani 1 1 d . . . . .
U4 U 0.37030(2) 0.73762(2) 0.13645(3) 0.01268(8) Uani 1 1 d . . . . .
S4 S 0.51663(10) 0.36700(10) 0.6631(3) 0.0214(6) Uani 1 1 d . . . . .
Cs4 Cs 0.51615(3) 0.62995(3) 0.91102(6) 0.02547(18) Uani 1 1 d . . . . .
C4 C 0.4746(4) 0.4081(4) 0.6705(9) 0.014(2) Uani 1 1 d . . . . .
O4 O 0.3631(4) 0.5401(4) 0.2862(8) 0.041(3) Uani 1 1 d . . . . .
H4A H 0.368187 0.570497 0.302246 0.061 Uiso 1 1 d R . . . .
H4B H 0.361967 0.524827 0.342836 0.061 Uiso 1 1 d R . . . .
N5 N 0.4235(4) 0.4942(4) 0.4912(8) 0.021(2) Uani 1 1 d . . . . .
Cs5 Cs 0.36786(4) 0.75591(4) 0.56756(7) 0.0362(2) Uani 1 1 d . . . . .
S5 S 0.51000(10) 0.49897(13) 0.3841(2) 0.0212(7) Uani 1 1 d . . . . .
C5 C 0.4597(4) 0.4972(4) 0.4460(9) 0.016(2) Uani 1 1 d . . . . .
O5 O 0.4067(4) 0.6461(4) 0.8541(7) 0.034(2) Uani 1 1 d . . . . .
H5A H 0.384147 0.621653 0.860880 0.051 Uiso 1 1 d GR . . . .
H5B H 0.408927 0.652656 0.790395 0.051 Uiso 1 1 d GR . . . .
N6 N 0.4271(3) 0.5488(3) 0.6709(8) 0.018(2) Uani 1 1 d . . . . .
Cs6 Cs 0.19950(2) 0.73848(2) 0.16617(6) 0.01596(14) Uani 1 1 d . . . . .
C6 C 0.4562(5) 0.5787(4) 0.6656(10) 0.026(3) Uani 1 1 d . . . . .
S6 S 0.50419(17) 0.61455(16) 0.6611(3) 0.0210(12) Uani 0.737(10) 1 d . U P A 1
S6A S 0.4785(5) 0.6366(5) 0.6594(9) 0.023(3) Uani 0.263(10) 1 d . U P A 2
O6 O 0.3654(5) 0.7834(4) 0.7966(8) 0.057(4) Uani 1 1 d . . . B 2
H6A H 0.382169 0.810538 0.813302 0.085 Uiso 1 1 d GR . . B 2
H6B H 0.334188 0.789010 0.814812 0.085 Uiso 1 1 d DGR . . B 2
S7 S 0.29244(15) 0.64869(12) 0.7016(3) 0.0367(9) Uani 1 1 d . . . . .
N7 N 0.3234(4) 0.5532(3) 0.6724(8) 0.024(2) Uani 1 1 d . . . . .
Cs7 Cs 0.53991(2) 0.75747(2) 0.15962(5) 0.01426(14) Uani 1 1 d . . . . .
C7 C 0.3107(4) 0.5933(4) 0.6840(8) 0.019(3) Uani 1 1 d . . . . .
O7 O 0.4361(5) 0.7120(5) 0.7017(10) 0.038(3) Uani 0.75 1 d . . P B 1
H7A H 0.458343 0.731651 0.748551 0.057 Uiso 0.75 1 d GR . P B 1
H7B H 0.461944 0.694432 0.673340 0.057 Uiso 0.75 1 d GR . P B 1
S8 S 0.22738(13) 0.49276(13) 0.4051(3) 0.0336(9) Uani 1 1 d . . . . .
N8 N 0.3189(4) 0.4957(4) 0.4916(8) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.2808(4) 0.4949(4) 0.4555(9) 0.019(3) Uani 1 1 d . . . . .
Cs8 Cs 0.51139(3) 0.88863(3) 0.89792(7) 0.0311(2) Uani 1 1 d . . . . .
S9 S 0.62812(12) 0.58429(11) 0.7863(2) 0.0198(7) Uani 1 1 d . . . . .
C9 C 0.6230(4) 0.6340(4) 0.7223(9) 0.016(2) Uani 1 1 d . U . . .
N9 N 0.6188(4) 0.6705(3) 0.6775(8) 0.022(2) Uani 1 1 d . U . . .
Cs9 Cs 0.73475(3) 0.63657(3) 0.42277(6) 0.01897(16) Uani 1 1 d . . . . .
S10 S 0.49160(11) 0.75887(11) 0.9065(2) 0.0194(6) Uani 1 1 d . . . . .
N10 N 0.5656(4) 0.7571(4) 0.7655(8) 0.023(2) Uani 1 1 d . . . . .
C10 C 0.5354(4) 0.7580(4) 0.8250(9) 0.016(2) Uani 1 1 d . . . . .
Cs10 Cs 0.73887(3) 0.88408(3) 0.93360(7) 0.02396(17) Uani 1 1 d . . . . .
C11 C 0.5112(4) 0.7496(4) 0.4966(9) 0.016(2) Uani 1 1 d . . . . .
Cs11 Cs 0.71395(4) 0.88504(3) 0.49009(8) 0.0387(2) Uani 1 1 d . . . . .
N11 N 0.5369(3) 0.7438(4) 0.5633(8) 0.018(2) Uani 1 1 d . . . . .
S11 S 0.47392(11) 0.75542(11) 0.4039(2) 0.0205(6) Uani 1 1 d . . . . .
Cs12 Cs 0.50089(3) 0.88570(3) 0.42281(6) 0.02568(18) Uani 1 1 d . . . . .
C12 C 0.6366(5) 0.8719(5) 0.7141(10) 0.023(3) Uani 1 1 d D . . . .
N12 N 0.6294(4) 0.8355(3) 0.6778(8) 0.025(2) Uani 1 1 d . . . . .
S12 S 0.6398(5) 0.9230(2) 0.7772(7) 0.040(2) Uani 0.620(19) 1 d D U P C 1
S12A S 0.6637(7) 0.9238(4) 0.7444(12) 0.041(3) Uani 0.380(19) 1 d D U P C 2
Cs13 Cs 0.23538(3) 0.87028(3) -0.08223(6) 0.02194(17) Uani 1 1 d . . . . .
N13 N 0.6128(4) 0.8067(4) 0.4797(8) 0.022(2) Uani 1 1 d . . . . .
S13 S 0.61310(11) 0.84584(11) 0.2891(2) 0.0194(6) Uani 1 1 d . . . . .
C13 C 0.6125(4) 0.8222(4) 0.3999(9) 0.014(2) Uani 1 1 d . U . . .
S14 S 0.75139(11) 0.75572(11) 0.9023(2) 0.0207(7) Uani 1 1 d . . . . .
Cs14 Cs 0.63927(3) 1.05205(3) 0.67276(7) 0.02780(18) Uani 1 1 d . . . . .
N14 N 0.6774(4) 0.7487(4) 0.7617(8) 0.021(2) Uani 1 1 d . . . . .
C14 C 0.7076(4) 0.7518(4) 0.8205(8) 0.013(2) Uani 1 1 d . . . . .
S15 S 0.76833(12) 0.76326(12) 0.4030(3) 0.0244(7) Uani 1 1 d . . . . .
N15 N 0.7019(4) 0.7586(4) 0.5576(8) 0.024(2) Uani 1 1 d . . . . .
C15 C 0.7302(4) 0.7603(4) 0.4929(9) 0.015(2) Uani 1 1 d . . . . .
C16 C 0.6243(4) 0.6909(4) 0.3926(9) 0.014(2) Uani 1 1 d . . . . .
N16 N 0.6247(4) 0.7029(4) 0.4742(8) 0.020(2) Uani 1 1 d . . . . .
S16 S 0.62329(11) 0.67118(11) 0.2788(2) 0.0166(6) Uani 1 1 d . . . . .
N17 N 0.5421(3) 0.9441(3) 0.1558(8) 0.020(2) Uani 1 1 d . . . . .
S17 S 0.47231(10) 0.87109(10) 0.1560(3) 0.0207(6) Uani 1 1 d . . . . .
C17 C 0.5136(4) 0.9138(4) 0.1570(9) 0.016(2) Uani 1 1 d . . . . .
C18 C 0.5611(4) 1.0036(4) -0.0968(11) 0.021(3) Uani 1 1 d . . . . .
N18 N 0.5782(4) 1.0031(4) -0.0184(8) 0.025(2) Uani 1 1 d . . . . .
S18 S 0.53409(15) 1.00458(14) -0.2020(3) 0.0387(10) Uani 1 1 d . . . . .
C19 C 0.5523(4) 1.1016(4) 0.1622(9) 0.018(2) Uani 1 1 d . . . . .
S19 S 0.53224(14) 1.15704(11) 0.1661(3) 0.0340(8) Uani 1 1 d . . . . .
N19 N 0.5652(3) 1.0617(3) 0.1572(9) 0.024(2) Uani 1 1 d . . . . .
N20 N 0.6803(4) 1.0002(4) 0.0135(8) 0.022(2) Uani 1 1 d . U . . .
S20 S 0.74273(13) 1.01370(12) -0.1437(3) 0.0258(8) Uani 1 1 d . . . . .
C20 C 0.7057(4) 1.0065(4) -0.0518(9) 0.015(2) Uani 1 1 d . U . . .
S21 S 0.72453(14) 1.14532(12) 0.1723(3) 0.0326(8) Uani 1 1 d . . . . .
C21 C 0.6913(4) 1.0960(4) 0.1775(9) 0.019(3) Uani 1 1 d . . . . .
N21 N 0.6693(4) 1.0604(4) 0.1811(8) 0.021(2) Uani 1 1 d . . . . .
C22 C 0.7151(4) 0.9166(4) 0.2139(9) 0.016(2) Uani 1 1 d . . . . .
S22 S 0.75858(12) 0.87713(11) 0.2234(3) 0.0277(8) Uani 1 1 d . . . . .
N22 N 0.6861(4) 0.9466(3) 0.2027(8) 0.020(2) Uani 1 1 d . . . . .
C23 C 0.6031(5) 0.9770(5) 0.3959(10) 0.027(3) Uani 1 1 d . . . . .
S23 S 0.59888(15) 0.95823(14) 0.5095(3) 0.0385(9) Uani 1 1 d . . . . .
N23 N 0.6055(4) 0.9893(4) 0.3138(8) 0.023(2) Uani 1 1 d . . . . .
S24 S 0.62221(11) 0.81753(11) -0.0199(2) 0.0198(6) Uani 1 1 d . . . . .
C24 C 0.6232(4) 0.8720(4) 0.0261(8) 0.016(2) Uani 1 1 d . . . . .
N24 N 0.6231(4) 0.9112(4) 0.0577(8) 0.021(2) Uani 1 1 d . . . . .
S25 S 0.37333(12) 0.89346(12) -0.0806(3) 0.0274(7) Uani 1 1 d . . . . .
C25 C 0.3726(4) 0.8470(4) -0.0053(9) 0.018(3) Uani 1 1 d . . . . .
N25 N 0.3714(4) 0.8143(4) 0.0488(8) 0.020(2) Uani 1 1 d . . . . .
S26 S 0.36777(11) 0.87203(12) 0.4088(3) 0.0235(7) Uani 1 1 d . . . . .
C26 C 0.3703(4) 0.8292(5) 0.3241(9) 0.019(2) Uani 1 1 d . U . . .
N26 N 0.3718(4) 0.7991(4) 0.2650(7) 0.017(2) Uani 1 1 d . U . . .
C27 C 0.3743(5) 0.6677(4) 0.3582(10) 0.022(3) Uani 1 1 d . . . . .
S27 S 0.37964(14) 0.63284(12) 0.4542(3) 0.0326(8) Uani 1 1 d . . . . .
N27 N 0.3707(4) 0.6933(4) 0.2902(8) 0.022(2) Uani 1 1 d . . . . .
S28 S 0.35495(14) 0.56315(11) -0.0032(3) 0.0298(8) Uani 1 1 d . . . . .
C28 C 0.3619(4) 0.6146(4) 0.0557(9) 0.019(3) Uani 1 1 d . . . . .
N28 N 0.3657(4) 0.6510(4) 0.0950(8) 0.023(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 Cs1 3.666(3) 1_556 ?
S1 C1 1.618(12) . ?
S1 Cs2 3.567(3) 1_556 ?
S1 Cs3 3.688(3) 2_665 ?
S1 Cs9 3.573(3) 2_665 ?
Cs1 H4B 3.4389 . ?
Cs1 S8 3.689(5) . ?
Cs1 S9 3.583(3) 2_664 ?
Cs1 N20 3.492(11) 3_465 ?
Cs1 C20 3.587(12) 3_465 ?
Cs1 S21 4.037(4) 3_465 ?
Cs1 C21 3.468(11) 3_465 ?
Cs1 N21 3.452(10) 3_465 ?
Cs1 C22 3.321(11) 3_465 ?
Cs1 S22 3.871(3) 3_465 ?
Cs1 N22 3.295(10) 3_465 ?
Cs1 S28 3.590(4) . ?
C1 N1 1.180(15) . ?
C1 Cs3 3.915(11) 2_665 ?
C1 Cs9 3.859(12) 2_665 ?
U1 N1 2.408(10) . ?
U1 N2 2.439(9) . ?
U1 N3 2.438(9) . ?
U1 N4 2.451(9) . ?
U1 N5 2.434(10) . ?
U1 N6 2.444(9) . ?
U1 N7 2.399(9) . ?
U1 N8 2.424(11) . ?
O1 U4 1.770(7) . ?
O1 Cs6 2.968(7) . ?
U2 N9 2.396(10) . ?
U2 N10 2.426(11) . ?
U2 Cs11 4.8104(10) . ?
U2 N11 2.465(10) . ?
U2 N12 2.375(10) . ?
U2 N13 2.469(10) . ?
U2 N14 2.429(11) . ?
U2 N15 2.435(10) . ?
U2 N16 2.487(11) . ?
Cs2 N4 3.424(9) 2_664 ?
Cs2 S4 3.725(3) 2_664 ?
Cs2 C4 3.300(10) 2_664 ?
Cs2 O4 3.110(10) . ?
Cs2 S5 3.658(3) . ?
Cs2 S5 3.791(3) 2_664 ?
Cs2 C5 3.793(12) 2_664 ?
Cs2 C6 3.536(13) 2_664 ?
Cs2 S6 3.536(5) 2_664 ?
Cs2 S9 3.666(3) 2_664 ?
Cs2 S28 3.630(4) . ?
S2 C2 1.637(11) . ?
S2 Cs6 3.765(3) 4_545 ?
S2 Cs9 3.534(3) 2_665 ?
S2 Cs13 3.540(3) 4_545 ?
S2 Cs14 3.606(3) 3_465 ?
O2 U4 1.777(6) . ?
O2 Cs7 2.974(6) . ?
N2 C2 1.170(14) . ?
C2 Cs9 3.583(12) 2_665 ?
C2 Cs13 3.584(12) 4_545 ?
C2 Cs14 3.829(10) 3_465 ?
Cs3 S4 3.505(4) 2_664 ?
Cs3 C4 3.467(12) 2_664 ?
Cs3 S5 3.625(4) . ?
Cs3 S6 3.398(4) . ?
Cs3 S6A 3.490(13) . ?
Cs3 C11 3.492(11) . ?
Cs3 S11 3.646(3) . ?
Cs3 C16 3.465(11) . ?
Cs3 N16 3.728(10) . ?
Cs3 S16 3.682(3) . ?
Cs3 S27 3.773(4) . ?
S3 C3 1.635(12) . ?
S3 Cs4 3.613(3) 2_664 ?
S3 Cs6 3.665(3) 4_545 ?
S3 Cs7 3.673(3) 2_665 ?
S3 Cs13 3.702(3) 4_545 ?
C3 N3 1.172(15) . ?
C3 Cs4 3.446(11) 2_664 ?
C3 Cs13 3.393(11) 4_545 ?
O3 H3A 0.9065 . ?
O3 H3B 0.9080 . ?
O3 U4 2.448(8) . ?
U3 N17 2.436(9) . ?
U3 N18 2.402(11) . ?
U3 N19 2.434(9) . ?
U3 N20 2.451(10) . ?
U3 N21 2.477(10) . ?
U3 N22 2.426(10) . ?
U3 N23 2.399(11) . ?
U3 N24 2.452(10) . ?
N3 Cs4 3.769(9) 2_664 ?
N3 Cs13 3.609(9) 4_545 ?
N4 C4 1.167(14) . ?
U4 N25 2.424(11) . ?
U4 N26 2.431(9) . ?
U4 N27 2.415(11) . ?
U4 N28 2.454(11) . ?
S4 Cs4 3.537(4) 2_664 ?
S4 C4 1.625(11) . ?
S4 Cs7 3.767(3) 2_665 ?
Cs4 C4 3.681(12) 2_665 ?
Cs4 S5 3.642(4) 2_665 ?
Cs4 C5 3.596(11) 2_665 ?
Cs4 O5 3.147(10) . ?
Cs4 H5B 3.4362 . ?
Cs4 S6 3.432(4) . ?
Cs4 S6A 3.571(13) . ?
Cs4 S9 3.738(3) . ?
Cs4 S10 3.616(3) . ?
Cs4 C10 3.752(12) . ?
O4 H4A 0.8757 . ?
O4 H4B 0.8763 . ?
N5 C5 1.174(15) . ?
Cs5 O6 3.197(11) . ?
Cs5 S7 4.044(4) . ?
Cs5 O7 2.883(13) . ?
Cs5 H7B 3.4138 . ?
Cs5 Cs9 5.1087(13) 3_465 ?
Cs5 S11 3.671(3) . ?
Cs5 S15 3.577(4) 3_465 ?
Cs5 S19 3.888(4) 2_675 ?
Cs5 S21 3.989(4) 2_675 ?
Cs5 S26 3.855(4) . ?
Cs5 C26 3.871(12) . ?
Cs5 C27 3.740(13) . ?
Cs5 S27 3.737(4) . ?
S5 C5 1.622(13) . ?
O5 H5A 0.9216 . ?
O5 H5B 0.8847 . ?
N6 C6 1.153(14) . ?
Cs6 Cs7 4.4026(9) 3_465 ?
Cs6 Cs9 4.9902(10) 3_465 ?
Cs6 Cs10 4.7457(11) 3_464 ?
Cs6 S13 3.721(3) 3_465 ?
Cs6 S14 3.857(4) 3_464 ?
Cs6 S15 3.730(4) 3_465 ?
Cs6 S16 3.597(3) 3_465 ?
Cs6 S22 3.660(3) 3_465 ?
Cs6 S24 3.645(3) 3_465 ?
C6 S6 1.652(12) . ?
C6 S6A 1.714(16) . ?
O6 H6A 0.9078 . ?
O6 H6B 0.9085 . ?
S7 C7 1.624(12) . ?
S7 Cs10 3.591(4) 3_465 ?
S7 Cs11 3.711(5) 3_465 ?
N7 C7 1.170(15) . ?
Cs7 S10 3.682(3) 1_554 ?
Cs7 S11 3.780(3) . ?
Cs7 S13 3.617(3) . ?
Cs7 S16 3.681(3) . ?
Cs7 S17 3.643(3) . ?
Cs7 S24 3.717(3) . ?
C7 Cs11 3.793(12) 3_465 ?
O7 H7A 1.0366 . ?
O7 H7B 0.9435 . ?
S8 C8 1.625(13) . ?
S8 Cs11 3.577(4) 3_465 ?
S8 Cs13 3.531(4) 4_545 ?
N8 C8 1.159(16) . ?
C8 Cs11 3.814(11) 3_465 ?
C8 Cs13 3.500(12) 4_545 ?
Cs8 S10 3.618(3) . ?
Cs8 C10 3.792(12) . ?
Cs8 S17 3.693(4) 1_556 ?
Cs8 C17 3.581(12) 1_556 ?
Cs8 C18 3.452(11) 1_556 ?
Cs8 S18 3.525(4) 1_556 ?
Cs8 C19 3.657(12) 2_675 ?
Cs8 S19 3.594(4) 2_675 ?
Cs8 S24 3.796(3) 1_556 ?
Cs8 C24 3.569(12) 1_556 ?
Cs8 N24 3.817(11) 1_556 ?
Cs8 S25 3.820(4) 1_556 ?
S9 C9 1.627(12) . ?
S9 Cs13 3.673(3) 3_566 ?
C9 N9 1.181(15) . ?
Cs9 S15 3.621(3) . ?
Cs9 C15 3.540(11) . ?
Cs9 C16 3.418(11) . ?
Cs9 N16 3.610(10) . ?
Cs9 S16 3.764(3) . ?
Cs9 S20 3.557(3) 4_645 ?
Cs9 S21 3.574(4) 4_645 ?
Cs9 S26 3.680(3) 3_565 ?
S10 C10 1.638(13) . ?
N10 C10 1.159(16) . ?
Cs10 S12 3.620(9) . ?
Cs10 S12A 3.475(13) . ?
Cs10 S14 3.578(3) . ?
Cs10 N20 3.742(10) 1_556 ?
Cs10 S20 3.723(3) 1_556 ?
Cs10 C20 3.500(11) 1_556 ?
Cs10 S24 3.756(3) 1_556 ?
Cs10 C24 3.443(11) 1_556 ?
Cs10 N24 3.684(10) 1_556 ?
Cs10 S28 3.618(4) 3_566 ?
Cs10 C28 3.775(12) 3_566 ?
C11 N11 1.161(16) . ?
C11 S11 1.631(12) . ?
C11 Cs12 3.891(11) . ?
Cs11 C12 3.730(13) . ?
Cs11 N12 3.711(11) . ?
Cs11 N13 3.528(10) . ?
Cs11 C13 3.508(11) . ?
Cs11 N15 3.618(12) . ?
Cs11 C15 3.466(11) . ?
Cs11 S22 3.826(4) . ?
Cs11 S23 3.768(5) . ?
S11 Cs12 3.674(3) . ?
Cs12 S13 3.750(3) . ?
Cs12 C13 3.554(11) . ?
Cs12 S17 3.725(4) . ?
Cs12 C17 3.704(12) . ?
Cs12 C18 3.505(11) 2_675 ?
Cs12 S18 3.596(5) 2_675 ?
Cs12 C19 3.579(12) 2_675 ?
Cs12 S19 3.620(4) 2_675 ?
Cs12 C23 3.794(13) . ?
Cs12 S23 3.560(4) . ?
Cs12 S26 3.694(3) . ?
C12 N12 1.134(16) . ?
C12 S12 1.650(14) . ?
C12 S12A 1.664(15) . ?
S12 Cs14 3.827(8) . ?
S12A Cs14 3.726(12) . ?
Cs13 S14 3.505(3) 3_464 ?
Cs13 C14 3.693(11) 3_464 ?
Cs13 S21 3.533(4) 2_674 ?
Cs13 S25 3.857(4) . ?
N13 C13 1.163(16) . ?
S13 C13 1.638(12) . ?
S14 C14 1.644(12) . ?
Cs14 S17 3.741(3) 2_675 ?
Cs14 S18 3.606(4) 1_556 ?
Cs14 S20 3.930(4) 1_556 ?
Cs14 S23 3.580(4) . ?
Cs14 S25 3.765(4) 2_675 ?
Cs14 C25 3.697(12) 2_675 ?
Cs14 S26 3.829(4) 2_675 ?
Cs14 C26 3.869(12) 2_675 ?
N14 C14 1.156(15) . ?
S15 C15 1.611(13) . ?
N15 C15 1.176(16) . ?
C16 N16 1.156(15) . ?
C16 S16 1.636(12) . ?
N17 C17 1.146(14) . ?
S17 C17 1.638(11) . ?
C18 N18 1.163(17) . ?
C18 S18 1.609(14) . ?
C19 S19 1.625(11) . ?
C19 N19 1.158(14) . ?
N20 C20 1.142(15) . ?
S20 C20 1.623(12) . ?
S21 C21 1.640(12) . ?
C21 N21 1.154(15) . ?
C22 S22 1.622(12) . ?
C22 N22 1.161(15) . ?
C23 S23 1.629(14) . ?
C23 N23 1.166(17) . ?
S24 C24 1.625(12) . ?
C24 N24 1.161(15) . ?
S25 C25 1.638(13) . ?
C25 N25 1.162(16) . ?
S26 C26 1.648(13) . ?
C26 N26 1.155(16) . ?
C27 S27 1.625(14) . ?
C27 N27 1.165(17) . ?
S28 C28 1.637(13) . ?
C28 N28 1.142(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
Cs1 S1 Cs3 159.38(9) 1_556 2_665 ?
C1 S1 Cs1 110.0(4) . 1_556 ?
C1 S1 Cs2 106.3(4) . 1_556 ?
C1 S1 Cs3 85.7(4) . 2_665 ?
C1 S1 Cs9 87.6(4) . 2_665 ?
Cs2 S1 Cs1 76.32(6) 1_556 1_556 ?
Cs2 S1 Cs3 86.67(7) 1_556 2_665 ?
Cs2 S1 Cs9 156.87(10) 1_556 2_665 ?
Cs9 S1 Cs1 81.60(6) 2_665 1_556 ?
Cs9 S1 Cs3 113.26(8) 2_665 2_665 ?
S1 Cs1 H4B 99.2 1_554 . ?
S1 Cs1 S8 147.19(8) 1_554 . ?
S1 Cs1 S21 83.32(7) 1_554 3_465 ?
S1 Cs1 S22 133.42(7) 1_554 3_465 ?
S8 Cs1 H4B 66.4 . . ?
S8 Cs1 S21 79.42(8) . 3_465 ?
S8 Cs1 S22 71.77(8) . 3_465 ?
S9 Cs1 S1 66.17(7) 2_664 1_554 ?
S9 Cs1 H4B 52.6 2_664 . ?
S9 Cs1 S8 82.45(8) 2_664 . ?
S9 Cs1 C20 144.38(19) 2_664 3_465 ?
S9 Cs1 S21 75.15(7) 2_664 3_465 ?
S9 Cs1 S22 123.29(8) 2_664 3_465 ?
S9 Cs1 S28 104.41(8) 2_664 . ?
N20 Cs1 S1 103.77(18) 3_465 1_554 ?
N20 Cs1 H4B 153.5 3_465 . ?
N20 Cs1 S8 99.23(18) 3_465 . ?
N20 Cs1 S9 151.21(18) 3_465 2_664 ?
N20 Cs1 C20 18.5(2) 3_465 3_465 ?
N20 Cs1 S21 76.93(17) 3_465 3_465 ?
N20 Cs1 S22 83.78(18) 3_465 3_465 ?
N20 Cs1 S28 92.74(18) 3_465 . ?
C20 Cs1 S1 86.12(19) 3_465 1_554 ?
C20 Cs1 H4B 160.5 3_465 . ?
C20 Cs1 S8 117.6(2) 3_465 . ?
C20 Cs1 S21 79.97(18) 3_465 3_465 ?
C20 Cs1 S22 91.86(19) 3_465 3_465 ?
C20 Cs1 S28 79.47(19) 3_465 . ?
S21 Cs1 H4B 119.2 3_465 . ?
C21 Cs1 S1 103.1(2) 3_465 1_554 ?
C21 Cs1 H4B 127.1 3_465 . ?
C21 Cs1 S8 69.1(2) 3_465 . ?
C21 Cs1 S9 95.1(2) 3_465 2_664 ?
C21 Cs1 N20 59.7(3) 3_465 3_465 ?
C21 Cs1 C20 68.8(3) 3_465 3_465 ?
C21 Cs1 S21 23.7(2) 3_465 3_465 ?
C21 Cs1 S22 119.4(2) 3_465 3_465 ?
C21 Cs1 S28 146.1(2) 3_465 . ?
N21 Cs1 S1 118.66(18) 3_465 1_554 ?
N21 Cs1 H4B 128.5 3_465 . ?
N21 Cs1 S8 62.93(18) 3_465 . ?
N21 Cs1 S9 111.08(17) 3_465 2_664 ?
N21 Cs1 N20 48.1(2) 3_465 3_465 ?
N21 Cs1 C20 62.1(2) 3_465 3_465 ?
N21 Cs1 S21 42.91(17) 3_465 3_465 ?
N21 Cs1 C21 19.2(2) 3_465 3_465 ?
N21 Cs1 S22 100.71(17) 3_465 3_465 ?
N21 Cs1 S28 140.81(18) 3_465 . ?
C22 Cs1 S1 150.1(2) 3_465 1_554 ?
C22 Cs1 H4B 88.0 3_465 . ?
C22 Cs1 S8 61.8(2) 3_465 . ?
C22 Cs1 S9 136.0(2) 3_465 2_664 ?
C22 Cs1 N20 65.5(3) 3_465 3_465 ?
C22 Cs1 C20 78.6(3) 3_465 3_465 ?
C22 Cs1 S21 118.4(2) 3_465 3_465 ?
C22 Cs1 C21 95.1(3) 3_465 3_465 ?
C22 Cs1 N21 76.2(3) 3_465 3_465 ?
C22 Cs1 S22 24.6(2) 3_465 3_465 ?
C22 Cs1 S28 89.8(2) 3_465 . ?
S22 Cs1 H4B 70.8 3_465 . ?
S22 Cs1 S21 142.06(7) 3_465 3_465 ?
N22 Cs1 S1 153.16(19) 3_465 1_554 ?
N22 Cs1 H4B 102.9 3_465 . ?
N22 Cs1 S8 58.09(19) 3_465 . ?
N22 Cs1 S9 140.39(19) 3_465 2_664 ?
N22 Cs1 N20 51.7(2) 3_465 3_465 ?
N22 Cs1 C20 68.1(3) 3_465 3_465 ?
N22 Cs1 S21 98.82(17) 3_465 3_465 ?
N22 Cs1 C21 75.3(3) 3_465 3_465 ?
N22 Cs1 N21 56.2(2) 3_465 3_465 ?
N22 Cs1 C22 20.2(3) 3_465 3_465 ?
N22 Cs1 S22 44.78(17) 3_465 3_465 ?
N22 Cs1 S28 104.15(18) 3_465 . ?
S28 Cs1 S1 62.03(7) . 1_554 ?
S28 Cs1 H4B 86.4 . . ?
S28 Cs1 S8 140.02(8) . . ?
S28 Cs1 S21 140.56(8) . 3_465 ?
S28 Cs1 S22 71.84(8) . 3_465 ?
S1 C1 Cs3 69.9(4) . 2_665 ?
S1 C1 Cs9 67.7(4) . 2_665 ?
N1 C1 S1 179.3(12) . . ?
N1 C1 Cs3 109.6(8) . 2_665 ?
N1 C1 Cs9 113.0(8) . 2_665 ?
Cs9 C1 Cs3 102.5(3) 2_665 2_665 ?
N1 U1 N2 74.2(3) . . ?
N1 U1 N3 109.0(3) . . ?
N1 U1 N4 73.4(3) . . ?
N1 U1 N5 143.3(4) . . ?
N1 U1 N6 83.1(3) . . ?
N1 U1 N8 143.6(4) . . ?
N2 U1 N4 114.1(3) . . ?
N2 U1 N6 149.2(3) . . ?
N3 U1 N2 69.7(3) . . ?
N3 U1 N4 69.2(3) . . ?
N3 U1 N6 139.0(3) . . ?
N5 U1 N2 137.4(3) . . ?
N5 U1 N3 76.5(3) . . ?
N5 U1 N4 75.3(4) . . ?
N5 U1 N6 71.9(3) . . ?
N6 U1 N4 77.8(3) . . ?
N7 U1 N1 82.8(4) . . ?
N7 U1 N2 84.2(3) . . ?
N7 U1 N3 146.1(3) . . ?
N7 U1 N4 143.7(3) . . ?
N7 U1 N5 113.3(4) . . ?
N7 U1 N6 72.4(3) . . ?
N7 U1 N8 74.5(4) . . ?
N8 U1 N2 75.4(4) . . ?
N8 U1 N3 78.2(3) . . ?
N8 U1 N4 138.7(4) . . ?
N8 U1 N5 72.9(4) . . ?
N8 U1 N6 115.5(3) . . ?
U4 O1 Cs6 171.9(5) . . ?
C1 N1 U1 160.9(9) . . ?
N9 U2 N10 78.3(4) . . ?
N9 U2 Cs11 147.2(2) . . ?
N9 U2 N11 88.8(3) . . ?
N9 U2 N13 143.1(4) . . ?
N9 U2 N14 74.6(3) . . ?
N9 U2 N15 100.3(4) . . ?
N9 U2 N16 72.9(3) . . ?
N10 U2 Cs11 127.1(3) . . ?
N10 U2 N11 72.1(4) . . ?
N10 U2 N13 123.5(4) . . ?
N10 U2 N14 79.1(3) . . ?
N10 U2 N15 150.3(4) . . ?
N10 U2 N16 134.3(3) . . ?
N11 U2 Cs11 116.9(2) . . ?
N11 U2 N13 73.3(4) . . ?
N11 U2 N16 72.6(3) . . ?
N12 U2 N9 145.2(4) . . ?
N12 U2 N10 78.2(4) . . ?
N12 U2 Cs11 48.9(3) . . ?
N12 U2 N11 107.8(3) . . ?
N12 U2 N13 71.7(4) . . ?
N12 U2 N14 76.0(4) . . ?
N12 U2 N15 87.8(4) . . ?
N12 U2 N16 140.7(4) . . ?
N13 U2 Cs11 45.0(2) . . ?
N13 U2 N16 71.1(3) . . ?
N14 U2 Cs11 89.1(2) . . ?
N14 U2 N11 149.2(4) . . ?
N14 U2 N13 134.1(3) . . ?
N14 U2 N15 72.1(4) . . ?
N14 U2 N16 124.3(3) . . ?
N15 U2 Cs11 47.0(3) . . ?
N15 U2 N11 137.6(4) . . ?
N15 U2 N13 75.0(4) . . ?
N15 U2 N16 70.9(4) . . ?
N16 U2 Cs11 94.7(2) . . ?
S1 Cs2 S4 138.21(7) 1_554 2_664 ?
S1 Cs2 S5 67.98(7) 1_554 2_664 ?
S1 Cs2 S5 140.05(8) 1_554 . ?
S1 Cs2 C5 88.31(18) 1_554 2_664 ?
S1 Cs2 S9 66.33(7) 1_554 2_664 ?
S1 Cs2 S28 62.59(7) 1_554 . ?
N4 Cs2 S1 146.36(17) 2_664 1_554 ?
N4 Cs2 S4 45.73(16) 2_664 2_664 ?
N4 Cs2 S5 79.76(18) 2_664 2_664 ?
N4 Cs2 S5 59.80(18) 2_664 . ?
N4 Cs2 C5 58.1(2) 2_664 2_664 ?
N4 Cs2 C6 67.5(2) 2_664 2_664 ?
N4 Cs2 S6 94.47(17) 2_664 2_664 ?
N4 Cs2 S9 137.74(18) 2_664 2_664 ?
N4 Cs2 S28 116.89(17) 2_664 . ?
S4 Cs2 S5 88.60(7) 2_664 2_664 ?
S4 Cs2 C5 81.30(17) 2_664 2_664 ?
C4 Cs2 S1 149.5(2) 2_664 1_554 ?
C4 Cs2 N4 19.9(2) 2_664 2_664 ?
C4 Cs2 S4 25.8(2) 2_664 2_664 ?
C4 Cs2 S5 67.7(2) 2_664 . ?
C4 Cs2 S5 83.2(2) 2_664 2_664 ?
C4 Cs2 C5 66.9(3) 2_664 2_664 ?
C4 Cs2 C6 87.4(3) 2_664 2_664 ?
C4 Cs2 S6 114.3(2) 2_664 2_664 ?
C4 Cs2 S9 144.2(2) 2_664 2_664 ?
C4 Cs2 S28 100.1(2) 2_664 . ?
O4 Cs2 S1 96.87(19) . 1_554 ?
O4 Cs2 N4 115.3(2) . 2_664 ?
O4 Cs2 S4 82.02(19) . 2_664 ?
O4 Cs2 C4 101.2(3) . 2_664 ?
O4 Cs2 S5 80.9(2) . . ?
O4 Cs2 S5 144.1(2) . 2_664 ?
O4 Cs2 C5 160.0(3) . 2_664 ?
O4 Cs2 C6 136.8(3) . 2_664 ?
O4 Cs2 S6 123.8(2) . 2_664 ?
O4 Cs2 S9 60.3(2) . 2_664 ?
O4 Cs2 S28 71.9(2) . . ?
S5 Cs2 S4 81.34(7) . 2_664 ?
S5 Cs2 S5 131.92(2) . 2_664 ?
S5 Cs2 C5 24.70(19) 2_664 2_664 ?
S5 Cs2 C5 107.29(19) . 2_664 ?
S5 Cs2 S9 78.61(7) . 2_664 ?
C6 Cs2 S1 96.1(2) 2_664 1_554 ?
C6 Cs2 S4 113.22(19) 2_664 2_664 ?
C6 Cs2 S5 63.2(2) 2_664 . ?
C6 Cs2 S5 78.6(2) 2_664 2_664 ?
C6 Cs2 C5 61.1(3) 2_664 2_664 ?
C6 Cs2 S6 27.0(2) 2_664 2_664 ?
C6 Cs2 S9 88.3(2) 2_664 2_664 ?
C6 Cs2 S28 148.6(2) 2_664 . ?
S6 Cs2 S1 73.77(8) 2_664 1_554 ?
S6 Cs2 S4 140.17(8) 2_664 2_664 ?
S6 Cs2 S5 84.41(9) 2_664 2_664 ?
S6 Cs2 S5 74.75(9) 2_664 . ?
S6 Cs2 C5 76.15(18) 2_664 2_664 ?
S6 Cs2 S9 65.65(9) 2_664 2_664 ?
S6 Cs2 S28 135.52(9) 2_664 . ?
S9 Cs2 S4 139.44(7) 2_664 2_664 ?
S9 Cs2 S5 130.54(7) 2_664 2_664 ?
S9 Cs2 C5 138.43(17) 2_664 2_664 ?
S28 Cs2 S4 77.76(7) . 2_664 ?
S28 Cs2 S5 72.18(8) . 2_664 ?
S28 Cs2 S5 147.61(8) . . ?
S28 Cs2 C5 93.73(19) . 2_664 ?
S28 Cs2 S9 101.94(8) . 2_664 ?
C2 S2 Cs6 112.5(4) . 4_545 ?
C2 S2 Cs9 78.4(4) . 2_665 ?
C2 S2 Cs13 78.2(4) . 4_545 ?
C2 S2 Cs14 85.1(4) . 3_465 ?
Cs9 S2 Cs6 86.20(7) 2_665 4_545 ?
Cs9 S2 Cs13 151.18(9) 2_665 4_545 ?
Cs9 S2 Cs14 97.88(8) 2_665 3_465 ?
Cs13 S2 Cs6 87.42(7) 4_545 4_545 ?
Cs13 S2 Cs14 96.64(8) 4_545 3_465 ?
Cs14 S2 Cs6 162.42(8) 3_465 4_545 ?
U4 O2 Cs7 166.2(4) . . ?
C2 N2 U1 154.5(9) . . ?
S2 C2 Cs9 75.0(4) . 2_665 ?
S2 C2 Cs13 75.2(4) . 4_545 ?
S2 C2 Cs14 69.7(4) . 3_465 ?
N2 C2 S2 177.8(11) . . ?
N2 C2 Cs9 106.5(9) . 2_665 ?
N2 C2 Cs13 103.7(8) . 4_545 ?
N2 C2 Cs14 108.5(8) . 3_465 ?
Cs9 C2 Cs13 145.9(3) 2_665 4_545 ?
Cs9 C2 Cs14 93.1(2) 2_665 3_465 ?
Cs13 C2 Cs14 92.0(2) 4_545 3_465 ?
S1 Cs3 N16 58.62(16) 2_664 . ?
S1 Cs3 S27 143.60(7) 2_664 . ?
S4 Cs3 S1 121.01(7) 2_664 2_664 ?
S4 Cs3 S5 84.87(7) 2_664 . ?
S4 Cs3 S11 82.17(7) 2_664 . ?
S4 Cs3 N16 113.70(17) 2_664 . ?
S4 Cs3 S16 73.36(7) 2_664 . ?
S4 Cs3 S27 84.01(8) 2_664 . ?
C4 Cs3 S1 94.96(19) 2_664 2_664 ?
C4 Cs3 S4 26.94(19) 2_664 2_664 ?
C4 Cs3 S5 66.46(18) 2_664 . ?
C4 Cs3 S6A 161.6(2) 2_664 . ?
C4 Cs3 C11 126.4(3) 2_664 . ?
C4 Cs3 S11 106.12(19) 2_664 . ?
C4 Cs3 N16 107.8(2) 2_664 . ?
C4 Cs3 S16 63.57(17) 2_664 . ?
C4 Cs3 S27 103.21(19) 2_664 . ?
S5 Cs3 S1 68.54(7) . 2_664 ?
S5 Cs3 S11 158.11(7) . . ?
S5 Cs3 N16 126.32(16) . . ?
S5 Cs3 S16 106.55(7) . . ?
S5 Cs3 S27 90.09(7) . . ?
S6 Cs3 S1 73.86(10) . 2_664 ?
S6 Cs3 S4 159.82(9) . 2_664 ?
S6 Cs3 C4 155.47(19) . 2_664 ?
S6 Cs3 S5 89.03(9) . . ?
S6 Cs3 C11 78.1(2) . . ?
S6 Cs3 S11 97.13(10) . . ?
S6 Cs3 C16 102.5(2) . . ?
S6 Cs3 N16 85.33(17) . . ?
S6 Cs3 S16 126.80(9) . . ?
S6 Cs3 S27 76.77(10) . . ?
S6A Cs3 S5 98.5(2) . . ?
S6A Cs3 C11 68.3(3) . . ?
S6A Cs3 S11 83.8(2) . . ?
S6A Cs3 N16 89.6(2) . . ?
S6A Cs3 S16 133.65(19) . . ?
S6A Cs3 S27 64.8(2) . . ?
C11 Cs3 S1 109.8(2) . 2_664 ?
C11 Cs3 S4 106.3(2) . 2_664 ?
C11 Cs3 S5 166.8(2) . . ?
C11 Cs3 S11 26.3(2) . . ?
C11 Cs3 N16 56.0(2) . . ?
C11 Cs3 S16 83.7(2) . . ?
C11 Cs3 S27 84.3(2) . . ?
S11 Cs3 S1 133.35(7) . 2_664 ?
S11 Cs3 N16 75.28(16) . . ?
S11 Cs3 S16 86.52(7) . . ?
S11 Cs3 S27 71.11(7) . . ?
C16 Cs3 S1 59.85(18) . 2_664 ?
C16 Cs3 S4 97.2(2) . 2_664 ?
C16 Cs3 C4 89.8(3) . 2_664 ?
C16 Cs3 S5 120.49(19) . . ?
C16 Cs3 S6A 107.5(3) . . ?
C16 Cs3 C11 65.9(3) . . ?
C16 Cs3 S11 78.75(19) . . ?
C16 Cs3 N16 18.0(2) . . ?
C16 Cs3 S16 26.2(2) . . ?
C16 Cs3 S27 149.41(19) . . ?
N16 Cs3 S27 139.24(17) . . ?
S16 Cs3 S1 66.20(7) . 2_664 ?
S16 Cs3 N16 44.24(17) . . ?
S16 Cs3 S27 150.19(7) . . ?
C3 S3 Cs4 71.0(4) . 2_664 ?
C3 S3 Cs6 104.3(4) . 4_545 ?
C3 S3 Cs7 106.3(4) . 2_665 ?
C3 S3 Cs13 66.3(4) . 4_545 ?
Cs4 S3 Cs6 155.93(10) 2_664 4_545 ?
Cs4 S3 Cs7 84.79(7) 2_664 2_665 ?
Cs4 S3 Cs13 111.47(8) 2_664 4_545 ?
Cs6 S3 Cs7 73.73(6) 4_545 2_665 ?
Cs6 S3 Cs13 86.56(7) 4_545 4_545 ?
Cs7 S3 Cs13 156.79(10) 2_665 4_545 ?
S3 C3 Cs4 82.4(4) . 2_664 ?
S3 C3 Cs13 87.5(4) . 4_545 ?
N3 C3 S3 177.4(11) . . ?
N3 C3 Cs4 96.8(8) . 2_664 ?
N3 C3 Cs13 91.0(7) . 4_545 ?
Cs13 C3 Cs4 124.2(3) 4_545 2_664 ?
H3A O3 H3B 102.7 . . ?
U4 O3 H3A 111.2 . . ?
U4 O3 H3B 110.9 . . ?
N17 U3 Cs1 153.7(2) . 3_565 ?
N17 U3 N20 136.7(3) . . ?
N17 U3 N21 151.7(3) . . ?
N17 U3 N24 68.6(3) . . ?
N18 U3 Cs1 118.3(3) . 3_565 ?
N18 U3 N17 77.8(4) . . ?
N18 U3 N19 73.6(4) . . ?
N18 U3 N20 71.9(4) . . ?
N18 U3 N21 110.7(4) . . ?
N18 U3 N22 137.6(4) . . ?
N18 U3 N24 76.4(4) . . ?
N19 U3 Cs1 118.2(2) . 3_565 ?
N19 U3 N17 85.4(3) . . ?
N19 U3 N20 113.8(4) . . ?
N19 U3 N21 72.1(3) . . ?
N19 U3 N24 143.7(4) . . ?
N20 U3 Cs1 47.2(3) . 3_565 ?
N20 U3 N21 70.1(3) . . ?
N20 U3 N24 74.7(3) . . ?
N21 U3 Cs1 46.4(2) . 3_565 ?
N22 U3 Cs1 42.2(2) . 3_565 ?
N22 U3 N17 111.6(3) . . ?
N22 U3 N19 145.6(4) . . ?
N22 U3 N20 74.8(4) . . ?
N22 U3 N21 80.9(3) . . ?
N22 U3 N24 70.0(3) . . ?
N23 U3 Cs1 94.0(3) . 3_565 ?
N23 U3 N17 77.7(4) . . ?
N23 U3 N18 145.3(4) . . ?
N23 U3 N19 80.4(4) . . ?
N23 U3 N20 141.2(4) . . ?
N23 U3 N21 81.7(3) . . ?
N23 U3 N22 74.8(4) . . ?
N23 U3 N24 116.0(4) . . ?
N24 U3 Cs1 93.8(2) . 3_565 ?
N24 U3 N21 139.0(3) . . ?
U1 N3 Cs4 116.8(3) . 2_664 ?
U1 N3 Cs13 116.1(3) . 4_545 ?
C3 N3 U1 170.3(9) . . ?
C3 N3 Cs4 65.2(7) . 2_664 ?
C3 N3 Cs13 70.1(7) . 4_545 ?
Cs13 N3 Cs4 110.0(2) 4_545 2_664 ?
U1 N4 Cs2 118.9(3) . 2_665 ?
C4 N4 U1 157.4(9) . . ?
C4 N4 Cs2 74.0(7) . 2_665 ?
O1 U4 O2 179.2(3) . . ?
O1 U4 O3 92.1(4) . . ?
O1 U4 N25 89.1(4) . . ?
O1 U4 N26 89.6(4) . . ?
O1 U4 N27 91.2(4) . . ?
O1 U4 N28 89.0(3) . . ?
O2 U4 O3 88.2(3) . . ?
O2 U4 N25 90.4(3) . . ?
O2 U4 N26 89.7(4) . . ?
O2 U4 N27 89.0(4) . . ?
O2 U4 N28 91.9(3) . . ?
O3 U4 N28 67.9(3) . . ?
N25 U4 O3 69.6(3) . . ?
N25 U4 N26 75.2(3) . . ?
N25 U4 N28 137.4(4) . . ?
N26 U4 O3 144.7(3) . . ?
N26 U4 N28 147.4(4) . . ?
N27 U4 O3 140.7(3) . . ?
N27 U4 N25 149.7(3) . . ?
N27 U4 N26 74.5(4) . . ?
N27 U4 N28 72.9(4) . . ?
Cs2 S4 Cs7 171.04(9) 2_665 2_665 ?
Cs3 S4 Cs2 95.49(8) 2_665 2_665 ?
Cs3 S4 Cs4 150.65(9) 2_665 2_664 ?
Cs3 S4 Cs7 86.16(7) 2_665 2_665 ?
Cs4 S4 Cs2 89.88(7) 2_664 2_665 ?
Cs4 S4 Cs7 84.48(7) 2_664 2_665 ?
C4 S4 Cs2 62.3(4) . 2_665 ?
C4 S4 Cs3 75.2(4) . 2_665 ?
C4 S4 Cs4 82.0(4) . 2_664 ?
C4 S4 Cs7 109.9(4) . 2_665 ?
S3 Cs4 C4 77.88(16) 2_665 2_665 ?
S3 Cs4 S5 131.93(7) 2_665 2_665 ?
S3 Cs4 H5B 139.5 2_665 . ?
S3 Cs4 S9 68.10(7) 2_665 . ?
S3 Cs4 S10 71.29(7) 2_665 . ?
S3 Cs4 C10 61.37(19) 2_665 . ?
C3 Cs4 S3 26.6(2) 2_665 2_665 ?
C3 Cs4 S4 76.46(19) 2_665 2_665 ?
C3 Cs4 C4 60.3(2) 2_665 2_665 ?
C3 Cs4 S5 106.4(2) 2_665 2_665 ?
C3 Cs4 C5 80.6(3) 2_665 2_665 ?
C3 Cs4 H5B 165.9 2_665 . ?
C3 Cs4 S6A 134.7(3) 2_665 . ?
C3 Cs4 S9 60.62(19) 2_665 . ?
C3 Cs4 S10 96.4(2) 2_665 . ?
C3 Cs4 C10 87.9(3) 2_665 . ?
S4 Cs4 S3 84.38(7) 2_665 2_665 ?
S4 Cs4 C4 25.92(18) 2_665 2_665 ?
S4 Cs4 S5 93.98(7) 2_665 2_665 ?
S4 Cs4 C5 86.7(2) 2_665 2_665 ?
S4 Cs4 H5B 103.6 2_665 . ?
S4 Cs4 S6A 148.0(2) 2_665 . ?
S4 Cs4 S9 131.02(7) 2_665 . ?
S4 Cs4 S10 86.86(7) 2_665 . ?
S4 Cs4 C10 108.3(2) 2_665 . ?
C4 Cs4 H5B 124.5 2_665 . ?
C4 Cs4 S9 106.21(18) 2_665 . ?
C4 Cs4 C10 123.7(2) 2_665 . ?
S5 Cs4 C4 80.30(17) 2_665 2_665 ?
S5 Cs4 H5B 87.7 2_665 . ?
S5 Cs4 S9 77.88(7) 2_665 . ?
S5 Cs4 C10 156.0(2) 2_665 . ?
C5 Cs4 S3 106.5(2) 2_665 2_665 ?
C5 Cs4 C4 65.4(3) 2_665 2_665 ?
C5 Cs4 S5 25.9(2) 2_665 2_665 ?
C5 Cs4 H5B 113.5 2_665 . ?
C5 Cs4 S9 65.10(19) 2_665 . ?
C5 Cs4 S10 173.4(2) 2_665 . ?
C5 Cs4 C10 158.4(3) 2_665 . ?
O5 Cs4 S3 142.19(19) . 2_665 ?
O5 Cs4 C3 161.8(3) . 2_665 ?
O5 Cs4 S4 89.34(19) . 2_665 ?
O5 Cs4 C4 110.0(3) . 2_665 ?
O5 Cs4 S5 85.63(19) . 2_665 ?
O5 Cs4 C5 110.4(3) . 2_665 ?
O5 Cs4 H5B 14.6 . . ?
O5 Cs4 S6 71.5(2) . . ?
O5 Cs4 S6A 58.7(3) . . ?
O5 Cs4 S9 136.79(19) . . ?
O5 Cs4 S10 71.16(19) . . ?
O5 Cs4 C10 85.8(3) . . ?
S6 Cs4 S3 116.15(8) . 2_665 ?
S6 Cs4 C3 124.0(2) . 2_665 ?
S6 Cs4 S4 158.90(9) . 2_665 ?
S6 Cs4 C4 156.30(18) . 2_665 ?
S6 Cs4 S5 76.20(9) . 2_665 ?
S6 Cs4 C5 91.6(2) . 2_665 ?
S6 Cs4 H5B 58.0 . . ?
S6 Cs4 S9 65.85(10) . . ?
S6 Cs4 S10 94.97(9) . . ?
S6 Cs4 C10 79.8(2) . . ?
S6A Cs4 H5B 44.4 . . ?
S6A Cs4 S9 79.9(3) . . ?
S6A Cs4 S10 83.0(2) . . ?
S6A Cs4 C10 72.3(3) . . ?
S9 Cs4 H5B 123.8 . . ?
S9 Cs4 C10 93.4(2) . . ?
S10 Cs4 C4 108.01(18) . 2_665 ?
S10 Cs4 S5 156.77(7) . 2_665 ?
S10 Cs4 H5B 69.6 . . ?
S10 Cs4 S9 118.52(7) . . ?
S10 Cs4 C10 25.61(19) . . ?
C10 Cs4 H5B 78.6 . . ?
Cs2 C4 Cs3 104.6(3) 2_665 2_665 ?
Cs2 C4 Cs4 94.5(3) 2_665 2_664 ?
Cs3 C4 Cs4 144.8(3) 2_665 2_664 ?
N4 C4 Cs2 86.1(7) . 2_665 ?
N4 C4 Cs3 103.0(8) . 2_665 ?
N4 C4 S4 177.9(10) . . ?
N4 C4 Cs4 107.7(8) . 2_664 ?
S4 C4 Cs2 91.9(4) . 2_665 ?
S4 C4 Cs3 77.9(4) . 2_665 ?
S4 C4 Cs4 72.1(4) . 2_664 ?
Cs2 O4 H4A 110.0 . . ?
Cs2 O4 H4B 113.2 . . ?
H4A O4 H4B 104.3 . . ?
C5 N5 U1 158.4(10) . . ?
O6 Cs5 S7 74.1(2) . . ?
O6 Cs5 S11 127.2(3) . . ?
O6 Cs5 S26 110.2(2) . . ?
O6 Cs5 C26 134.9(3) . . ?
O6 Cs5 C27 153.1(3) . . ?
O6 Cs5 S27 128.0(2) . . ?
S7 Cs5 H7B 80.8 . . ?
S7 Cs5 Cs9 103.10(6) . 3_465 ?
O7 Cs5 S7 75.2(3) . . ?
O7 Cs5 H7B 14.3 . . ?
O7 Cs5 Cs9 162.7(3) . 3_465 ?
O7 Cs5 S11 82.0(3) . . ?
O7 Cs5 S15 146.3(3) . 3_465 ?
O7 Cs5 S19 65.2(3) . 2_675 ?
O7 Cs5 S21 118.6(3) . 2_675 ?
O7 Cs5 S26 134.5(3) . . ?
O7 Cs5 C26 138.2(3) . . ?
O7 Cs5 C27 100.1(3) . . ?
O7 Cs5 S27 79.7(3) . . ?
Cs9 Cs5 H7B 174.3 3_465 . ?
S11 Cs5 S7 132.74(7) . . ?
S11 Cs5 H7B 69.3 . . ?
S11 Cs5 Cs9 110.00(5) . 3_465 ?
S11 Cs5 S19 69.26(8) . 2_675 ?
S11 Cs5 S21 136.60(7) . 2_675 ?
S11 Cs5 S26 70.49(7) . . ?
S11 Cs5 C26 58.16(19) . . ?
S11 Cs5 C27 60.1(2) . . ?
S11 Cs5 S27 71.26(8) . . ?
S15 Cs5 S7 77.17(9) 3_465 . ?
S15 Cs5 H7B 140.5 3_465 . ?
S15 Cs5 Cs9 45.13(6) 3_465 3_465 ?
S15 Cs5 S11 103.49(7) 3_465 . ?
S15 Cs5 S19 148.10(8) 3_465 2_675 ?
S15 Cs5 S21 80.39(8) 3_465 2_675 ?
S15 Cs5 S26 76.91(7) 3_465 . ?
S15 Cs5 C26 63.77(19) 3_465 . ?
S15 Cs5 C27 57.8(2) 3_465 . ?
S15 Cs5 S27 71.09(8) 3_465 . ?
S19 Cs5 S7 131.32(9) 2_675 . ?
S19 Cs5 H7B 67.9 2_675 . ?
S19 Cs5 Cs9 106.47(5) 2_675 3_465 ?
S19 Cs5 S21 84.80(7) 2_675 2_675 ?
S21 Cs5 S7 90.55(7) 2_675 . ?
S21 Cs5 H7B 132.4 2_675 . ?
S21 Cs5 Cs9 44.16(5) 2_675 3_465 ?
S26 Cs5 S7 148.93(8) . . ?
S26 Cs5 H7B 130.3 . . ?
S26 Cs5 Cs9 45.89(5) . 3_465 ?
S26 Cs5 S19 71.38(7) . 2_675 ?
S26 Cs5 S21 68.44(7) . 2_675 ?
S26 Cs5 C26 24.6(2) . . ?
C26 Cs5 S7 140.65(19) . . ?
C26 Cs5 H7B 127.2 . . ?
C26 Cs5 Cs9 51.84(19) . 3_465 ?
C26 Cs5 S19 87.66(19) . 2_675 ?
C26 Cs5 S21 87.6(2) . 2_675 ?
C27 Cs5 S7 83.8(2) . . ?
C27 Cs5 H7B 87.7 . . ?
C27 Cs5 Cs9 96.8(2) . 3_465 ?
C27 Cs5 S19 128.9(2) . 2_675 ?
C27 Cs5 S21 138.0(2) . 2_675 ?
C27 Cs5 S26 96.6(2) . . ?
C27 Cs5 C26 72.0(3) . . ?
S27 Cs5 S7 64.33(8) . . ?
S27 Cs5 H7B 69.9 . . ?
S27 Cs5 Cs9 115.49(6) . 3_465 ?
S27 Cs5 S19 129.74(8) . 2_675 ?
S27 Cs5 S21 145.17(8) . 2_675 ?
S27 Cs5 S26 121.54(8) . . ?
S27 Cs5 C26 97.0(2) . . ?
S27 Cs5 C27 25.1(2) . . ?
Cs2 S5 Cs2 169.74(9) . 2_665 ?
Cs3 S5 Cs2 84.33(7) . 2_665 ?
Cs3 S5 Cs2 94.65(8) . . ?
Cs3 S5 Cs4 164.81(10) . 2_664 ?
Cs4 S5 Cs2 87.29(8) 2_664 2_665 ?
Cs4 S5 Cs2 91.34(7) 2_664 . ?
C5 S5 Cs2 92.1(4) . . ?
C5 S5 Cs2 77.7(4) . 2_665 ?
C5 S5 Cs3 90.3(4) . . ?
C5 S5 Cs4 75.5(4) . 2_664 ?
Cs4 C5 Cs2 87.9(2) 2_664 2_665 ?
N5 C5 Cs2 101.9(9) . 2_665 ?
N5 C5 Cs4 99.1(8) . 2_664 ?
N5 C5 S5 177.7(11) . . ?
S5 C5 Cs2 77.6(4) . 2_665 ?
S5 C5 Cs4 78.6(4) . 2_664 ?
Cs4 O5 H5A 121.2 . . ?
Cs4 O5 H5B 101.6 . . ?
H5A O5 H5B 107.0 . . ?
U1 N6 Cs2 106.7(3) . 2_665 ?
C6 N6 U1 164.0(10) . . ?
C6 N6 Cs2 67.7(8) . 2_665 ?
O1 Cs6 S2 60.70(15) . 4_554 ?
O1 Cs6 S3 118.37(17) . 4_554 ?
O1 Cs6 Cs7 170.84(17) . 3_465 ?
O1 Cs6 Cs9 83.83(16) . 3_465 ?
O1 Cs6 Cs10 72.10(16) . 3_464 ?
O1 Cs6 S13 134.62(16) . 3_465 ?
O1 Cs6 S14 60.46(18) . 3_464 ?
O1 Cs6 S15 67.18(18) . 3_465 ?
O1 Cs6 S16 128.86(16) . 3_465 ?
O1 Cs6 S22 66.32(16) . 3_465 ?
O1 Cs6 S24 119.42(17) . 3_465 ?
S2 Cs6 Cs7 117.57(4) 4_554 3_465 ?
S2 Cs6 Cs9 44.96(5) 4_554 3_465 ?
S2 Cs6 Cs10 121.37(5) 4_554 3_464 ?
S2 Cs6 S14 78.30(7) 4_554 3_464 ?
S3 Cs6 S2 80.97(7) 4_554 4_554 ?
S3 Cs6 Cs7 53.21(5) 4_554 3_465 ?
S3 Cs6 Cs9 102.09(5) 4_554 3_465 ?
S3 Cs6 Cs10 93.75(5) 4_554 3_464 ?
S3 Cs6 S13 103.77(7) 4_554 3_465 ?
S3 Cs6 S14 66.12(7) 4_554 3_464 ?
S3 Cs6 S15 148.38(7) 4_554 3_465 ?
Cs7 Cs6 Cs9 101.023(18) 3_465 3_465 ?
Cs7 Cs6 Cs10 103.488(19) 3_465 3_464 ?
Cs10 Cs6 Cs9 155.45(2) 3_464 3_465 ?
S13 Cs6 S2 148.19(7) 3_465 4_554 ?
S13 Cs6 Cs7 52.05(5) 3_465 3_465 ?
S13 Cs6 Cs9 104.05(5) 3_465 3_465 ?
S13 Cs6 Cs10 90.01(5) 3_465 3_464 ?
S13 Cs6 S14 132.76(7) 3_465 3_464 ?
S13 Cs6 S15 86.10(7) 3_465 3_465 ?
S14 Cs6 Cs7 110.55(5) 3_464 3_465 ?
S14 Cs6 Cs9 123.10(5) 3_464 3_465 ?
S14 Cs6 Cs10 47.78(5) 3_464 3_464 ?
S15 Cs6 S2 75.65(7) 3_465 4_554 ?
S15 Cs6 Cs7 121.74(5) 3_465 3_465 ?
S15 Cs6 Cs9 46.33(5) 3_465 3_465 ?
S15 Cs6 Cs10 116.53(5) 3_465 3_464 ?
S15 Cs6 S14 127.62(7) 3_465 3_464 ?
S16 Cs6 S2 70.87(7) 3_465 4_554 ?
S16 Cs6 S3 65.59(7) 3_465 4_554 ?
S16 Cs6 Cs7 53.65(5) 3_465 3_465 ?
S16 Cs6 Cs9 48.74(5) 3_465 3_465 ?
S16 Cs6 Cs10 155.21(5) 3_465 3_464 ?
S16 Cs6 S13 82.39(7) 3_465 3_465 ?
S16 Cs6 S14 125.59(7) 3_465 3_464 ?
S16 Cs6 S15 86.59(7) 3_465 3_465 ?
S16 Cs6 S22 140.51(8) 3_465 3_465 ?
S16 Cs6 S24 104.20(7) 3_465 3_465 ?
S22 Cs6 S2 122.81(7) 3_465 4_554 ?
S22 Cs6 S3 146.46(8) 3_465 4_554 ?
S22 Cs6 Cs7 118.11(5) 3_465 3_465 ?
S22 Cs6 Cs9 111.44(6) 3_465 3_465 ?
S22 Cs6 Cs10 54.57(6) 3_465 3_464 ?
S22 Cs6 S13 69.32(7) 3_465 3_465 ?
S22 Cs6 S14 93.88(8) 3_465 3_464 ?
S22 Cs6 S15 65.16(8) 3_465 3_465 ?
S24 Cs6 S2 131.57(7) 3_465 4_554 ?
S24 Cs6 S3 55.59(6) 3_465 4_554 ?
S24 Cs6 Cs7 54.02(5) 3_465 3_465 ?
S24 Cs6 Cs9 152.68(5) 3_465 3_465 ?
S24 Cs6 Cs10 51.14(5) 3_465 3_464 ?
S24 Cs6 S13 70.84(7) 3_465 3_465 ?
S24 Cs6 S14 65.93(7) 3_465 3_464 ?
S24 Cs6 S15 152.60(7) 3_465 3_465 ?
S24 Cs6 S22 92.22(7) 3_465 3_465 ?
N6 C6 Cs2 94.7(8) . 2_665 ?
N6 C6 S6 171.0(12) . . ?
N6 C6 S6A 156.8(13) . . ?
S6 C6 Cs2 76.5(5) . 2_665 ?
Cs3 S6 Cs2 91.78(11) . 2_665 ?
Cs3 S6 Cs4 162.33(12) . . ?
Cs4 S6 Cs2 97.07(12) . 2_665 ?
C6 S6 Cs2 76.5(5) . 2_665 ?
C6 S6 Cs3 100.4(5) . . ?
C6 S6 Cs4 96.5(5) . . ?
Cs3 S6A Cs4 145.8(5) . . ?
C6 S6A Cs3 95.7(7) . . ?
C6 S6A Cs4 90.5(7) . . ?
Cs5 O6 H6A 115.3 . . ?
Cs5 O6 H6B 108.9 . . ?
H6A O6 H6B 105.9 . . ?
C7 S7 Cs5 117.5(4) . . ?
C7 S7 Cs10 91.1(4) . 3_465 ?
C7 S7 Cs11 80.3(4) . 3_465 ?
Cs10 S7 Cs5 142.08(11) 3_465 . ?
Cs10 S7 Cs11 111.99(11) 3_465 3_465 ?
Cs11 S7 Cs5 97.78(9) 3_465 . ?
C7 N7 U1 163.2(10) . . ?
O2 Cs7 Cs3 78.39(15) . . ?
O2 Cs7 S3 116.92(17) . 2_664 ?
O2 Cs7 S4 54.53(14) . 2_664 ?
O2 Cs7 Cs4 70.04(16) . 1_554 ?
O2 Cs7 Cs6 169.01(15) . 3_565 ?
O2 Cs7 S10 63.39(18) . 1_554 ?
O2 Cs7 S11 67.61(18) . . ?
O2 Cs7 S13 136.58(16) . . ?
O2 Cs7 S16 121.91(15) . . ?
O2 Cs7 S17 70.60(14) . . ?
O2 Cs7 S24 127.89(17) . . ?
S3 Cs7 Cs3 100.16(5) 2_664 . ?
S3 Cs7 S4 80.39(7) 2_664 2_664 ?
S3 Cs7 Cs4 47.08(5) 2_664 1_554 ?
S3 Cs7 Cs6 53.05(5) 2_664 3_565 ?
S3 Cs7 S10 69.88(7) 2_664 1_554 ?
S3 Cs7 S11 146.63(7) 2_664 . ?
S3 Cs7 S16 64.68(7) 2_664 . ?
S3 Cs7 S24 54.94(6) 2_664 . ?
S4 Cs7 Cs3 44.72(5) 2_664 . ?
S4 Cs7 Cs4 45.78(5) 2_664 1_554 ?
S4 Cs7 Cs6 115.88(5) 2_664 3_565 ?
S4 Cs7 S11 77.07(7) 2_664 . ?
Cs4 Cs7 Cs3 87.151(16) 1_554 . ?
Cs6 Cs7 Cs3 98.175(18) 3_565 . ?
Cs6 Cs7 Cs4 99.509(18) 3_565 1_554 ?
S10 Cs7 Cs3 127.07(5) 1_554 . ?
S10 Cs7 S4 82.62(7) 1_554 2_664 ?
S10 Cs7 Cs4 47.12(5) 1_554 1_554 ?
S10 Cs7 Cs6 112.34(5) 1_554 3_565 ?
S10 Cs7 S11 130.02(7) 1_554 . ?
S10 Cs7 S24 66.77(7) 1_554 . ?
S11 Cs7 Cs3 46.85(5) . . ?
S11 Cs7 Cs4 121.78(5) . 1_554 ?
S11 Cs7 Cs6 117.63(5) . 3_565 ?
S13 Cs7 Cs3 102.57(5) . . ?
S13 Cs7 S3 105.73(7) . 2_664 ?
S13 Cs7 S4 146.88(7) . 2_664 ?
S13 Cs7 Cs4 152.72(5) . 1_554 ?
S13 Cs7 Cs6 54.23(5) . 3_565 ?
S13 Cs7 S10 130.34(7) . 1_554 ?
S13 Cs7 S11 81.56(7) . . ?
S13 Cs7 S16 82.70(7) . . ?
S13 Cs7 S17 73.37(7) . . ?
S13 Cs7 S24 71.20(7) . . ?
S16 Cs7 Cs3 47.55(5) . . ?
S16 Cs7 S4 70.44(7) . 2_664 ?
S16 Cs7 Cs4 85.58(5) . 1_554 ?
S16 Cs7 Cs6 51.92(5) . 3_565 ?
S16 Cs7 S10 129.95(7) . 1_554 ?
S16 Cs7 S11 84.62(7) . . ?
S16 Cs7 S24 101.17(7) . . ?
S17 Cs7 Cs3 123.17(5) . . ?
S17 Cs7 S3 136.16(7) . 2_664 ?
S17 Cs7 S4 124.78(6) . 2_664 ?
S17 Cs7 Cs4 122.47(5) . 1_554 ?
S17 Cs7 Cs6 119.33(5) . 3_565 ?
S17 Cs7 S10 78.07(7) . 1_554 ?
S17 Cs7 S11 77.20(7) . . ?
S17 Cs7 S16 151.68(7) . . ?
S17 Cs7 S24 85.47(7) . . ?
S24 Cs7 Cs3 148.56(5) . . ?
S24 Cs7 S4 131.76(7) . 2_664 ?
S24 Cs7 Cs4 87.14(5) . 1_554 ?
S24 Cs7 Cs6 52.53(5) . 3_565 ?
S24 Cs7 S11 151.00(7) . . ?
S7 C7 Cs11 74.7(4) . 3_465 ?
N7 C7 S7 179.1(12) . . ?
N7 C7 Cs11 105.4(8) . 3_465 ?
Cs5 O7 H7A 123.6 . . ?
Cs5 O7 H7B 116.8 . . ?
H7A O7 H7B 94.0 . . ?
C8 S8 Cs1 89.8(5) . . ?
C8 S8 Cs11 85.6(4) . 3_465 ?
C8 S8 Cs13 75.6(4) . 4_545 ?
Cs11 S8 Cs1 111.48(11) 3_465 . ?
Cs13 S8 Cs1 83.65(8) 4_545 . ?
Cs13 S8 Cs11 156.00(12) 4_545 3_465 ?
C8 N8 U1 150.2(10) . . ?
S8 C8 Cs11 69.3(4) . 3_465 ?
S8 C8 Cs13 77.7(5) . 4_545 ?
N8 C8 S8 179.0(12) . . ?
N8 C8 Cs11 111.7(9) . 3_465 ?
N8 C8 Cs13 101.3(8) . 4_545 ?
Cs13 C8 Cs11 143.8(4) 4_545 3_465 ?
S10 Cs8 C10 25.41(19) . . ?
S10 Cs8 S17 78.25(7) . 1_556 ?
S10 Cs8 C19 91.63(18) . 2_675 ?
S10 Cs8 S24 66.56(7) . 1_556 ?
S10 Cs8 N24 105.32(17) . 1_556 ?
S10 Cs8 S25 83.20(7) . 1_556 ?
C10 Cs8 S24 56.37(19) . 1_556 ?
C10 Cs8 N24 99.3(2) . 1_556 ?
C10 Cs8 S25 103.13(19) . 1_556 ?
S17 Cs8 C10 100.03(19) 1_556 . ?
S17 Cs8 S24 83.64(7) 1_556 1_556 ?
S17 Cs8 N24 73.68(16) 1_556 1_556 ?
S17 Cs8 S25 68.99(7) 1_556 1_556 ?
C17 Cs8 S10 99.35(18) 1_556 . ?
C17 Cs8 C10 115.9(3) 1_556 . ?
C17 Cs8 S17 25.96(18) 1_556 1_556 ?
C17 Cs8 C19 148.4(2) 1_556 2_675 ?
C17 Cs8 S19 158.69(19) 1_556 2_675 ?
C17 Cs8 S24 78.37(18) 1_556 1_556 ?
C17 Cs8 N24 53.0(2) 1_556 1_556 ?
C17 Cs8 S25 86.29(18) 1_556 1_556 ?
C18 Cs8 S10 165.0(2) 1_556 . ?
C18 Cs8 C10 143.8(3) 1_556 . ?
C18 Cs8 S17 102.5(2) 1_556 1_556 ?
C18 Cs8 C17 78.2(3) 1_556 1_556 ?
C18 Cs8 S18 26.6(2) 1_556 1_556 ?
C18 Cs8 C19 98.1(3) 1_556 2_675 ?
C18 Cs8 S19 118.2(2) 1_556 2_675 ?
C18 Cs8 S24 98.5(2) 1_556 1_556 ?
C18 Cs8 C24 76.4(3) 1_556 1_556 ?
C18 Cs8 N24 61.2(3) 1_556 1_556 ?
C18 Cs8 S25 111.2(2) 1_556 1_556 ?
S18 Cs8 S10 159.11(9) 1_556 . ?
S18 Cs8 C10 136.8(2) 1_556 . ?
S18 Cs8 S17 122.30(9) 1_556 1_556 ?
S18 Cs8 C17 101.44(19) 1_556 1_556 ?
S18 Cs8 C19 71.50(18) 1_556 2_675 ?
S18 Cs8 S19 92.32(9) 1_556 2_675 ?
S18 Cs8 S24 115.93(8) 1_556 1_556 ?
S18 Cs8 C24 98.6(2) 1_556 1_556 ?
S18 Cs8 N24 85.84(17) 1_556 1_556 ?
S18 Cs8 S25 100.06(9) 1_556 1_556 ?
C19 Cs8 C10 85.7(3) 2_675 . ?
C19 Cs8 S17 134.25(19) 2_675 1_556 ?
C19 Cs8 S24 132.91(18) 2_675 1_556 ?
C19 Cs8 N24 150.6(2) 2_675 1_556 ?
C19 Cs8 S25 65.53(19) 2_675 1_556 ?
S19 Cs8 S10 68.39(7) 2_675 . ?
S19 Cs8 C10 59.86(19) 2_675 . ?
S19 Cs8 S17 133.27(8) 2_675 1_556 ?
S19 Cs8 C19 25.88(17) 2_675 2_675 ?
S19 Cs8 S24 110.22(7) 2_675 1_556 ?
S19 Cs8 N24 145.46(17) 2_675 1_556 ?
S19 Cs8 S25 75.25(8) 2_675 1_556 ?
S24 Cs8 N24 42.93(16) 1_556 1_556 ?
S24 Cs8 S25 142.90(7) 1_556 1_556 ?
C24 Cs8 S10 89.3(2) 1_556 . ?
C24 Cs8 C10 81.6(3) 1_556 . ?
C24 Cs8 S17 76.92(19) 1_556 1_556 ?
C24 Cs8 C17 62.1(2) 1_556 1_556 ?
C24 Cs8 C19 148.2(3) 1_556 2_675 ?
C24 Cs8 S19 132.10(19) 1_556 2_675 ?
C24 Cs8 S24 25.25(19) 1_556 1_556 ?
C24 Cs8 N24 17.7(2) 1_556 1_556 ?
C24 Cs8 S25 145.90(19) 1_556 1_556 ?
N24 Cs8 S25 139.05(17) 1_556 1_556 ?
Cs1 S9 Cs2 76.12(6) 2_665 2_665 ?
Cs1 S9 Cs4 164.47(10) 2_665 . ?
Cs1 S9 Cs13 83.15(7) 2_665 3_566 ?
Cs2 S9 Cs4 89.71(7) 2_665 . ?
Cs2 S9 Cs13 156.56(10) 2_665 3_566 ?
C9 S9 Cs1 105.7(4) . 2_665 ?
C9 S9 Cs2 103.6(4) . 2_665 ?
C9 S9 Cs4 83.5(4) . . ?
C9 S9 Cs13 92.4(4) . 3_566 ?
Cs13 S9 Cs4 109.32(8) 3_566 . ?
S9 C9 Cs4 72.0(4) . . ?
N9 C9 Cs4 106.8(8) . . ?
N9 C9 S9 178.6(12) . . ?
C9 N9 U2 164.5(9) . . ?
S1 Cs9 C1 24.76(18) 2_664 2_664 ?
S1 Cs9 C2 93.80(18) 2_664 2_664 ?
S1 Cs9 S15 135.49(7) 2_664 . ?
S1 Cs9 N16 60.71(16) 2_664 . ?
S1 Cs9 S16 66.47(7) 2_664 . ?
S1 Cs9 S21 91.70(8) 2_664 4_645 ?
S1 Cs9 S26 143.06(7) 2_664 3_565 ?
S2 Cs9 S1 119.18(7) 2_664 2_664 ?
S2 Cs9 C1 95.25(18) 2_664 2_664 ?
S2 Cs9 C2 26.58(18) 2_664 2_664 ?
S2 Cs9 S15 79.95(7) 2_664 . ?
S2 Cs9 C15 103.2(2) 2_664 . ?
S2 Cs9 N16 111.67(17) 2_664 . ?
S2 Cs9 S16 71.57(7) 2_664 . ?
S2 Cs9 S20 75.66(8) 2_664 4_645 ?
S2 Cs9 S21 147.05(8) 2_664 4_645 ?
S2 Cs9 S26 73.26(7) 2_664 3_565 ?
C2 Cs9 C1 69.3(2) 2_664 2_664 ?
C2 Cs9 S15 104.23(19) 2_664 . ?
C2 Cs9 N16 107.7(2) 2_664 . ?
C2 Cs9 S16 63.32(17) 2_664 . ?
C2 Cs9 S26 88.65(17) 2_664 3_565 ?
S15 Cs9 C1 143.69(18) . 2_664 ?
S15 Cs9 S16 85.76(7) . . ?
S15 Cs9 S26 78.66(7) . 3_565 ?
C15 Cs9 S1 112.3(2) . 2_664 ?
C15 Cs9 C1 128.9(3) . 2_664 ?
C15 Cs9 C2 123.8(3) . 2_664 ?
C15 Cs9 S15 26.0(2) . . ?
C15 Cs9 N16 55.3(2) . . ?
C15 Cs9 S16 82.34(19) . . ?
C15 Cs9 S20 171.93(19) . 4_645 ?
C15 Cs9 S21 72.1(2) . 4_645 ?
C15 Cs9 S26 96.36(19) . 3_565 ?
C16 Cs9 S1 61.43(19) . 2_664 ?
C16 Cs9 C1 66.2(3) . 2_664 ?
C16 Cs9 S2 94.6(2) . 2_664 ?
C16 Cs9 C2 89.1(3) . 2_664 ?
C16 Cs9 S15 78.29(19) . . ?
C16 Cs9 C15 65.1(3) . . ?
C16 Cs9 N16 18.7(3) . . ?
C16 Cs9 S16 25.8(2) . . ?
C16 Cs9 S20 122.8(2) . 4_645 ?
C16 Cs9 S21 111.3(2) . 4_645 ?
C16 Cs9 S26 155.52(19) . 3_565 ?
N16 Cs9 C1 73.5(2) . 2_664 ?
N16 Cs9 S15 75.02(16) . . ?
N16 Cs9 S16 44.42(17) . . ?
N16 Cs9 S26 151.67(17) . 3_565 ?
S16 Cs9 C1 58.97(17) . 2_664 ?
S20 Cs9 S1 74.73(8) 4_645 2_664 ?
S20 Cs9 C1 59.12(18) 4_645 2_664 ?
S20 Cs9 C2 57.81(18) 4_645 2_664 ?
S20 Cs9 S15 148.61(8) 4_645 . ?
S20 Cs9 N16 132.63(17) 4_645 . ?
S20 Cs9 S16 104.60(7) 4_645 . ?
S20 Cs9 S21 104.44(8) 4_645 4_645 ?
S20 Cs9 S26 75.62(8) 4_645 3_565 ?
S21 Cs9 C1 113.32(18) 4_645 2_664 ?
S21 Cs9 C2 158.93(18) 4_645 2_664 ?
S21 Cs9 S15 85.69(8) 4_645 . ?
S21 Cs9 N16 92.69(18) 4_645 . ?
S21 Cs9 S16 136.94(7) 4_645 . ?
S21 Cs9 S26 74.92(8) 4_645 3_565 ?
S26 Cs9 C1 134.73(18) 3_565 2_664 ?
S26 Cs9 S16 143.46(7) 3_565 . ?
Cs4 S10 Cs7 84.62(7) . 1_556 ?
Cs4 S10 Cs8 160.51(10) . . ?
Cs8 S10 Cs7 89.19(7) . 1_556 ?
C10 S10 Cs4 81.8(4) . . ?
C10 S10 Cs7 111.2(4) . 1_556 ?
C10 S10 Cs8 83.2(4) . . ?
C10 N10 U2 172.5(10) . . ?
Cs4 C10 Cs8 141.8(4) . . ?
S10 C10 Cs4 72.5(4) . . ?
S10 C10 Cs8 71.4(4) . . ?
N10 C10 Cs4 107.4(9) . . ?
N10 C10 Cs8 109.1(9) . . ?
N10 C10 S10 178.4(12) . . ?
S7 Cs10 S12 82.6(2) 3_565 . ?
S7 Cs10 N20 130.22(18) 3_565 1_556 ?
S7 Cs10 S20 89.00(8) 3_565 1_556 ?
S7 Cs10 S24 112.12(8) 3_565 1_556 ?
S7 Cs10 N24 143.84(18) 3_565 1_556 ?
S7 Cs10 S28 86.83(9) 3_565 3_566 ?
S7 Cs10 C28 91.0(2) 3_565 3_566 ?
S12 Cs10 N20 65.9(2) . 1_556 ?
S12 Cs10 S20 64.70(15) . 1_556 ?
S12 Cs10 S24 66.2(2) . 1_556 ?
S12 Cs10 N24 63.5(3) . 1_556 ?
S12 Cs10 C28 158.7(3) . 3_566 ?
S12A Cs10 S14 106.31(18) . . ?
S12A Cs10 C28 149.0(4) . 3_566 ?
S14 Cs10 S7 66.92(8) . 3_565 ?
S14 Cs10 S12 107.20(11) . . ?
S14 Cs10 N20 156.98(17) . 1_556 ?
S14 Cs10 S20 155.74(8) . 1_556 ?
S14 Cs10 S24 67.67(7) . 1_556 ?
S14 Cs10 N24 109.75(18) . 1_556 ?
S14 Cs10 S28 109.86(7) . 3_566 ?
S14 Cs10 C28 88.57(19) . 3_566 ?
N20 Cs10 S24 89.95(17) 1_556 1_556 ?
N20 Cs10 C28 104.6(3) 1_556 3_566 ?
S20 Cs10 N20 43.47(17) 1_556 1_556 ?
S20 Cs10 S24 122.68(8) 1_556 1_556 ?
S20 Cs10 C28 95.1(2) 1_556 3_566 ?
C20 Cs10 S7 113.5(2) 1_556 3_565 ?
C20 Cs10 S12 63.3(2) 1_556 . ?
C20 Cs10 S14 169.80(19) 1_556 . ?
C20 Cs10 N20 17.7(2) 1_556 1_556 ?
C20 Cs10 S20 25.7(2) 1_556 1_556 ?
C20 Cs10 S24 103.72(19) 1_556 1_556 ?
C20 Cs10 N24 63.4(3) 1_556 1_556 ?
C20 Cs10 S28 80.24(19) 1_556 3_566 ?
C20 Cs10 C28 101.6(3) 1_556 3_566 ?
S24 Cs10 C28 134.5(2) 1_556 3_566 ?
C24 Cs10 S7 132.5(2) 1_556 3_565 ?
C24 Cs10 S12 62.8(3) 1_556 . ?
C24 Cs10 S12A 75.4(4) 1_556 . ?
C24 Cs10 S14 92.1(2) 1_556 . ?
C24 Cs10 N20 65.0(3) 1_556 1_556 ?
C24 Cs10 S20 102.8(2) 1_556 1_556 ?
C24 Cs10 C20 80.3(3) 1_556 1_556 ?
C24 Cs10 S24 25.6(2) 1_556 1_556 ?
C24 Cs10 N24 18.3(3) 1_556 1_556 ?
C24 Cs10 S28 140.5(2) 1_556 3_566 ?
C24 Cs10 C28 132.3(3) 1_556 3_566 ?
N24 Cs10 N20 47.2(2) 1_556 1_556 ?
N24 Cs10 S20 87.66(18) 1_556 1_556 ?
N24 Cs10 S24 43.97(17) 1_556 1_556 ?
N24 Cs10 C28 125.2(3) 1_556 3_566 ?
S28 Cs10 S12 133.41(18) 3_566 . ?
S28 Cs10 N20 88.27(17) 3_566 1_556 ?
S28 Cs10 S20 69.89(8) 3_566 1_556 ?
S28 Cs10 S24 156.06(8) 3_566 1_556 ?
S28 Cs10 N24 125.21(17) 3_566 1_556 ?
S28 Cs10 C28 25.47(19) 3_566 3_566 ?
Cs3 C11 Cs12 146.2(4) . . ?
N11 C11 Cs3 95.9(8) . . ?
N11 C11 S11 177.5(11) . . ?
N11 C11 Cs12 112.2(8) . . ?
S11 C11 Cs3 82.1(4) . . ?
S11 C11 Cs12 70.2(4) . . ?
S7 Cs11 C7 24.97(18) 3_565 3_565 ?
S7 Cs11 C8 91.7(2) 3_565 3_565 ?
S7 Cs11 C12 71.3(2) 3_565 . ?
S7 Cs11 S22 121.92(8) 3_565 . ?
S7 Cs11 S23 124.81(8) 3_565 . ?
C7 Cs11 C8 67.0(3) 3_565 3_565 ?
C7 Cs11 S22 116.00(19) 3_565 . ?
S8 Cs11 S7 115.10(8) 3_565 3_565 ?
S8 Cs11 C7 90.15(19) 3_565 3_565 ?
S8 Cs11 C8 25.13(19) 3_565 3_565 ?
S8 Cs11 C12 114.4(2) 3_565 . ?
S8 Cs11 N12 129.21(17) 3_565 . ?
S8 Cs11 N15 175.78(19) 3_565 . ?
S8 Cs11 S22 73.49(9) 3_565 . ?
S8 Cs11 S23 66.81(9) 3_565 . ?
C8 Cs11 S22 77.2(2) 3_565 . ?
C12 Cs11 C7 81.5(3) . 3_565 ?
C12 Cs11 C8 117.4(3) . 3_565 ?
C12 Cs11 S22 161.5(2) . . ?
C12 Cs11 S23 60.9(2) . . ?
N12 Cs11 S7 75.16(18) . 3_565 ?
N12 Cs11 C7 91.4(3) . 3_565 ?
N12 Cs11 C8 135.0(2) . 3_565 ?
N12 Cs11 C12 17.5(2) . . ?
N12 Cs11 S22 146.02(17) . . ?
N12 Cs11 S23 67.68(17) . . ?
N13 Cs11 S7 109.79(18) . 3_565 ?
N13 Cs11 C7 132.8(2) . 3_565 ?
N13 Cs11 S8 130.11(17) . 3_565 ?
N13 Cs11 C8 155.1(3) . 3_565 ?
N13 Cs11 C12 61.4(3) . . ?
N13 Cs11 N12 46.1(2) . . ?
N13 Cs11 N15 49.4(2) . . ?
N13 Cs11 S22 100.47(19) . . ?
N13 Cs11 S23 70.39(18) . . ?
C13 Cs11 S7 127.6(2) . 3_565 ?
C13 Cs11 C7 151.6(3) . 3_565 ?
C13 Cs11 S8 115.74(19) . 3_565 ?
C13 Cs11 C8 140.3(3) . 3_565 ?
C13 Cs11 C12 77.3(3) . . ?
C13 Cs11 N12 63.7(3) . . ?
C13 Cs11 N13 19.0(3) . . ?
C13 Cs11 N15 62.6(3) . . ?
C13 Cs11 S22 84.2(2) . . ?
C13 Cs11 S23 67.49(18) . . ?
N15 Cs11 S7 67.48(18) . 3_565 ?
N15 Cs11 C7 92.3(3) . 3_565 ?
N15 Cs11 C8 155.6(3) . 3_565 ?
N15 Cs11 C12 69.4(3) . . ?
N15 Cs11 N12 54.2(2) . . ?
N15 Cs11 S22 102.34(18) . . ?
N15 Cs11 S23 114.85(18) . . ?
C15 Cs11 S7 70.6(2) . 3_565 ?
C15 Cs11 C7 93.3(3) . 3_565 ?
C15 Cs11 S8 157.4(2) . 3_565 ?
C15 Cs11 C8 143.0(3) . 3_565 ?
C15 Cs11 C12 88.2(3) . . ?
C15 Cs11 N12 73.1(3) . . ?
C15 Cs11 N13 59.8(3) . . ?
C15 Cs11 C13 67.5(3) . . ?
C15 Cs11 N15 19.0(3) . . ?
C15 Cs11 S22 85.0(2) . . ?
C15 Cs11 S23 129.7(2) . . ?
S23 Cs11 C7 117.34(18) . 3_565 ?
S23 Cs11 C8 87.2(2) . 3_565 ?
S23 Cs11 S22 111.55(8) . . ?
U2 N11 Cs3 115.1(3) . . ?
C11 N11 U2 145.3(9) . . ?
C11 N11 Cs3 66.3(7) . . ?
Cs3 S11 Cs5 103.27(8) . . ?
Cs3 S11 Cs7 84.01(7) . . ?
Cs3 S11 Cs12 149.61(9) . . ?
Cs5 S11 Cs7 155.95(9) . . ?
Cs5 S11 Cs12 96.63(7) . . ?
C11 S11 Cs3 71.5(4) . . ?
C11 S11 Cs5 92.1(4) . . ?
C11 S11 Cs7 112.0(4) . . ?
C11 S11 Cs12 85.1(4) . . ?
Cs12 S11 Cs7 87.09(7) . . ?
S11 Cs12 S13 81.21(7) . . ?
S11 Cs12 S17 77.52(7) . . ?
S11 Cs12 C17 98.94(18) . . ?
S11 Cs12 C23 142.3(2) . . ?
S11 Cs12 S26 72.29(7) . . ?
S13 Cs12 C23 62.3(2) . . ?
C13 Cs12 S11 71.85(18) . . ?
C13 Cs12 S13 25.7(2) . . ?
C13 Cs12 S17 92.6(2) . . ?
C13 Cs12 C17 86.3(3) . . ?
C13 Cs12 S18 127.2(2) . 2_675 ?
C13 Cs12 C19 118.8(3) . 2_675 ?
C13 Cs12 S19 97.9(2) . 2_675 ?
C13 Cs12 C23 71.0(3) . . ?
C13 Cs12 S23 69.37(19) . . ?
C13 Cs12 S26 143.70(19) . . ?
S17 Cs12 S13 70.93(7) . . ?
S17 Cs12 C23 97.8(2) . . ?
C17 Cs12 S13 60.83(17) . . ?
C17 Cs12 S17 25.47(17) . . ?
C17 Cs12 C23 72.4(3) . . ?
C18 Cs12 S11 138.2(2) 2_675 . ?
C18 Cs12 S13 128.3(2) 2_675 . ?
C18 Cs12 C13 147.5(3) 2_675 . ?
C18 Cs12 S17 85.2(2) 2_675 . ?
C18 Cs12 C17 77.9(3) 2_675 . ?
C18 Cs12 S18 26.1(2) 2_675 2_675 ?
C18 Cs12 C19 77.5(3) 2_675 2_675 ?
C18 Cs12 S19 103.2(2) 2_675 2_675 ?
C18 Cs12 C23 77.2(3) 2_675 . ?
C18 Cs12 S23 84.7(2) 2_675 . ?
C18 Cs12 S26 66.44(19) 2_675 . ?
S18 Cs12 S11 137.22(8) 2_675 . ?
S18 Cs12 S13 103.87(8) 2_675 . ?
S18 Cs12 S17 64.97(7) 2_675 . ?
S18 Cs12 C17 52.52(17) 2_675 . ?
S18 Cs12 S19 129.39(8) 2_675 2_675 ?
S18 Cs12 C23 66.2(2) 2_675 . ?
S18 Cs12 S26 78.17(8) 2_675 . ?
C19 Cs12 S11 94.35(18) 2_675 . ?
C19 Cs12 S13 143.62(19) 2_675 . ?
C19 Cs12 S17 143.60(19) 2_675 . ?
C19 Cs12 C17 154.3(2) 2_675 . ?
C19 Cs12 S18 103.58(18) 2_675 2_675 ?
C19 Cs12 S19 26.08(18) 2_675 2_675 ?
C19 Cs12 C23 109.1(3) 2_675 . ?
C19 Cs12 S26 69.48(19) 2_675 . ?
S19 Cs12 S11 72.23(7) 2_675 . ?
S19 Cs12 S13 123.61(8) 2_675 . ?
S19 Cs12 S17 142.82(8) 2_675 . ?
S19 Cs12 C17 168.21(18) 2_675 . ?
S19 Cs12 C23 119.4(2) 2_675 . ?
S19 Cs12 S26 76.29(8) 2_675 . ?
S23 Cs12 S11 136.46(9) . . ?
S23 Cs12 S13 72.42(9) . . ?
S23 Cs12 S17 122.82(8) . . ?
S23 Cs12 C17 97.60(18) . . ?
S23 Cs12 S18 83.53(9) . 2_675 ?
S23 Cs12 C19 87.51(19) . 2_675 ?
S23 Cs12 S19 94.19(9) . 2_675 ?
S23 Cs12 C23 25.3(2) . . ?
S23 Cs12 S26 145.90(9) . . ?
S26 Cs12 S13 139.90(7) . . ?
S26 Cs12 S17 74.27(7) . . ?
S26 Cs12 C17 93.75(18) . . ?
S26 Cs12 C23 143.2(2) . . ?
N12 C12 Cs11 80.3(9) . . ?
N12 C12 S12 171.5(13) . . ?
N12 C12 S12A 160.8(14) . . ?
S12 C12 Cs11 107.9(7) . . ?
S12A C12 Cs11 82.0(8) . . ?
U2 N12 Cs11 102.2(3) . . ?
C12 N12 U2 170.5(11) . . ?
C12 N12 Cs11 82.2(9) . . ?
Cs10 S12 Cs8 110.9(3) . . ?
Cs10 S12 Cs14 119.7(3) . . ?
C12 S12 Cs8 87.8(7) . . ?
C12 S12 Cs10 95.3(6) . . ?
C12 S12 Cs14 126.9(6) . . ?
Cs14 S12 Cs8 111.5(2) . . ?
Cs10 S12A Cs11 111.0(5) . . ?
Cs10 S12A Cs14 126.8(3) . . ?
C12 S12A Cs10 100.3(7) . . ?
C12 S12A Cs11 72.8(8) . . ?
C12 S12A Cs14 132.0(8) . . ?
Cs14 S12A Cs11 95.4(4) . . ?
S2 Cs13 C2 26.56(18) 4_554 4_554 ?
S2 Cs13 S3 83.53(7) 4_554 4_554 ?
S2 Cs13 N3 73.58(16) 4_554 4_554 ?
S2 Cs13 S9 133.81(7) 4_554 3_464 ?
S2 Cs13 C14 107.90(19) 4_554 3_464 ?
S2 Cs13 S25 77.11(7) 4_554 . ?
C2 Cs13 S3 79.63(17) 4_554 4_554 ?
C2 Cs13 N3 52.7(2) 4_554 4_554 ?
C2 Cs13 S9 109.71(17) 4_554 3_464 ?
C2 Cs13 C14 125.0(3) 4_554 3_464 ?
C2 Cs13 S25 90.03(17) 4_554 . ?
S3 Cs13 S25 154.26(7) 4_554 . ?
C3 Cs13 S2 76.4(2) 4_554 4_554 ?
C3 Cs13 C2 62.3(3) 4_554 4_554 ?
C3 Cs13 S3 26.2(2) 4_554 4_554 ?
C3 Cs13 N3 18.9(2) 4_554 4_554 ?
C3 Cs13 S8 110.1(2) 4_554 4_554 ?
C3 Cs13 C8 83.4(3) 4_554 4_554 ?
C3 Cs13 S9 61.8(2) 4_554 3_464 ?
C3 Cs13 S14 94.2(2) 4_554 3_464 ?
C3 Cs13 C14 85.3(3) 4_554 3_464 ?
C3 Cs13 S21 134.2(2) 4_554 2_674 ?
C3 Cs13 S25 152.2(2) 4_554 . ?
N3 Cs13 S3 45.11(15) 4_554 4_554 ?
N3 Cs13 S9 60.45(16) 4_554 3_464 ?
N3 Cs13 C14 104.0(2) 4_554 3_464 ?
N3 Cs13 S25 139.73(16) 4_554 . ?
S8 Cs13 S2 93.99(9) 4_554 4_554 ?
S8 Cs13 C2 79.06(19) 4_554 4_554 ?
S8 Cs13 S3 135.45(8) 4_554 4_554 ?
S8 Cs13 N3 91.43(16) 4_554 4_554 ?
S8 Cs13 S9 83.40(9) 4_554 3_464 ?
S8 Cs13 C14 156.0(2) 4_554 3_464 ?
S8 Cs13 S21 88.82(8) 4_554 2_674 ?
S8 Cs13 S25 63.59(8) 4_554 . ?
C8 Cs13 S2 89.0(2) 4_554 4_554 ?
C8 Cs13 C2 66.1(3) 4_554 4_554 ?
C8 Cs13 S3 108.8(2) 4_554 4_554 ?
C8 Cs13 N3 64.9(2) 4_554 4_554 ?
C8 Cs13 S8 26.7(2) 4_554 4_554 ?
C8 Cs13 S9 68.5(2) 4_554 3_464 ?
C8 Cs13 S14 175.0(2) 4_554 3_464 ?
C8 Cs13 C14 156.8(3) 4_554 3_464 ?
C8 Cs13 S21 107.3(2) 4_554 2_674 ?
C8 Cs13 S25 87.8(2) 4_554 . ?
S9 Cs13 S3 67.87(7) 3_464 4_554 ?
S9 Cs13 C14 88.26(19) 3_464 3_464 ?
S9 Cs13 S25 137.78(7) 3_464 . ?
S14 Cs13 S2 86.18(7) 3_464 4_554 ?
S14 Cs13 C2 108.94(18) 3_464 4_554 ?
S14 Cs13 S3 69.41(7) 3_464 4_554 ?
S14 Cs13 N3 112.40(16) 3_464 4_554 ?
S14 Cs13 S8 155.05(8) 3_464 4_554 ?
S14 Cs13 S9 114.19(7) 3_464 3_464 ?
S14 Cs13 C14 26.24(18) 3_464 3_464 ?
S14 Cs13 S21 77.52(8) 3_464 2_674 ?
S14 Cs13 S25 92.30(7) 3_464 . ?
C14 Cs13 S3 59.28(18) 3_464 4_554 ?
C14 Cs13 S25 110.96(18) 3_464 . ?
S21 Cs13 S2 145.61(8) 2_674 4_554 ?
S21 Cs13 C2 162.81(18) 2_674 4_554 ?
S21 Cs13 S3 117.43(7) 2_674 4_554 ?
S21 Cs13 N3 140.68(16) 2_674 4_554 ?
S21 Cs13 S9 80.57(8) 2_674 3_464 ?
S21 Cs13 C14 67.53(19) 2_674 3_464 ?
S21 Cs13 S25 73.57(8) 2_674 . ?
U2 N13 Cs11 105.3(3) . . ?
C13 N13 U2 164.4(9) . . ?
C13 N13 Cs11 79.5(8) . . ?
Cs6 S13 Cs11 91.63(7) 3_565 . ?
Cs6 S13 Cs12 158.03(9) 3_565 . ?
Cs7 S13 Cs6 73.72(6) . 3_565 ?
Cs7 S13 Cs11 153.04(9) . . ?
Cs7 S13 Cs12 88.37(7) . . ?
Cs12 S13 Cs11 99.40(7) . . ?
C13 S13 Cs6 99.7(4) . 3_565 ?
C13 S13 Cs7 99.9(4) . . ?
C13 S13 Cs11 59.6(4) . . ?
C13 S13 Cs12 70.4(4) . . ?
Cs11 C13 Cs12 114.7(3) . . ?
N13 C13 Cs11 81.4(8) . . ?
N13 C13 Cs12 96.0(8) . . ?
N13 C13 S13 177.9(11) . . ?
S13 C13 Cs11 96.7(5) . . ?
S13 C13 Cs12 83.9(4) . . ?
Cs10 S14 Cs6 79.24(7) . 3_566 ?
Cs13 S14 Cs6 86.49(7) 3_566 3_566 ?
Cs13 S14 Cs10 163.61(11) 3_566 . ?
C14 S14 Cs6 110.9(4) . 3_566 ?
C14 S14 Cs10 94.2(4) . . ?
C14 S14 Cs13 83.3(4) . 3_566 ?
S2 Cs14 C2 25.20(17) 3_565 3_565 ?
S2 Cs14 S12 129.72(18) 3_565 . ?
S2 Cs14 S12A 121.5(3) 3_565 . ?
S2 Cs14 S17 102.00(6) 3_565 2_675 ?
S2 Cs14 S18 146.92(9) 3_565 1_556 ?
S2 Cs14 S20 70.34(7) 3_565 1_556 ?
S2 Cs14 S25 77.53(8) 3_565 2_675 ?
S2 Cs14 C25 62.7(2) 3_565 2_675 ?
S2 Cs14 S26 70.71(7) 3_565 2_675 ?
S2 Cs14 C26 58.26(19) 3_565 2_675 ?
C2 Cs14 S20 52.80(18) 3_565 1_556 ?
C2 Cs14 C26 78.5(2) 3_565 2_675 ?
S12 Cs14 C2 106.7(2) . 3_565 ?
S12 Cs14 S20 60.86(15) . 1_556 ?
S12 Cs14 S26 101.43(14) . 2_675 ?
S12 Cs14 C26 126.1(2) . 2_675 ?
S17 Cs14 C2 127.17(17) 2_675 3_565 ?
S17 Cs14 S12 123.5(2) 2_675 . ?
S17 Cs14 S20 141.94(8) 2_675 1_556 ?
S17 Cs14 S25 69.09(7) 2_675 2_675 ?
S17 Cs14 S26 72.55(7) 2_675 2_675 ?
S17 Cs14 C26 59.87(19) 2_675 2_675 ?
S18 Cs14 C2 151.38(19) 1_556 3_565 ?
S18 Cs14 S12 59.5(2) 1_556 . ?
S18 Cs14 S12A 71.3(3) 1_556 . ?
S18 Cs14 S17 64.70(8) 1_556 2_675 ?
S18 Cs14 S20 100.83(8) 1_556 1_556 ?
S18 Cs14 S25 120.01(8) 1_556 2_675 ?
S18 Cs14 C25 120.62(19) 1_556 2_675 ?
S18 Cs14 S26 76.32(8) 1_556 2_675 ?
S18 Cs14 C26 90.11(19) 1_556 2_675 ?
S23 Cs14 S2 135.72(9) . 3_565 ?
S23 Cs14 C2 121.34(19) . 3_565 ?
S23 Cs14 S12 63.87(13) . . ?
S23 Cs14 S12A 62.1(2) . . ?
S23 Cs14 S17 96.61(9) . 2_675 ?
S23 Cs14 S18 77.26(9) . 1_556 ?
S23 Cs14 S20 115.04(9) . 1_556 ?
S23 Cs14 S25 72.24(8) . 2_675 ?
S23 Cs14 C25 96.4(2) . 2_675 ?
S23 Cs14 S26 153.56(8) . 2_675 ?
S23 Cs14 C26 156.4(2) . 2_675 ?
S25 Cs14 C2 87.81(19) 2_675 3_565 ?
S25 Cs14 S12 135.11(13) 2_675 . ?
S25 Cs14 S20 138.75(8) 2_675 1_556 ?
S25 Cs14 S26 122.72(7) 2_675 2_675 ?
S25 Cs14 C26 98.1(2) 2_675 2_675 ?
C25 Cs14 C2 81.2(3) 2_675 3_565 ?
C25 Cs14 S12 160.2(2) 2_675 . ?
C25 Cs14 S12A 154.1(3) 2_675 . ?
C25 Cs14 S17 57.46(18) 2_675 2_675 ?
C25 Cs14 S20 132.8(2) 2_675 1_556 ?
C25 Cs14 S25 25.3(2) 2_675 2_675 ?
C25 Cs14 S26 97.5(2) 2_675 2_675 ?
C25 Cs14 C26 72.8(3) 2_675 2_675 ?
S26 Cs14 C2 83.03(18) 2_675 3_565 ?
S26 Cs14 S20 69.76(7) 2_675 1_556 ?
S26 Cs14 C26 24.7(2) 2_675 2_675 ?
C26 Cs14 S20 86.6(2) 2_675 1_556 ?
C14 N14 U2 170.6(10) . . ?
S14 C14 Cs13 70.5(4) . 3_566 ?
N14 C14 Cs13 109.2(8) . 3_566 ?
N14 C14 S14 178.7(12) . . ?
Cs5 S15 Cs6 157.77(10) 3_565 3_565 ?
Cs5 S15 Cs9 90.43(8) 3_565 . ?
Cs5 S15 Cs11 103.62(9) 3_565 . ?
Cs6 S15 Cs11 94.42(8) 3_565 . ?
Cs9 S15 Cs6 85.49(7) . 3_565 ?
Cs9 S15 Cs11 135.70(9) . . ?
C15 S15 Cs5 91.2(4) . 3_565 ?
C15 S15 Cs6 108.6(4) . 3_565 ?
C15 S15 Cs9 74.2(4) . . ?
C15 S15 Cs11 63.8(4) . . ?
U2 N15 Cs11 103.5(4) . . ?
C15 N15 U2 154.0(10) . . ?
C15 N15 Cs11 73.2(8) . . ?
Cs11 C15 Cs9 163.0(4) . . ?
S15 C15 Cs9 79.8(4) . . ?
S15 C15 Cs11 91.5(4) . . ?
N15 C15 Cs9 100.6(8) . . ?
N15 C15 Cs11 87.9(8) . . ?
N15 C15 S15 178.9(12) . . ?
Cs9 C16 Cs3 123.5(3) . . ?
N16 C16 Cs3 94.0(8) . . ?
N16 C16 Cs9 90.1(8) . . ?
N16 C16 S16 177.2(11) . . ?
S16 C16 Cs3 84.3(4) . . ?
S16 C16 Cs9 89.0(4) . . ?
U2 N16 Cs3 116.6(3) . . ?
U2 N16 Cs9 119.0(3) . . ?
Cs9 N16 Cs3 111.4(3) . . ?
C16 N16 U2 162.0(9) . . ?
C16 N16 Cs3 68.0(7) . . ?
C16 N16 Cs9 71.3(7) . . ?
Cs3 S16 Cs9 109.05(8) . . ?
Cs6 S16 Cs3 154.03(9) 3_565 . ?
Cs6 S16 Cs7 74.44(6) 3_565 . ?
Cs6 S16 Cs9 85.33(7) 3_565 . ?
Cs7 S16 Cs3 84.93(7) . . ?
Cs7 S16 Cs9 154.35(9) . . ?
C16 S16 Cs3 69.4(4) . . ?
C16 S16 Cs6 99.3(4) . 3_565 ?
C16 S16 Cs7 102.1(4) . . ?
C16 S16 Cs9 65.2(4) . . ?
C17 N17 U3 164.5(8) . . ?
Cs7 S17 Cs8 88.62(7) . 1_554 ?
Cs7 S17 Cs12 88.36(7) . . ?
Cs7 S17 Cs14 154.96(8) . 2_674 ?
Cs8 S17 Cs12 147.62(8) 1_554 . ?
Cs8 S17 Cs14 102.92(8) 1_554 2_674 ?
Cs12 S17 Cs14 93.08(7) . 2_674 ?
C17 S17 Cs7 105.2(4) . . ?
C17 S17 Cs8 73.2(4) . 1_554 ?
C17 S17 Cs12 76.5(4) . . ?
C17 S17 Cs14 99.5(4) . 2_674 ?
Cs8 C17 Cs12 155.9(3) 1_554 . ?
N17 C17 Cs8 98.0(8) . 1_554 ?
N17 C17 Cs12 103.3(9) . . ?
N17 C17 S17 178.6(12) . . ?
S17 C17 Cs8 80.8(4) . 1_554 ?
S17 C17 Cs12 78.0(4) . . ?
Cs8 C18 Cs12 127.3(3) 1_554 2_674 ?
N18 C18 Cs8 99.7(8) . 1_554 ?
N18 C18 Cs12 98.0(9) . 2_674 ?
N18 C18 S18 176.4(13) . . ?
S18 C18 Cs8 79.2(4) . 1_554 ?
S18 C18 Cs12 80.1(4) . 2_674 ?
U3 N18 Cs8 110.9(3) . 1_554 ?
U3 N18 Cs12 123.3(4) . 2_674 ?
Cs8 N18 Cs12 108.8(3) 1_554 2_674 ?
C18 N18 U3 172.0(10) . . ?
C18 N18 Cs8 62.8(7) . 1_554 ?
C18 N18 Cs12 64.6(8) . 2_674 ?
Cs8 S18 Cs12 122.22(13) 1_554 2_674 ?
Cs8 S18 Cs14 130.71(13) 1_554 1_554 ?
Cs12 S18 Cs14 97.62(9) 2_674 1_554 ?
C18 S18 Cs8 74.1(4) . 1_554 ?
C18 S18 Cs12 73.8(4) . 2_674 ?
C18 S18 Cs14 92.9(5) . 1_554 ?
Cs12 C19 Cs8 126.1(3) 2_674 2_674 ?
S19 C19 Cs8 74.9(4) . 2_674 ?
S19 C19 Cs12 78.4(5) . 2_674 ?
N19 C19 Cs8 105.6(9) . 2_674 ?
N19 C19 Cs12 99.5(9) . 2_674 ?
N19 C19 S19 177.5(12) . . ?
Cs8 S19 Cs5 138.90(12) 2_674 2_674 ?
Cs8 S19 Cs12 126.80(11) 2_674 2_674 ?
Cs12 S19 Cs5 93.79(9) 2_674 2_674 ?
C19 S19 Cs5 109.1(4) . 2_674 ?
C19 S19 Cs8 79.3(4) . 2_674 ?
C19 S19 Cs12 75.5(5) . 2_674 ?
C19 N19 U3 161.7(9) . . ?
Cs1 N20 Cs10 83.5(2) 3_565 1_554 ?
U3 N20 Cs1 101.8(3) . 3_565 ?
U3 N20 Cs10 114.6(3) . 1_554 ?
C20 N20 Cs1 85.5(8) . 3_565 ?
C20 N20 U3 172.0(10) . . ?
C20 N20 Cs10 69.0(7) . 1_554 ?
Cs9 S20 Cs10 147.79(12) 4_654 1_554 ?
Cs9 S20 Cs14 91.81(8) 4_654 1_554 ?
Cs10 S20 Cs14 114.54(9) 1_554 1_554 ?
C20 S20 Cs9 91.8(4) . 4_654 ?
C20 S20 Cs10 69.4(4) . 1_554 ?
C20 S20 Cs14 93.6(4) . 1_554 ?
Cs10 C20 Cs1 85.7(3) 1_554 3_565 ?
N20 C20 Cs1 76.0(8) . 3_565 ?
N20 C20 Cs10 93.2(8) . 1_554 ?
N20 C20 S20 178.0(12) . . ?
S20 C20 Cs1 103.2(5) . 3_565 ?
S20 C20 Cs10 84.8(4) . 1_554 ?
Cs5 S21 Cs1 150.03(9) 2_674 3_565 ?
Cs9 S21 Cs1 76.58(7) 4_654 3_565 ?
Cs9 S21 Cs5 84.80(7) 4_654 2_674 ?
Cs13 S21 Cs1 78.69(7) 2_675 3_565 ?
Cs13 S21 Cs5 128.19(11) 2_675 2_674 ?
Cs13 S21 Cs9 141.77(12) 2_675 4_654 ?
C21 S21 Cs1 58.3(4) . 3_565 ?
C21 S21 Cs5 102.9(4) . 2_674 ?
C21 S21 Cs9 99.2(5) . 4_654 ?
C21 S21 Cs13 91.9(5) . 2_675 ?
S21 C21 Cs1 98.0(5) . 3_565 ?
N21 C21 Cs1 79.7(7) . 3_565 ?
N21 C21 S21 177.7(11) . . ?
U3 N21 Cs1 102.4(3) . 3_565 ?
C21 N21 Cs1 81.2(8) . 3_565 ?
C21 N21 U3 163.2(10) . . ?
Cs1 C22 Cs11 113.7(3) 3_565 . ?
S22 C22 Cs1 97.1(5) . 3_565 ?
S22 C22 Cs11 77.1(4) . . ?
N22 C22 Cs1 78.6(7) . 3_565 ?
N22 C22 Cs11 106.5(9) . . ?
N22 C22 S22 175.2(11) . . ?
Cs1 S22 Cs10 75.85(7) 3_565 1_554 ?
Cs6 S22 Cs1 149.98(11) 3_565 3_565 ?
Cs6 S22 Cs10 76.77(7) 3_565 1_554 ?
Cs6 S22 Cs11 96.14(8) 3_565 . ?
Cs11 S22 Cs1 102.56(8) . 3_565 ?
Cs11 S22 Cs10 152.68(10) . 1_554 ?
C22 S22 Cs1 58.4(4) . 3_565 ?
C22 S22 Cs6 103.7(4) . 3_565 ?
C22 S22 Cs10 77.8(4) . 1_554 ?
C22 S22 Cs11 78.4(4) . . ?
U3 N22 Cs1 108.1(3) . 3_565 ?
C22 N22 Cs1 81.1(7) . 3_565 ?
C22 N22 U3 161.1(9) . . ?
S23 C23 Cs12 69.3(5) . . ?
N23 C23 Cs12 109.1(9) . . ?
N23 C23 S23 178.2(13) . . ?
Cs12 S23 Cs11 108.40(10) . . ?
Cs12 S23 Cs14 147.71(14) . . ?
Cs14 S23 Cs11 99.64(10) . . ?
C23 S23 Cs11 92.5(5) . . ?
C23 S23 Cs12 85.4(5) . . ?
C23 S23 Cs14 109.5(5) . . ?
C23 N23 U3 163.5(10) . . ?
Cs6 S24 Cs7 73.45(6) 3_565 . ?
Cs6 S24 Cs8 153.12(10) 3_565 1_554 ?
Cs6 S24 Cs10 79.75(6) 3_565 1_554 ?
Cs7 S24 Cs8 86.01(7) . 1_554 ?
Cs7 S24 Cs10 148.23(10) . 1_554 ?
Cs10 S24 Cs8 112.85(8) 1_554 1_554 ?
C24 S24 Cs6 96.6(4) . 3_565 ?
C24 S24 Cs7 99.8(4) . . ?
C24 S24 Cs8 69.5(4) . 1_554 ?
C24 S24 Cs10 66.4(4) . 1_554 ?
Cs10 C24 Cs8 127.6(3) 1_554 1_554 ?
S24 C24 Cs8 85.2(5) . 1_554 ?
S24 C24 Cs10 88.0(4) . 1_554 ?
N24 C24 Cs8 93.3(8) . 1_554 ?
N24 C24 Cs10 92.7(8) . 1_554 ?
N24 C24 S24 178.5(12) . . ?
U3 N24 Cs8 109.9(3) . 1_554 ?
U3 N24 Cs10 116.5(4) . 1_554 ?
Cs10 N24 Cs8 114.0(3) 1_554 1_554 ?
C24 N24 U3 173.6(10) . . ?
C24 N24 Cs8 69.0(8) . 1_554 ?
C24 N24 Cs10 69.0(8) . 1_554 ?
Cs8 S25 Cs13 167.55(10) 1_554 . ?
Cs14 S25 Cs8 100.11(8) 2_674 1_554 ?
Cs14 S25 Cs13 88.88(8) 2_674 . ?
C25 S25 Cs8 91.9(4) . 1_554 ?
C25 S25 Cs13 82.0(4) . . ?
C25 S25 Cs14 75.0(4) . 2_674 ?
S25 C25 Cs14 79.6(4) . 2_674 ?
N25 C25 Cs14 99.6(8) . 2_674 ?
N25 C25 S25 178.9(12) . . ?
C25 N25 U4 170.1(10) . . ?
Cs9 S26 Cs5 85.33(7) 3_465 . ?
Cs9 S26 Cs12 173.73(11) 3_465 . ?
Cs9 S26 Cs14 91.58(8) 3_465 2_674 ?
Cs12 S26 Cs5 93.17(8) . . ?
Cs12 S26 Cs14 92.15(8) . 2_674 ?
Cs14 S26 Cs5 156.93(9) 2_674 . ?
C26 S26 Cs5 78.2(4) . . ?
C26 S26 Cs9 91.8(4) . 3_465 ?
C26 S26 Cs12 93.8(4) . . ?
C26 S26 Cs14 79.0(4) . 2_674 ?
Cs14 C26 Cs5 153.1(4) 2_674 . ?
S26 C26 Cs5 77.1(4) . . ?
S26 C26 Cs14 76.3(4) . 2_674 ?
N26 C26 Cs5 102.5(9) . . ?
N26 C26 Cs14 104.1(9) . 2_674 ?
N26 C26 S26 179.5(14) . . ?
C26 N26 U4 176.4(10) . . ?
S27 C27 Cs5 77.3(5) . . ?
N27 C27 Cs5 101.8(9) . . ?
N27 C27 S27 179.0(13) . . ?
Cs5 S27 Cs3 99.63(9) . . ?
C27 S27 Cs3 89.2(5) . . ?
C27 S27 Cs5 77.6(5) . . ?
C27 N27 U4 171.6(10) . . ?
Cs1 S28 Cs2 76.49(7) . . ?
Cs1 S28 Cs10 83.96(8) . 3_464 ?
Cs10 S28 Cs2 157.64(12) 3_464 . ?
C28 S28 Cs1 105.2(5) . . ?
C28 S28 Cs2 92.0(4) . . ?
C28 S28 Cs10 82.6(4) . 3_464 ?
S28 C28 Cs10 71.9(4) . 3_464 ?
N28 C28 Cs10 106.2(9) . 3_464 ?
N28 C28 S28 178.0(12) . . ?
C28 N28 U4 165.1(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3B O5 0.91 2.23 2.726(13) 114 1_554
O4 H4B N8 0.88 2.48 3.277(16) 153 .
O5 H5A S28 0.92 2.58 3.317(11) 138 1_556
O5 H5B O7 0.88 2.16 2.866(17) 136 .
O7 H7B S6 0.94 2.50 3.321(14) 146 .

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
Cs1 S1 C1 Cs3 166.30(17) 1_556 . . 2_665 ?
Cs1 S1 C1 Cs9 -80.16(18) 1_556 . . 2_665 ?
Cs1 S8 C8 Cs11 111.56(10) . . . 3_465 ?
Cs1 S8 C8 Cs13 -83.48(13) . . . 4_545 ?
Cs1 S9 C9 Cs4 167.27(14) 2_665 . . . ?
Cs1 N20 C20 Cs10 84.8(3) 3_565 . . 1_554 ?
Cs1 C21 N21 U3 -104(3) 3_565 . . . ?
Cs1 C22 S22 Cs6 -153.68(19) 3_565 . . 3_565 ?
Cs1 C22 S22 Cs10 -80.8(3) 3_565 . . 1_554 ?
Cs1 C22 S22 Cs11 112.8(3) 3_565 . . . ?
Cs1 C22 N22 U3 121(3) 3_565 . . . ?
Cs1 S28 C28 Cs10 -81.66(16) . . . 3_464 ?
U1 N2 C2 Cs9 110(2) . . . 2_665 ?
U1 N2 C2 Cs13 -54(2) . . . 4_545 ?
U1 N2 C2 Cs14 -150.6(18) . . . 3_465 ?
U1 N4 C4 Cs2 128(2) . . . 2_665 ?
U1 N4 C4 Cs3 -128(2) . . . 2_665 ?
U1 N4 C4 Cs4 35(2) . . . 2_664 ?
U1 N5 C5 Cs2 -9(3) . . . 2_665 ?
U1 N5 C5 Cs4 81(2) . . . 2_664 ?
U1 N6 C6 Cs2 -73(3) . . . 2_665 ?
U1 N6 C6 S6A 105(4) . . . . ?
U1 N7 C7 Cs11 112(3) . . . 3_465 ?
U1 N8 C8 Cs11 89.4(19) . . . 3_465 ?
U1 N8 C8 Cs13 -75.3(19) . . . 4_545 ?
U2 N13 C13 Cs11 -110(4) . . . . ?
U2 N13 C13 Cs12 136(3) . . . . ?
U2 N15 C15 Cs9 -79(2) . . . . ?
U2 N15 C15 Cs11 86(2) . . . . ?
Cs2 S1 C1 Cs3 85.27(15) 1_556 . . 2_665 ?
Cs2 S1 C1 Cs9 -161.19(16) 1_556 . . 2_665 ?
Cs2 N4 C4 Cs3 104.1(4) 2_665 . . 2_665 ?
Cs2 N4 C4 Cs4 -93.5(4) 2_665 . . 2_664 ?
Cs2 S4 C4 Cs3 -104.5(3) 2_665 . . 2_665 ?
Cs2 S4 C4 Cs4 94.1(2) 2_665 . . 2_664 ?
Cs2 S5 C5 Cs2 -178.78(11) . . . 2_665 ?
Cs2 S5 C5 Cs4 -90.37(14) 2_665 . . 2_664 ?
Cs2 S5 C5 Cs4 90.84(13) . . . 2_664 ?
Cs2 N6 C6 S6A 178(3) 2_665 . . . ?
Cs2 C6 S6 Cs3 89.33(19) 2_665 . . . ?
Cs2 C6 S6 Cs4 -95.73(17) 2_665 . . . ?
Cs2 C6 S6A Cs3 68.3(6) 2_665 . . . ?
Cs2 C6 S6A Cs4 -78.1(5) 2_665 . . . ?
Cs2 S9 C9 Cs4 88.12(14) 2_665 . . . ?
Cs2 S28 C28 Cs10 -158.21(12) . . . 3_464 ?
Cs3 S1 C1 Cs9 113.54(8) 2_665 . . 2_665 ?
Cs3 C1 N1 U1 59(3) 2_665 . . . ?
Cs3 S4 C4 Cs2 104.5(3) 2_665 . . 2_665 ?
Cs3 S4 C4 Cs4 -161.38(15) 2_665 . . 2_664 ?
Cs3 S5 C5 Cs2 -84.12(10) . . . 2_665 ?
Cs3 S5 C5 Cs4 -174.49(13) . . . 2_664 ?
Cs3 C11 N11 U2 100.4(14) . . . . ?
Cs3 C11 S11 Cs5 103.30(15) . . . . ?
Cs3 C11 S11 Cs7 -75.3(2) . . . . ?
Cs3 C11 S11 Cs12 -160.22(18) . . . . ?
Cs3 C16 N16 U2 -108(3) . . . . ?
Cs3 C16 N16 Cs9 123.6(4) . . . . ?
Cs3 C16 S16 Cs6 155.73(12) . . . 3_565 ?
Cs3 C16 S16 Cs7 79.79(19) . . . . ?
Cs3 C16 S16 Cs9 -123.8(3) . . . . ?
U3 N17 C17 Cs8 -65(4) . . . 1_554 ?
U3 N17 C17 Cs12 104(4) . . . . ?
Cs4 S3 C3 Cs13 125.0(3) 2_664 . . 4_545 ?
Cs4 C3 N3 Cs13 124.7(4) 2_664 . . 4_545 ?
Cs4 S4 C4 Cs2 -94.1(2) 2_664 . . 2_665 ?
Cs4 S4 C4 Cs3 161.38(15) 2_664 . . 2_665 ?
Cs4 S5 C5 Cs2 90.37(14) 2_664 . . 2_665 ?
Cs4 C9 N9 U2 80(4) . . . . ?
Cs4 S10 C10 Cs8 -167.43(13) . . . . ?
Cs5 S7 C7 Cs11 -93.8(3) . . . 3_465 ?
Cs5 S15 C15 Cs9 -90.12(13) 3_565 . . . ?
Cs5 S15 C15 Cs11 104.6(2) 3_565 . . . ?
Cs5 S21 C21 Cs1 154.6(2) 2_674 . . 3_565 ?
Cs5 S26 C26 Cs14 176.10(18) . . . 2_674 ?
Cs5 C27 S27 Cs3 -100.05(12) . . . . ?
N6 C6 S6A Cs3 -109(3) . . . . ?
N6 C6 S6A Cs4 104(3) . . . . ?
Cs6 S2 C2 Cs9 -80.9(2) 4_545 . . 2_665 ?
Cs6 S2 C2 Cs13 82.2(2) 4_545 . . 4_545 ?
Cs6 S2 C2 Cs14 -180.0(2) 4_545 . . 3_465 ?
Cs6 S3 C3 Cs4 155.33(11) 4_545 . . 2_664 ?
Cs6 S3 C3 Cs13 -79.6(2) 4_545 . . 4_545 ?
Cs6 S13 C13 Cs11 86.1(2) 3_565 . . . ?
Cs6 S13 C13 Cs12 -159.66(11) 3_565 . . . ?
Cs6 S14 C14 Cs13 -83.63(19) 3_566 . . 3_566 ?
Cs6 S15 C15 Cs9 79.6(2) 3_565 . . . ?
Cs6 S15 C15 Cs11 -85.7(3) 3_565 . . . ?
Cs6 S24 C24 Cs8 -156.24(13) 3_565 . . 1_554 ?
Cs6 S24 C24 Cs10 75.8(2) 3_565 . . 1_554 ?
Cs7 O2 U4 O3 124.3(18) . . . . ?
Cs7 O2 U4 N25 54.7(18) . . . . ?
Cs7 O2 U4 N26 -20.4(18) . . . . ?
Cs7 O2 U4 N27 -94.9(18) . . . . ?
Cs7 O2 U4 N28 -167.9(18) . . . . ?
Cs7 S3 C3 Cs4 78.4(2) 2_665 . . 2_664 ?
Cs7 S3 C3 Cs13 -156.55(12) 2_665 . . 4_545 ?
Cs7 S4 C4 Cs2 -175.23(12) 2_665 . . 2_665 ?
Cs7 S4 C4 Cs3 80.3(2) 2_665 . . 2_665 ?
Cs7 S4 C4 Cs4 -81.1(2) 2_665 . . 2_664 ?
Cs7 S10 C10 Cs4 80.9(2) 1_556 . . . ?
Cs7 S10 C10 Cs8 -86.5(2) 1_556 . . . ?
Cs7 S13 C13 Cs11 161.15(17) . . . . ?
Cs7 S13 C13 Cs12 -84.66(17) . . . . ?
Cs7 S17 C17 Cs8 83.8(2) . . . 1_554 ?
Cs7 S17 C17 Cs12 -84.53(17) . . . . ?
Cs7 S24 C24 Cs8 -81.98(19) . . . 1_554 ?
Cs7 S24 C24 Cs10 150.03(14) . . . 1_554 ?
Cs8 S10 C10 Cs4 167.43(13) . . . . ?
Cs8 S17 C17 Cs12 -168.3(2) 1_554 . . . ?
Cs8 C18 N18 Cs12 -130.2(6) 1_554 . . 2_674 ?
Cs8 C18 S18 Cs12 131.3(2) 1_554 . . 2_674 ?
Cs8 C18 S18 Cs14 -131.63(16) 1_554 . . 1_554 ?
Cs8 C19 S19 Cs5 138.25(18) 2_674 . . 2_674 ?
Cs8 C19 S19 Cs12 -132.73(18) 2_674 . . 2_674 ?
Cs8 C19 N19 U3 -126(3) 2_674 . . . ?
Cs8 S24 C24 Cs10 -128.0(3) 1_554 . . 1_554 ?
Cs8 C24 N24 Cs10 -127.9(4) 1_554 . . 1_554 ?
Cs8 S25 C25 Cs14 99.96(12) 1_554 . . 2_674 ?
Cs9 S1 C1 Cs3 -113.54(8) 2_665 . . 2_665 ?
Cs9 C1 N1 U1 -55(3) 2_665 . . . ?
Cs9 S2 C2 Cs13 163.05(16) 2_665 . . 4_545 ?
Cs9 S2 C2 Cs14 -99.10(10) 2_665 . . 3_465 ?
Cs9 S15 C15 Cs11 -165.3(3) . . . . ?
Cs9 C16 N16 U2 128(3) . . . . ?
Cs9 C16 N16 Cs3 -123.6(4) . . . . ?
Cs9 C16 S16 Cs3 123.8(3) . . . . ?
Cs9 C16 S16 Cs6 -80.4(2) . . . 3_565 ?
Cs9 C16 S16 Cs7 -156.37(13) . . . . ?
Cs9 S20 C20 Cs1 -68.8(3) 4_654 . . 3_565 ?
Cs9 S20 C20 Cs10 -153.18(16) 4_654 . . 1_554 ?
Cs9 S21 C21 Cs1 67.9(3) 4_654 . . 3_565 ?
Cs9 S26 C26 Cs5 -84.85(11) 3_465 . . . ?
Cs9 S26 C26 Cs14 91.26(11) 3_465 . . 2_674 ?
Cs10 S7 C7 Cs11 112.12(12) 3_465 . . 3_465 ?
Cs10 S14 C14 Cs13 -163.72(11) . . . 3_566 ?
Cs10 N20 C20 Cs1 -84.8(3) 1_554 . . 3_565 ?
Cs10 S20 C20 Cs1 84.4(3) 1_554 . . 3_565 ?
Cs10 S24 C24 Cs8 128.0(3) 1_554 . . 1_554 ?
Cs10 C24 N24 Cs8 127.9(4) 1_554 . . 1_554 ?
Cs10 C28 N28 U4 -57(4) 3_464 . . . ?
Cs11 S8 C8 Cs13 164.96(18) 3_465 . . 4_545 ?
Cs11 C12 S12 Cs8 156.4(4) . . . . ?
Cs11 C12 S12 Cs10 -92.8(4) . . . . ?
Cs11 C12 S12 Cs14 40.9(9) . . . . ?
Cs11 C12 S12A Cs10 -108.9(6) . . . . ?
Cs11 C12 S12A Cs14 81.6(12) . . . . ?
Cs11 N13 C13 Cs12 -114.1(3) . . . . ?
Cs11 S13 C13 Cs12 114.2(3) . . . . ?
Cs11 S15 C15 Cs9 165.3(3) . . . . ?
Cs11 N15 C15 Cs9 -165.1(5) . . . . ?
Cs11 C22 S22 Cs1 -112.8(3) . . . 3_565 ?
Cs11 C22 S22 Cs6 93.57(16) . . . 3_565 ?
Cs11 C22 S22 Cs10 166.47(16) . . . 1_554 ?
Cs11 C22 N22 Cs1 111.6(4) . . . 3_565 ?
Cs11 C22 N22 U3 -127(3) . . . . ?
Cs12 C11 N11 U2 -60.4(17) . . . . ?
Cs12 C11 N11 Cs3 -160.8(7) . . . . ?
Cs12 C11 S11 Cs3 160.22(18) . . . . ?
Cs12 C11 S11 Cs5 -96.48(8) . . . . ?
Cs12 C11 S11 Cs7 84.9(2) . . . . ?
Cs12 S13 C13 Cs11 -114.2(3) . . . . ?
Cs12 S17 C17 Cs8 168.3(2) . . . 1_554 ?
Cs12 C18 N18 Cs8 130.2(6) 2_674 . . 1_554 ?
Cs12 C18 S18 Cs8 -131.3(2) 2_674 . . 1_554 ?
Cs12 C18 S18 Cs14 97.08(15) 2_674 . . 1_554 ?
Cs12 C19 S19 Cs5 -89.0(2) 2_674 . . 2_674 ?
Cs12 C19 S19 Cs8 132.73(18) 2_674 . . 2_674 ?
Cs12 C19 N19 U3 102(3) 2_674 . . . ?
Cs12 C23 S23 Cs11 108.26(11) . . . . ?
Cs12 C23 S23 Cs14 -150.6(2) . . . . ?
Cs12 C23 N23 U3 -65(4) . . . . ?
Cs12 S26 C26 Cs5 92.44(12) . . . . ?
Cs12 S26 C26 Cs14 -91.45(11) . . . 2_674 ?
N12 C12 S12A Cs10 -86(4) . . . . ?
N12 C12 S12A Cs11 23(4) . . . . ?
N12 C12 S12A Cs14 104(4) . . . . ?
S12A C12 N12 Cs11 -23(4) . . . . ?
Cs13 S2 C2 Cs9 -163.05(16) 4_545 . . 2_665 ?
Cs13 S2 C2 Cs14 97.85(11) 4_545 . . 3_465 ?
Cs13 S3 C3 Cs4 -125.0(3) 4_545 . . 2_664 ?
Cs13 C3 N3 Cs4 -124.7(4) 4_545 . . 2_664 ?
Cs13 S8 C8 Cs11 -164.96(18) 4_545 . . 3_465 ?
Cs13 S9 C9 Cs4 -109.17(9) 3_566 . . . ?
Cs13 S21 C21 Cs1 -75.4(3) 2_675 . . 3_565 ?
Cs13 S25 C25 Cs14 -90.97(13) . . . 2_674 ?
Cs14 S2 C2 Cs9 99.10(10) 3_465 . . 2_665 ?
Cs14 S2 C2 Cs13 -97.85(11) 3_465 . . 4_545 ?
Cs14 S17 C17 Cs8 -100.74(14) 2_674 . . 1_554 ?
Cs14 S17 C17 Cs12 90.93(14) 2_674 . . . ?
Cs14 S20 C20 Cs1 -160.7(2) 1_554 . . 3_565 ?
Cs14 S20 C20 Cs10 114.89(16) 1_554 . . 1_554 ?
Cs14 S26 C26 Cs5 -176.10(18) 2_674 . . . ?

_olex2_submission_original_sample_id SNN243
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.577(4)
2 0.423(4)

_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Instrument limitation
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1851383'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Republic of Ireland
;
_audit_update_record             
;
2018-06-25 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

####original tcd948_2

_audit_creation_date             2018-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H105 N21 O17 S6 U3, C5 N5 O2 S5 U'
_chemical_formula_sum            'C56 H105 N26 O19 S11 U4'
_chemical_formula_weight         2751.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   16.7660(7)
_cell_length_b                   13.2785(6)
_cell_length_c                   44.239(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.9093(14)
_cell_angle_gamma                90
_cell_volume                     9812.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.492
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    6.884
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0713 before and 0.0437 after correction. The Ratio of minimum to maximum transmission is 0.0750. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5276
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            124715
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.526
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17848
_reflns_number_total             20281
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.264
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         20281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+127.7979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H70A,H70B,H70C} of C70, {H38A,H38B,H38C} of C38
 At 1.5 times of:
  {H80A,H80B,H80C} of C80, {H84A,H84B,H84C} of C84, {H85A,H85B,H85C} of C85,
  {H50A,H50B,H50C} of C50, {H54A,H54B,H54C} of C54, {H55A,H55B,H55C} of C55,
  {H59A,H59B,H59C} of C59, {H60A,H60B,H60C} of C60, {H64A,H64B,H64C} of C64,
  {H65A,H65B,H65C} of C65, {H69A,H69B,H69C} of C69, {H74A,H74B,H74C} of C74,
  {H75A,H75B,H75C} of C75, {H79A,H79B,H79C} of C79, {H7A,H7B,H7C} of C7, {H8A,
  H8B,H8C} of C8, {H12A,H12B,H12C} of C12, {H13A,H13B,H13C} of C13, {H17A,H17B,
  H17C} of C17, {H18A,H18B,H18C} of C18, {H22A,H22B,H22C} of C22, {H23A,H23B,
  H23C} of C23, {H27A,H27B,H27C} of C27, {H28A,H28B,H28C} of C28, {H32A,H32B,
  H32C} of C32, {H33A,H33B,H33C} of C33, {H37A,H37B,H37C} of C37, {H49A,H49B,
  H49C} of C49
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C15(H15), C20(H20), C25(H25), C30(H30), C35(H35), C47(H47),
 C52(H52), C57(H57), C62(H62), C67(H67), C72(H72), C77(H77), C82(H82)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C84(H84A,H84B,H84C), C85(H85A,H85B,
 H85C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.69626(2) 0.21374(2) 0.33118(2) 0.01223(6) Uani 1 1 d . . . . .
U2 U 0.46297(2) 0.24632(2) 0.35878(2) 0.01147(6) Uani 1 1 d . . . . .
U3 U 0.23980(2) 0.28765(2) 0.39446(2) 0.01275(6) Uani 1 1 d . . . . .
S1 S 0.91736(12) 0.31264(17) 0.26130(5) 0.0303(5) Uani 1 1 d . . . . .
S40 S 0.45881(14) 0.63043(15) 0.33146(5) 0.0305(5) Uani 1 1 d . . . . .
S41 S 0.57860(12) 0.41022(16) 0.46011(4) 0.0268(4) Uani 1 1 d . . . . .
S42 S 0.52722(14) -0.02076(16) 0.44493(5) 0.0309(5) Uani 1 1 d . . . . .
S43 S 0.38940(15) -0.09975(16) 0.30676(5) 0.0333(5) Uani 1 1 d . . . . .
S44 S 0.30401(14) 0.32387(18) 0.25492(5) 0.0346(5) Uani 1 1 d . . . . .
O4 O 0.8356(3) 0.2172(4) 0.35467(11) 0.0208(11) Uani 1 1 d . . . . .
O9 O 0.7787(3) 0.0800(4) 0.31366(13) 0.0241(12) Uani 1 1 d . . . . .
O14 O 0.6304(3) 0.1729(4) 0.28243(11) 0.0185(10) Uani 1 1 d . . . . .
O19 O 0.6341(3) 0.0448(4) 0.32980(11) 0.0190(11) Uani 1 1 d . . . . .
O24 O 0.7048(3) 0.1381(4) 0.38064(11) 0.0189(11) Uani 1 1 d . . . . .
O29 O 0.7120(3) 0.3460(4) 0.36766(11) 0.0158(10) Uani 1 1 d . . . . .
O34 O 0.6427(3) 0.3696(4) 0.30834(11) 0.0174(10) Uani 1 1 d . . . . .
O39 O 0.5657(3) 0.2307(4) 0.34346(11) 0.0162(10) Uani 1 1 d . . . . .
O45 O 0.3609(3) 0.2628(4) 0.37489(11) 0.0165(10) Uani 1 1 d . . . . .
O46 O 0.2453(3) 0.4418(4) 0.36731(11) 0.0177(10) Uani 1 1 d . . . . .
O51 O 0.2118(3) 0.2546(4) 0.34044(11) 0.0179(10) Uani 1 1 d . . . . .
O56 O 0.2434(3) 0.1096(4) 0.38384(11) 0.0177(10) Uani 1 1 d . . . . .
O61 O 0.3140(3) 0.2077(4) 0.43635(11) 0.0178(10) Uani 1 1 d . . . . .
O66 O 0.3330(3) 0.4061(4) 0.42144(11) 0.0167(10) Uani 1 1 d . . . . .
O71 O 0.1734(3) 0.3938(4) 0.42903(12) 0.0230(12) Uani 1 1 d . . . . .
O76 O 0.1049(3) 0.3184(4) 0.37478(12) 0.0252(12) Uani 1 1 d . . . . .
O81 O 0.1481(3) 0.1904(4) 0.42377(11) 0.0200(11) Uani 1 1 d . . . . .
N1 N 0.7866(4) 0.2858(6) 0.29552(15) 0.0270(15) Uani 1 1 d . . . . .
N6 N 0.9504(4) 0.1280(5) 0.36167(15) 0.0200(13) Uani 1 1 d . . . . .
N11 N 0.8081(4) -0.0773(5) 0.30006(14) 0.0202(13) Uani 1 1 d . . . . .
N16 N 0.5403(4) 0.0984(5) 0.24851(14) 0.0188(13) Uani 1 1 d . . . . .
N21 N 0.5982(4) -0.1069(5) 0.34762(14) 0.0198(13) Uani 1 1 d . . . . .
N26 N 0.7193(4) 0.1125(5) 0.43134(14) 0.0219(14) Uani 1 1 d . . . . .
N31 N 0.6948(4) 0.4853(4) 0.39583(14) 0.0176(12) Uani 1 1 d . . . . .
N36 N 0.5702(4) 0.4719(5) 0.27586(14) 0.0194(13) Uani 1 1 d . . . . .
N40 N 0.4642(4) 0.4252(5) 0.34556(14) 0.0207(13) Uani 1 1 d . . . . .
N41 N 0.5250(4) 0.3373(5) 0.40283(14) 0.0203(13) Uani 1 1 d . . . . .
N42 N 0.4985(4) 0.1248(5) 0.39970(14) 0.0200(13) Uani 1 1 d . . . . .
N43 N 0.4259(4) 0.0771(4) 0.33876(14) 0.0177(13) Uani 1 1 d . . . . .
N44 N 0.3997(4) 0.2662(5) 0.30678(13) 0.0191(13) Uani 1 1 d . . . . .
N48 N 0.2426(4) 0.5621(5) 0.33168(14) 0.0220(13) Uani 1 1 d . . . . .
N53 N 0.1862(4) 0.1621(5) 0.29791(14) 0.0228(14) Uani 1 1 d . . . . .
N58 N 0.2846(4) -0.0519(4) 0.38138(14) 0.0187(13) Uani 1 1 d . . . . .
N63 N 0.4001(4) 0.1666(5) 0.47646(14) 0.0193(13) Uani 1 1 d . . . . .
N68 N 0.4026(4) 0.5486(5) 0.43297(14) 0.0194(13) Uani 1 1 d . . . . .
N73 N 0.1406(4) 0.4838(5) 0.46954(14) 0.0218(14) Uani 1 1 d . . . . .
N78 N -0.0139(4) 0.3970(5) 0.37430(16) 0.0241(14) Uani 1 1 d . . . . .
N83 N 0.1313(4) 0.0897(5) 0.46413(15) 0.0203(13) Uani 1 1 d . . . . .
C1 C 0.8411(4) 0.2980(6) 0.28134(16) 0.0214(16) Uani 1 1 d . . . . .
C5 C 0.8980(4) 0.1838(6) 0.34553(18) 0.0213(16) Uani 1 1 d . . . . .
H5 H 0.908837 0.199694 0.325341 0.026 Uiso 1 1 calc R . . . .
C7 C 0.9378(6) 0.1003(8) 0.3929(2) 0.041(2) Uani 1 1 d . . . . .
H7A H 0.979342 0.131559 0.406738 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.940642 0.026954 0.395030 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.885045 0.123960 0.397712 0.062 Uiso 1 1 calc GR . . . .
C8 C 1.0240(5) 0.0923(7) 0.3498(2) 0.034(2) Uani 1 1 d . . . . .
H8A H 1.024007 0.018495 0.349437 0.051 Uiso 1 1 calc GR . . . .
H8B H 1.070239 0.116200 0.362929 0.051 Uiso 1 1 calc GR . . . .
H8C H 1.027086 0.118177 0.329237 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.7737(4) 0.0094(6) 0.29510(18) 0.0215(16) Uani 1 1 d . . . . .
H10 H 0.742972 0.019528 0.276290 0.026 Uiso 1 1 calc R . . . .
C12 C 0.8511(6) -0.1012(7) 0.3292(2) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.831397 -0.165300 0.336703 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.842269 -0.047691 0.343810 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.908435 -0.106881 0.326753 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.8055(5) -0.1564(6) 0.2767(2) 0.0313(19) Uani 1 1 d . . . . .
H13A H 0.778631 -0.130375 0.257744 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.775906 -0.214633 0.283500 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.860166 -0.176802 0.273294 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.5626(4) 0.1337(5) 0.27542(16) 0.0175(14) Uani 1 1 d . . . . .
H15 H 0.525971 0.129742 0.290603 0.021 Uiso 1 1 calc R . . . .
C17 C 0.4595(5) 0.0580(7) 0.2411(2) 0.0295(19) Uani 1 1 d . . . . .
H17A H 0.428690 0.063565 0.258870 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.463164 -0.012882 0.235237 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.432764 0.096429 0.224233 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.5942(5) 0.0976(6) 0.22414(16) 0.0234(16) Uani 1 1 d . . . . .
H18A H 0.571658 0.139520 0.207290 0.035 Uiso 1 1 calc GR . . . .
H18B H 0.600453 0.028379 0.217031 0.035 Uiso 1 1 calc GR . . . .
H18C H 0.646545 0.124311 0.231814 0.035 Uiso 1 1 calc GR . . . .
C20 C 0.6086(4) -0.0095(6) 0.35003(17) 0.0195(15) Uani 1 1 d . . . . .
H20 H 0.596042 0.022078 0.368297 0.023 Uiso 1 1 calc R . . . .
C22 C 0.5707(7) -0.1647(7) 0.3727(2) 0.041(2) Uani 1 1 d . . . . .
H22A H 0.520550 -0.198969 0.366051 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.561846 -0.119166 0.389565 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.611368 -0.214725 0.379497 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.6119(6) -0.1618(7) 0.3197(2) 0.037(2) Uani 1 1 d . . . . .
H23A H 0.630649 -0.114741 0.304757 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.561710 -0.193021 0.311405 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.652326 -0.214074 0.324239 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.6973(4) 0.1662(6) 0.40723(16) 0.0175(14) Uani 1 1 d . . . . .
H25 H 0.674148 0.230435 0.410116 0.021 Uiso 1 1 calc R . . . .
C27 C 0.7076(5) 0.1504(6) 0.46164(18) 0.0259(17) Uani 1 1 d . . . . .
H27A H 0.685388 0.218608 0.460068 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.759195 0.151846 0.473879 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.670558 0.106123 0.471305 0.039 Uiso 1 1 calc GR . . . .
C28 C 0.7546(5) 0.0132(6) 0.42934(19) 0.0303(19) Uani 1 1 d . . . . .
H28A H 0.759615 -0.003443 0.408001 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.720392 -0.036655 0.438191 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.807746 0.012795 0.440458 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.6794(4) 0.4296(5) 0.37170(16) 0.0155(14) Uani 1 1 d . . . . .
H30 H 0.641315 0.453758 0.356268 0.019 Uiso 1 1 calc R . . . .
C32 C 0.7532(5) 0.4583(6) 0.42075(18) 0.0259(17) Uani 1 1 d . . . . .
H32A H 0.774528 0.391039 0.417179 0.039 Uiso 1 1 calc GR . . . .
H32B H 0.727404 0.458362 0.439809 0.039 Uiso 1 1 calc GR . . . .
H32C H 0.797056 0.507363 0.422054 0.039 Uiso 1 1 calc GR . . . .
C33 C 0.6562(5) 0.5831(6) 0.39857(19) 0.0279(18) Uani 1 1 d . . . . .
H33A H 0.696467 0.636564 0.398382 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.630653 0.585764 0.417661 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.615664 0.592565 0.381504 0.042 Uiso 1 1 calc GR . . . .
C35 C 0.5814(4) 0.3886(5) 0.29145(16) 0.0168(14) Uani 1 1 d . . . . .
H35 H 0.540003 0.339523 0.289769 0.020 Uiso 1 1 calc R . . . .
C37 C 0.6307(5) 0.5507(6) 0.2776(2) 0.0316(19) Uani 1 1 d . . . . .
H37A H 0.630798 0.584136 0.257846 0.047 Uiso 1 1 calc GR . . . .
H37B H 0.683473 0.520943 0.283075 0.047 Uiso 1 1 calc GR . . . .
H37C H 0.618639 0.600086 0.293012 0.047 Uiso 1 1 calc GR . . . .
C38 C 0.4951(5) 0.4919(6) 0.25783(19) 0.0285(18) Uani 1 1 d . . . . .
H38A H 0.505792 0.504743 0.236737 0.034 Uiso 1 1 calc GR . . . .
H38B H 0.469255 0.550971 0.265977 0.034 Uiso 1 1 calc GR . . . .
H38C H 0.459712 0.433366 0.258627 0.034 Uiso 1 1 calc GR . . . .
C40 C 0.4622(4) 0.5111(6) 0.33949(16) 0.0168(14) Uani 1 1 d . . . . .
C41 C 0.5474(4) 0.3682(5) 0.42673(16) 0.0159(14) Uani 1 1 d . . . . .
C42 C 0.5110(4) 0.0649(5) 0.41895(15) 0.0159(14) Uani 1 1 d . . . . .
C43 C 0.4112(4) 0.0034(6) 0.32561(16) 0.0178(15) Uani 1 1 d . . . . .
C44 C 0.3599(4) 0.2903(6) 0.28512(16) 0.0201(15) Uani 1 1 d . . . . .
C47 C 0.2478(4) 0.4689(5) 0.34034(17) 0.0188(15) Uani 1 1 d . . . . .
H47 H 0.253889 0.418676 0.325425 0.023 Uiso 1 1 calc R . . . .
C49 C 0.2359(6) 0.6444(6) 0.3535(2) 0.038(2) Uani 1 1 d . . . . .
H49A H 0.192016 0.689313 0.346123 0.058 Uiso 1 1 calc GR . . . .
H49B H 0.286135 0.682423 0.355604 0.058 Uiso 1 1 calc GR . . . .
H49C H 0.224953 0.616452 0.373185 0.058 Uiso 1 1 calc GR . . . .
C50 C 0.2496(6) 0.5912(8) 0.3000(2) 0.041(2) Uani 1 1 d . . . . .
H50A H 0.250840 0.530574 0.287408 0.061 Uiso 1 1 calc GR . . . .
H50B H 0.299143 0.629572 0.298618 0.061 Uiso 1 1 calc GR . . . .
H50C H 0.203651 0.632902 0.292788 0.061 Uiso 1 1 calc GR . . . .
C52 C 0.2270(4) 0.1816(5) 0.32392(16) 0.0168(14) Uani 1 1 d . . . . .
H52 H 0.270057 0.138284 0.330531 0.020 Uiso 1 1 calc R . . . .
C54 C 0.1203(5) 0.2270(7) 0.2858(2) 0.0311(19) Uani 1 1 d . . . . .
H54A H 0.070899 0.187484 0.282963 0.047 Uiso 1 1 calc GR . . . .
H54B H 0.132875 0.254798 0.266192 0.047 Uiso 1 1 calc GR . . . .
H54C H 0.113202 0.282213 0.299988 0.047 Uiso 1 1 calc GR . . . .
C55 C 0.2089(6) 0.0783(7) 0.2790(2) 0.037(2) Uani 1 1 d . . . . .
H55A H 0.255953 0.044355 0.288982 0.055 Uiso 1 1 calc GR . . . .
H55B H 0.221505 0.103930 0.259235 0.055 Uiso 1 1 calc GR . . . .
H55C H 0.164363 0.030432 0.276260 0.055 Uiso 1 1 calc GR . . . .
C57 C 0.2941(4) 0.0420(5) 0.39006(16) 0.0180(15) Uani 1 1 d . . . . .
H57 H 0.342166 0.059674 0.401755 0.022 Uiso 1 1 calc R . . . .
C59 C 0.2120(5) -0.0852(6) 0.3638(2) 0.032(2) Uani 1 1 d . . . . .
H59A H 0.176480 -0.027405 0.359503 0.048 Uiso 1 1 calc GR . . . .
H59B H 0.184719 -0.135447 0.375495 0.048 Uiso 1 1 calc GR . . . .
H59C H 0.225848 -0.115115 0.344733 0.048 Uiso 1 1 calc GR . . . .
C60 C 0.3471(5) -0.1266(6) 0.38830(19) 0.0253(17) Uani 1 1 d . . . . .
H60A H 0.363259 -0.155545 0.369377 0.038 Uiso 1 1 calc GR . . . .
H60B H 0.326742 -0.180131 0.400811 0.038 Uiso 1 1 calc GR . . . .
H60C H 0.393449 -0.094460 0.399381 0.038 Uiso 1 1 calc GR . . . .
C62 C 0.3765(4) 0.2244(6) 0.45340(15) 0.0177(14) Uani 1 1 d . . . . .
H62 H 0.408091 0.281519 0.449382 0.021 Uiso 1 1 calc R . . . .
C64 C 0.3552(5) 0.0797(6) 0.48463(18) 0.0254(17) Uani 1 1 d . . . . .
H64A H 0.391393 0.022198 0.488152 0.038 Uiso 1 1 calc GR . . . .
H64B H 0.314359 0.063719 0.468127 0.038 Uiso 1 1 calc GR . . . .
H64C H 0.329145 0.094128 0.503162 0.038 Uiso 1 1 calc GR . . . .
C65 C 0.4723(5) 0.1919(6) 0.49619(18) 0.0244(17) Uani 1 1 d . . . . .
H65A H 0.458534 0.198298 0.517192 0.037 Uiso 1 1 calc GR . . . .
H65B H 0.494324 0.255884 0.489592 0.037 Uiso 1 1 calc GR . . . .
H65C H 0.512297 0.138579 0.494953 0.037 Uiso 1 1 calc GR . . . .
C67 C 0.3726(4) 0.4805(5) 0.41388(16) 0.0151(14) Uani 1 1 d . . . . .
H67 H 0.381315 0.487910 0.393063 0.018 Uiso 1 1 calc R . . . .
C69 C 0.3941(5) 0.5424(7) 0.46558(17) 0.0300(19) Uani 1 1 d . . . . .
H69A H 0.363846 0.600791 0.471900 0.045 Uiso 1 1 calc GR . . . .
H69B H 0.447252 0.541906 0.476689 0.045 Uiso 1 1 calc GR . . . .
H69C H 0.365534 0.480467 0.469990 0.045 Uiso 1 1 calc GR . . . .
C70 C 0.4487(5) 0.6339(6) 0.4233(2) 0.0283(18) Uani 1 1 d . . . . .
H70A H 0.449440 0.632621 0.401141 0.034 Uiso 1 1 calc GR . . . .
H70B H 0.503696 0.629631 0.432701 0.034 Uiso 1 1 calc GR . . . .
H70C H 0.424130 0.696720 0.429425 0.034 Uiso 1 1 calc GR . . . .
C72 C 0.1852(5) 0.4653(6) 0.44718(18) 0.0238(16) Uani 1 1 d . . . . .
H72 H 0.229043 0.508878 0.444676 0.029 Uiso 1 1 calc R . . . .
C74 C 0.0707(5) 0.4227(7) 0.47442(19) 0.0305(19) Uani 1 1 d . . . . .
H74A H 0.022494 0.464698 0.472078 0.046 Uiso 1 1 calc GR . . . .
H74B H 0.076536 0.394284 0.494938 0.046 Uiso 1 1 calc GR . . . .
H74C H 0.065970 0.367903 0.459524 0.046 Uiso 1 1 calc GR . . . .
C75 C 0.1608(6) 0.5637(7) 0.4915(2) 0.033(2) Uani 1 1 d . . . . .
H75A H 0.115193 0.609573 0.492093 0.050 Uiso 1 1 calc GR . . . .
H75B H 0.207276 0.601182 0.485421 0.050 Uiso 1 1 calc GR . . . .
H75C H 0.173635 0.534193 0.511587 0.050 Uiso 1 1 calc GR . . . .
C77 C 0.0417(5) 0.3387(6) 0.38681(19) 0.0257(17) Uani 1 1 d . . . . .
H77 H 0.034209 0.309988 0.406024 0.031 Uiso 1 1 calc R . . . .
C79 C -0.0058(6) 0.4503(8) 0.3462(2) 0.048(3) Uani 1 1 d . . . . .
H79A H -0.004422 0.522991 0.350156 0.072 Uiso 1 1 calc GR . . . .
H79B H -0.051499 0.434462 0.331701 0.072 Uiso 1 1 calc GR . . . .
H79C H 0.043887 0.429740 0.337850 0.072 Uiso 1 1 calc GR . . . .
C80 C -0.0868(5) 0.4143(6) 0.3897(2) 0.0302(19) Uani 1 1 d . . . . .
H80A H -0.083117 0.377379 0.408975 0.045 Uiso 1 1 calc GR . . . .
H80B H -0.133393 0.390593 0.376808 0.045 Uiso 1 1 calc GR . . . .
H80C H -0.092424 0.486438 0.393683 0.045 Uiso 1 1 calc GR . . . .
C82 C 0.1532(4) 0.1736(6) 0.45164(17) 0.0197(15) Uani 1 1 d . . . . .
H82 H 0.174611 0.225391 0.464737 0.024 Uiso 1 1 calc R . . . .
C84 C 0.0973(7) 0.0065(7) 0.4459(2) 0.044(3) Uani 1 1 d . . . . .
H84A H 0.120080 -0.057094 0.453857 0.066 Uiso 1 1 calc GR . . . .
H84B H 0.109752 0.015112 0.424822 0.066 Uiso 1 1 calc GR . . . .
H84C H 0.039070 0.005512 0.446778 0.066 Uiso 1 1 calc GR . . . .
C85 C 0.1351(5) 0.0753(6) 0.49703(19) 0.0302(19) Uani 1 1 d . . . . .
H85A H 0.080829 0.067077 0.503303 0.045 Uiso 1 1 calc GR . . . .
H85B H 0.160371 0.134101 0.507230 0.045 Uiso 1 1 calc GR . . . .
H85C H 0.166703 0.014931 0.502593 0.045 Uiso 1 1 calc GR . . . .
U4 U 0.02269(2) 0.26977(2) 0.57862(2) 0.02265(7) Uani 1 1 d . . . . .
S86 S 0.27844(14) 0.31806(19) 0.51929(5) 0.0374(5) Uani 1 1 d . . . . .
S87 S 0.22527(14) 0.38713(19) 0.66646(5) 0.0350(5) Uani 1 1 d . . . . .
S88 S -0.05811(14) 0.20148(19) 0.68823(5) 0.0354(5) Uani 1 1 d . . . . .
S89 S -0.27306(13) 0.2074(2) 0.54135(5) 0.0420(6) Uani 1 1 d . . . . .
S90 S -0.06950(13) 0.20118(18) 0.46423(5) 0.0340(5) Uani 1 1 d . . . . .
O1 O 0.0472(3) 0.1395(4) 0.58234(15) 0.0333(14) Uani 1 1 d . . . . .
O2 O -0.0003(4) 0.3994(4) 0.57489(13) 0.0311(13) Uani 1 1 d . . . . .
N86 N 0.1425(4) 0.2998(6) 0.55123(16) 0.0351(17) Uani 1 1 d . . . . .
N87 N 0.1327(4) 0.3146(6) 0.61589(16) 0.0309(16) Uani 1 1 d . . . . .
N88 N -0.0242(4) 0.2567(6) 0.62980(17) 0.0373(18) Uani 1 1 d . . . . .
N89 N -0.1230(4) 0.2410(6) 0.57195(17) 0.0316(16) Uani 1 1 d . . . . .
N90 N -0.0146(4) 0.2398(6) 0.52427(17) 0.0328(16) Uani 1 1 d . . . . .
C86 C 0.1996(5) 0.3064(6) 0.53817(18) 0.0273(18) Uani 1 1 d . . . . .
C87 C 0.1712(5) 0.3443(6) 0.63694(18) 0.0240(17) Uani 1 1 d . . . . .
C88 C -0.0373(5) 0.2337(7) 0.6542(2) 0.0315(19) Uani 1 1 d . . . . .
C89 C -0.1859(5) 0.2284(7) 0.55907(18) 0.0294(18) Uani 1 1 d . . . . .
C90 C -0.0374(5) 0.2221(6) 0.49939(19) 0.0262(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O4 2.474(5) . ?
U1 O9 2.418(5) . ?
U1 O14 2.399(5) . ?
U1 O19 2.472(5) . ?
U1 O24 2.401(5) . ?
U1 O29 2.385(5) . ?
U1 O34 2.440(5) . ?
U1 O39 2.311(5) . ?
U1 N1 2.471(6) . ?
U2 O39 1.915(5) . ?
U2 O45 1.922(5) . ?
U2 N40 2.446(6) . ?
U2 N41 2.448(6) . ?
U2 N42 2.460(6) . ?
U2 N43 2.474(6) . ?
U2 N44 2.463(6) . ?
U3 O45 2.299(5) . ?
U3 O46 2.379(5) . ?
U3 O51 2.436(5) . ?
U3 O56 2.412(5) . ?
U3 O61 2.390(5) . ?
U3 O66 2.453(5) . ?
U3 O71 2.419(5) . ?
U3 O76 2.388(5) . ?
U3 O81 2.461(5) . ?
S1 C1 1.629(8) . ?
S40 C40 1.624(8) . ?
S41 C41 1.623(7) . ?
S42 C42 1.623(7) . ?
S43 C43 1.629(8) . ?
S44 C44 1.627(8) . ?
O4 C5 1.236(9) . ?
O9 C10 1.244(9) . ?
O14 C15 1.264(9) . ?
O19 C20 1.253(9) . ?
O24 C25 1.251(9) . ?
O29 C30 1.256(8) . ?
O34 C35 1.244(8) . ?
O46 C47 1.251(9) . ?
O51 C52 1.252(8) . ?
O56 C57 1.251(8) . ?
O61 C62 1.258(8) . ?
O66 C67 1.251(9) . ?
O71 C72 1.248(9) . ?
O76 C77 1.254(9) . ?
O81 C82 1.248(9) . ?
N1 C1 1.164(10) . ?
N6 C5 1.314(10) . ?
N6 C7 1.460(11) . ?
N6 C8 1.459(10) . ?
N11 C10 1.298(10) . ?
N11 C12 1.458(11) . ?
N11 C13 1.472(9) . ?
N16 C15 1.304(9) . ?
N16 C17 1.467(9) . ?
N16 C18 1.465(9) . ?
N21 C20 1.308(9) . ?
N21 C22 1.457(10) . ?
N21 C23 1.470(10) . ?
N26 C25 1.310(9) . ?
N26 C27 1.460(9) . ?
N26 C28 1.451(10) . ?
N31 C30 1.306(9) . ?
N31 C32 1.456(10) . ?
N31 C33 1.460(10) . ?
N36 C35 1.308(9) . ?
N36 C37 1.455(10) . ?
N36 C38 1.457(9) . ?
N40 C40 1.172(10) . ?
N41 C41 1.166(9) . ?
N42 C42 1.171(9) . ?
N43 C43 1.154(9) . ?
N44 C44 1.165(9) . ?
N48 C47 1.296(10) . ?
N48 C49 1.467(11) . ?
N48 C50 1.469(10) . ?
N53 C52 1.313(9) . ?
N53 C54 1.466(10) . ?
N53 C55 1.461(10) . ?
N58 C57 1.310(9) . ?
N58 C59 1.456(10) . ?
N58 C60 1.456(9) . ?
N63 C62 1.311(9) . ?
N63 C64 1.441(9) . ?
N63 C65 1.470(9) . ?
N68 C67 1.309(9) . ?
N68 C69 1.464(9) . ?
N68 C70 1.457(10) . ?
N73 C72 1.313(9) . ?
N73 C74 1.457(10) . ?
N73 C75 1.458(10) . ?
N78 C77 1.298(10) . ?
N78 C79 1.445(11) . ?
N78 C80 1.468(10) . ?
N83 C82 1.309(10) . ?
N83 C84 1.455(10) . ?
N83 C85 1.464(10) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 H47 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 H57 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 H67 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C72 H72 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C77 H77 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
U4 O1 1.783(6) . ?
U4 O2 1.769(6) . ?
U4 N86 2.466(7) . ?
U4 N87 2.441(7) . ?
U4 N88 2.466(8) . ?
U4 N89 2.465(7) . ?
U4 N90 2.464(7) . ?
S86 C86 1.630(9) . ?
S87 C87 1.627(8) . ?
S88 C88 1.630(9) . ?
S89 C89 1.623(9) . ?
S90 C90 1.626(8) . ?
N86 C86 1.164(11) . ?
N87 C87 1.155(10) . ?
N88 C88 1.162(11) . ?
N89 C89 1.167(11) . ?
N90 C90 1.158(10) . ?

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
O9 U1 O4 66.63(17) . . ?
O9 U1 O19 64.98(17) . . ?
O9 U1 O34 133.64(18) . . ?
O9 U1 N1 71.4(2) . . ?
O14 U1 O4 136.62(16) . . ?
O14 U1 O9 77.15(18) . . ?
O14 U1 O19 67.20(17) . . ?
O14 U1 O24 135.40(17) . . ?
O14 U1 O34 72.23(17) . . ?
O14 U1 N1 76.9(2) . . ?
O19 U1 O4 114.07(17) . . ?
O24 U1 O4 69.15(17) . . ?
O24 U1 O9 89.64(18) . . ?
O24 U1 O19 68.60(17) . . ?
O24 U1 O34 136.33(16) . . ?
O24 U1 N1 138.74(19) . . ?
O29 U1 O4 69.89(16) . . ?
O29 U1 O9 136.43(17) . . ?
O29 U1 O14 142.24(16) . . ?
O29 U1 O19 134.99(16) . . ?
O29 U1 O24 72.34(17) . . ?
O29 U1 O34 70.79(16) . . ?
O29 U1 N1 96.2(2) . . ?
O34 U1 O4 117.29(17) . . ?
O34 U1 O19 128.34(17) . . ?
O34 U1 N1 68.34(19) . . ?
O39 U1 O4 141.12(16) . . ?
O39 U1 O9 136.55(17) . . ?
O39 U1 O14 82.03(17) . . ?
O39 U1 O19 71.86(17) . . ?
O39 U1 O24 79.08(17) . . ?
O39 U1 O29 79.69(16) . . ?
O39 U1 O34 72.09(16) . . ?
O39 U1 N1 139.18(19) . . ?
N1 U1 O4 69.69(19) . . ?
N1 U1 O19 128.0(2) . . ?
O39 U2 O45 178.9(2) . . ?
O39 U2 N40 89.7(2) . . ?
O39 U2 N41 90.1(2) . . ?
O39 U2 N42 91.2(2) . . ?
O39 U2 N43 88.9(2) . . ?
O39 U2 N44 90.5(2) . . ?
O45 U2 N40 90.2(2) . . ?
O45 U2 N41 88.8(2) . . ?
O45 U2 N42 88.2(2) . . ?
O45 U2 N43 91.8(2) . . ?
O45 U2 N44 90.5(2) . . ?
N40 U2 N41 72.5(2) . . ?
N40 U2 N42 143.7(2) . . ?
N40 U2 N43 143.4(2) . . ?
N40 U2 N44 71.6(2) . . ?
N41 U2 N42 71.2(2) . . ?
N41 U2 N43 144.1(2) . . ?
N41 U2 N44 144.1(2) . . ?
N42 U2 N43 72.9(2) . . ?
N42 U2 N44 144.6(2) . . ?
N44 U2 N43 71.8(2) . . ?
O45 U3 O46 81.91(17) . . ?
O45 U3 O51 72.93(16) . . ?
O45 U3 O56 75.43(17) . . ?
O45 U3 O61 79.08(16) . . ?
O45 U3 O66 74.27(16) . . ?
O45 U3 O71 142.24(17) . . ?
O45 U3 O76 136.63(17) . . ?
O45 U3 O81 137.32(17) . . ?
O46 U3 O51 70.87(16) . . ?
O46 U3 O56 137.91(17) . . ?
O46 U3 O61 137.16(17) . . ?
O46 U3 O66 69.10(17) . . ?
O46 U3 O71 81.84(17) . . ?
O46 U3 O76 75.25(18) . . ?
O46 U3 O81 140.43(17) . . ?
O51 U3 O66 130.84(16) . . ?
O51 U3 O81 110.24(17) . . ?
O56 U3 O51 68.78(16) . . ?
O56 U3 O66 134.24(16) . . ?
O56 U3 O71 135.60(17) . . ?
O56 U3 O81 67.37(17) . . ?
O61 U3 O51 136.42(16) . . ?
O61 U3 O56 72.30(17) . . ?
O61 U3 O66 68.90(17) . . ?
O61 U3 O71 90.31(18) . . ?
O61 U3 O81 70.46(17) . . ?
O66 U3 O81 118.74(16) . . ?
O71 U3 O51 131.68(17) . . ?
O71 U3 O66 68.12(17) . . ?
O71 U3 O81 68.34(17) . . ?
O76 U3 O51 64.94(17) . . ?
O76 U3 O56 97.77(18) . . ?
O76 U3 O61 140.56(17) . . ?
O76 U3 O66 127.69(18) . . ?
O76 U3 O71 70.02(18) . . ?
O76 U3 O81 70.54(18) . . ?
C5 O4 U1 130.6(5) . . ?
C10 O9 U1 139.1(5) . . ?
C15 O14 U1 130.4(5) . . ?
C20 O19 U1 132.4(5) . . ?
C25 O24 U1 136.9(5) . . ?
C30 O29 U1 136.3(5) . . ?
C35 O34 U1 132.6(5) . . ?
U2 O39 U1 172.9(3) . . ?
U2 O45 U3 178.2(3) . . ?
C47 O46 U3 137.4(5) . . ?
C52 O51 U3 132.9(5) . . ?
C57 O56 U3 133.6(5) . . ?
C62 O61 U3 137.6(5) . . ?
C67 O66 U3 134.9(4) . . ?
C72 O71 U3 142.6(5) . . ?
C77 O76 U3 133.6(5) . . ?
C82 O81 U3 128.4(5) . . ?
C1 N1 U1 162.0(6) . . ?
C5 N6 C7 120.7(7) . . ?
C5 N6 C8 122.4(7) . . ?
C8 N6 C7 116.9(7) . . ?
C10 N11 C12 121.5(7) . . ?
C10 N11 C13 121.9(7) . . ?
C12 N11 C13 116.6(7) . . ?
C15 N16 C17 121.5(6) . . ?
C15 N16 C18 121.8(6) . . ?
C18 N16 C17 116.7(6) . . ?
C20 N21 C22 120.5(7) . . ?
C20 N21 C23 121.9(7) . . ?
C22 N21 C23 117.6(7) . . ?
C25 N26 C27 120.6(7) . . ?
C25 N26 C28 122.2(7) . . ?
C28 N26 C27 117.2(6) . . ?
C30 N31 C32 123.5(6) . . ?
C30 N31 C33 120.9(6) . . ?
C32 N31 C33 115.5(6) . . ?
C35 N36 C37 120.9(6) . . ?
C35 N36 C38 121.4(7) . . ?
C37 N36 C38 117.6(6) . . ?
C40 N40 U2 177.7(6) . . ?
C41 N41 U2 167.8(6) . . ?
C42 N42 U2 176.2(6) . . ?
C43 N43 U2 170.5(6) . . ?
C44 N44 U2 165.5(6) . . ?
C47 N48 C49 121.6(7) . . ?
C47 N48 C50 121.6(7) . . ?
C49 N48 C50 116.6(7) . . ?
C52 N53 C54 121.7(7) . . ?
C52 N53 C55 120.6(7) . . ?
C55 N53 C54 117.6(6) . . ?
C57 N58 C59 121.3(6) . . ?
C57 N58 C60 121.3(7) . . ?
C59 N58 C60 117.3(6) . . ?
C62 N63 C64 122.4(6) . . ?
C62 N63 C65 120.4(6) . . ?
C64 N63 C65 117.2(6) . . ?
C67 N68 C69 122.2(7) . . ?
C67 N68 C70 122.1(6) . . ?
C70 N68 C69 115.6(6) . . ?
C72 N73 C74 121.6(7) . . ?
C72 N73 C75 121.5(7) . . ?
C74 N73 C75 116.8(6) . . ?
C77 N78 C79 122.8(7) . . ?
C77 N78 C80 119.4(7) . . ?
C79 N78 C80 117.7(7) . . ?
C82 N83 C84 121.5(7) . . ?
C82 N83 C85 122.8(7) . . ?
C84 N83 C85 115.6(7) . . ?
N1 C1 S1 178.8(8) . . ?
O4 C5 N6 124.8(7) . . ?
O4 C5 H5 117.6 . . ?
N6 C5 H5 117.6 . . ?
N6 C7 H7A 109.5 . . ?
N6 C7 H7B 109.5 . . ?
N6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O9 C10 N11 123.5(7) . . ?
O9 C10 H10 118.2 . . ?
N11 C10 H10 118.2 . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
N11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 H13A 109.5 . . ?
N11 C13 H13B 109.5 . . ?
N11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O14 C15 N16 123.6(7) . . ?
O14 C15 H15 118.2 . . ?
N16 C15 H15 118.2 . . ?
N16 C17 H17A 109.5 . . ?
N16 C17 H17B 109.5 . . ?
N16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N16 C18 H18A 109.5 . . ?
N16 C18 H18B 109.5 . . ?
N16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O19 C20 N21 124.2(7) . . ?
O19 C20 H20 117.9 . . ?
N21 C20 H20 117.9 . . ?
N21 C22 H22A 109.5 . . ?
N21 C22 H22B 109.5 . . ?
N21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N21 C23 H23A 109.5 . . ?
N21 C23 H23B 109.5 . . ?
N21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O24 C25 N26 124.0(7) . . ?
O24 C25 H25 118.0 . . ?
N26 C25 H25 118.0 . . ?
N26 C27 H27A 109.5 . . ?
N26 C27 H27B 109.5 . . ?
N26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N26 C28 H28A 109.5 . . ?
N26 C28 H28B 109.5 . . ?
N26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O29 C30 N31 124.0(7) . . ?
O29 C30 H30 118.0 . . ?
N31 C30 H30 118.0 . . ?
N31 C32 H32A 109.5 . . ?
N31 C32 H32B 109.5 . . ?
N31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N31 C33 H33A 109.5 . . ?
N31 C33 H33B 109.5 . . ?
N31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O34 C35 N36 124.2(7) . . ?
O34 C35 H35 117.9 . . ?
N36 C35 H35 117.9 . . ?
N36 C37 H37A 109.5 . . ?
N36 C37 H37B 109.5 . . ?
N36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N36 C38 H38A 109.5 . . ?
N36 C38 H38B 109.5 . . ?
N36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N40 C40 S40 179.3(7) . . ?
N41 C41 S41 179.5(7) . . ?
N42 C42 S42 178.3(7) . . ?
N43 C43 S43 179.1(8) . . ?
N44 C44 S44 179.9(8) . . ?
O46 C47 N48 123.4(7) . . ?
O46 C47 H47 118.3 . . ?
N48 C47 H47 118.3 . . ?
N48 C49 H49A 109.5 . . ?
N48 C49 H49B 109.5 . . ?
N48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N48 C50 H50A 109.5 . . ?
N48 C50 H50B 109.5 . . ?
N48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O51 C52 N53 123.2(7) . . ?
O51 C52 H52 118.4 . . ?
N53 C52 H52 118.4 . . ?
N53 C54 H54A 109.5 . . ?
N53 C54 H54B 109.5 . . ?
N53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N53 C55 H55A 109.5 . . ?
N53 C55 H55B 109.5 . . ?
N53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O56 C57 N58 123.8(7) . . ?
O56 C57 H57 118.1 . . ?
N58 C57 H57 118.1 . . ?
N58 C59 H59A 109.5 . . ?
N58 C59 H59B 109.5 . . ?
N58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N58 C60 H60A 109.5 . . ?
N58 C60 H60B 109.5 . . ?
N58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O61 C62 N63 122.9(7) . . ?
O61 C62 H62 118.5 . . ?
N63 C62 H62 118.5 . . ?
N63 C64 H64A 109.5 . . ?
N63 C64 H64B 109.5 . . ?
N63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N63 C65 H65A 109.5 . . ?
N63 C65 H65B 109.5 . . ?
N63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O66 C67 N68 123.8(7) . . ?
O66 C67 H67 118.1 . . ?
N68 C67 H67 118.1 . . ?
N68 C69 H69A 109.5 . . ?
N68 C69 H69B 109.5 . . ?
N68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N68 C70 H70A 109.5 . . ?
N68 C70 H70B 109.5 . . ?
N68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O71 C72 N73 124.0(7) . . ?
O71 C72 H72 118.0 . . ?
N73 C72 H72 118.0 . . ?
N73 C74 H74A 109.5 . . ?
N73 C74 H74B 109.5 . . ?
N73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N73 C75 H75A 109.5 . . ?
N73 C75 H75B 109.5 . . ?
N73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O76 C77 N78 123.3(8) . . ?
O76 C77 H77 118.4 . . ?
N78 C77 H77 118.4 . . ?
N78 C79 H79A 109.5 . . ?
N78 C79 H79B 109.5 . . ?
N78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N78 C80 H80A 109.5 . . ?
N78 C80 H80B 109.5 . . ?
N78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O81 C82 N83 124.8(7) . . ?
O81 C82 H82 117.6 . . ?
N83 C82 H82 117.6 . . ?
N83 C84 H84A 109.5 . . ?
N83 C84 H84B 109.5 . . ?
N83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N83 C85 H85A 109.5 . . ?
N83 C85 H85B 109.5 . . ?
N83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O1 U4 N86 90.7(3) . . ?
O1 U4 N87 91.1(3) . . ?
O1 U4 N88 86.3(3) . . ?
O1 U4 N89 94.5(3) . . ?
O1 U4 N90 88.3(3) . . ?
O2 U4 O1 179.3(3) . . ?
O2 U4 N86 88.7(3) . . ?
O2 U4 N87 88.4(3) . . ?
O2 U4 N88 94.0(3) . . ?
O2 U4 N89 86.2(3) . . ?
O2 U4 N90 91.8(3) . . ?
N87 U4 N86 72.1(2) . . ?
N87 U4 N88 71.3(2) . . ?
N87 U4 N89 143.4(2) . . ?
N87 U4 N90 144.3(2) . . ?
N88 U4 N86 143.1(2) . . ?
N89 U4 N86 143.8(2) . . ?
N89 U4 N88 73.1(2) . . ?
N90 U4 N86 72.3(2) . . ?
N90 U4 N88 144.2(2) . . ?
N90 U4 N89 72.1(2) . . ?
C86 N86 U4 175.0(7) . . ?
C87 N87 U4 164.8(7) . . ?
C88 N88 U4 166.7(8) . . ?
C89 N89 U4 157.7(7) . . ?
C90 N90 U4 174.6(7) . . ?
N86 C86 S86 178.4(9) . . ?
N87 C87 S87 179.4(8) . . ?
N88 C88 S88 178.5(8) . . ?
N89 C89 S89 178.4(9) . . ?
N90 C90 S90 178.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O4 C5 N6 -131.2(7) . . . . ?
U1 O9 C10 N11 -143.3(6) . . . . ?
U1 O14 C15 N16 -166.7(5) . . . . ?
U1 O19 C20 N21 -159.8(5) . . . . ?
U1 O24 C25 N26 -167.2(5) . . . . ?
U1 O29 C30 N31 173.2(5) . . . . ?
U1 O34 C35 N36 -164.2(5) . . . . ?
U3 O46 C47 N48 172.9(5) . . . . ?
U3 O51 C52 N53 157.1(5) . . . . ?
U3 O56 C57 N58 -178.5(5) . . . . ?
U3 O61 C62 N63 175.8(5) . . . . ?
U3 O66 C67 N68 161.5(5) . . . . ?
U3 O71 C72 N73 -157.0(6) . . . . ?
U3 O76 C77 N78 146.0(6) . . . . ?
U3 O81 C82 N83 -144.6(6) . . . . ?
C7 N6 C5 O4 0.1(12) . . . . ?
C8 N6 C5 O4 -178.8(7) . . . . ?
C12 N11 C10 O9 4.8(12) . . . . ?
C13 N11 C10 O9 -175.5(7) . . . . ?
C17 N16 C15 O14 -177.0(7) . . . . ?
C18 N16 C15 O14 2.7(11) . . . . ?
C22 N21 C20 O19 177.9(8) . . . . ?
C23 N21 C20 O19 -3.3(12) . . . . ?
C27 N26 C25 O24 -179.4(7) . . . . ?
C28 N26 C25 O24 -0.4(11) . . . . ?
C32 N31 C30 O29 1.6(11) . . . . ?
C33 N31 C30 O29 178.3(7) . . . . ?
C37 N36 C35 O34 -0.6(11) . . . . ?
C38 N36 C35 O34 -176.5(7) . . . . ?
C49 N48 C47 O46 2.1(12) . . . . ?
C50 N48 C47 O46 177.0(7) . . . . ?
C54 N53 C52 O51 1.7(11) . . . . ?
C55 N53 C52 O51 177.4(7) . . . . ?
C59 N58 C57 O56 -1.1(11) . . . . ?
C60 N58 C57 O56 177.6(7) . . . . ?
C64 N63 C62 O61 -1.4(11) . . . . ?
C65 N63 C62 O61 -177.9(7) . . . . ?
C69 N68 C67 O66 1.5(11) . . . . ?
C70 N68 C67 O66 179.7(7) . . . . ?
C74 N73 C72 O71 -2.0(13) . . . . ?
C75 N73 C72 O71 175.2(8) . . . . ?
C79 N78 C77 O76 -4.7(13) . . . . ?
C80 N78 C77 O76 178.4(7) . . . . ?
C84 N83 C82 O81 -0.6(12) . . . . ?
C85 N83 C82 O81 -177.1(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id SNN119
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Instrument limitation.
;
_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Resid. Dens.  1.82A   From C49             2.88 eA-3  
RESPONSE: Artefact that could not be modelled or eliminated.
;
_vrf_PLAT972_2                   
;
PROBLEM: Check Calcd Resid. Dens.  1.83A   From C86            -2.68 eA-3  
RESPONSE: Artefact that could not be modelled or eliminated.
;
