# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_EMM63

# 5. CRYSTAL DATA

_chemical_compound_source        ?
_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_chemical_name_systematic        
; ?
;
_chemical_formula_sum            'C46.50 H57.50 B2 N12 O1 U1'
_chemical_formula_moiety         'C43 H54 B2 N12 O1 U1,0.5(C7 H7)'
_chemical_formula_structural     ?
_chemical_formula_weight         1060.21
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0395(8)
_cell_length_b                   13.5231(9)
_cell_length_c                   17.6638(18)
_cell_angle_alpha                72.590(5)
_cell_angle_beta                 86.210(5)
_cell_angle_gamma                67.426(4)
_cell_volume                     2319.9(3)
_cell_measurement_reflns_used    36165
_cell_measurement_theta_min      3
_cell_measurement_theta_max      72
_cell_formula_units_z            2
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    10.232
_cell_measurement_temperature    150.00(2)
_exptl_crystal_F_000             1068

# 6. DATA COLLECTION

_diffrn_ambient_temperature      150.00(2)
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_measurement_method       ω
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.5359
_exptl_absorpt_correction_T_max  0.6641
_diffrn_reflns_number            36165
_diffrn_measured_fraction_theta_max 0.9590
_diffrn_reflns_theta_full        65.0
_diffrn_measured_fraction_theta_full 0.9590
_reflns_number_total             7556
_reflns_number_gt                7371
_reflns_threshold_expression     >2.0σ(I)
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_max       21
_diffrn_special_details          'mosaicity from Denzo/Scalepack is 1.68'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?

# 7. REFINEMENT DATA


_refine_special_details          
;
Outlier data were removed using a local program based on the method of Prince 
 and Nicholson.


Refinement on F² for ALL reflections except for   0 with very negative F²
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F², conventional R-factors R
are based on F, with F set to zero for negative F². The observed criterion
of F² > 2sigma(F²) is used only for calculating R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.068
_refine_ls_wR_factor_ref         0.180
_refine_ls_wR_factor_gt          0.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7556
_refine_ls_d_res_high            0.85
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_weighting_scheme      'calc '
_refine_ls_weighting_details     
'1/[σ²(Fo²)+(0.1558P)²+2.2566P] where P=(Fo²+2Fc²)/3  '

_refine_ls_shift/su_max          0.001
_refine_diff_density_max         4.81
_refine_diff_density_min         -2.15
_refine_ls_extinction_method     none

# 8. COMPUTING DATA


_computing_data_collection       'Collect (Nonius, 1998)'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_structure_solution    
;
 PATTY (DIRDIF, Beurskins, 2008)
;
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS



loop_
_atom_site_label
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group

U1 0.957295(18) -0.317457(15) 0.723370(12) 0.03592(16) Uani 1 1 d . . .
O4 0.8473(5) -0.1336(4) 0.7050(4) 0.0464(12) Uani 1 1 d . . .
N2 0.7816(7) -0.4874(5) 0.7391(4) 0.0423(14) Uani 1 1 d . . .
N11 1.1636(6) -0.2727(5) 0.6997(4) 0.0422(14) Uani 1 1 d . . .
N12 1.2497(6) -0.2964(5) 0.7602(4) 0.0441(14) Uani 1 1 d . . .
N21 0.9807(7) -0.2898(6) 0.8595(4) 0.0460(15) Uani 1 1 d . . .
N22 1.0955(7) -0.2816(5) 0.8751(4) 0.0461(15) Uani 1 1 d . . .
N31 1.1553(6) -0.4942(5) 0.8163(4) 0.0379(13) Uani 1 1 d . . .
N32 1.2392(6) -0.4715(5) 0.8571(4) 0.0384(13) Uani 1 1 d . . .
N61 1.0339(6) -0.4617(5) 0.6430(4) 0.0433(14) Uani 1 1 d . . .
N62 0.9482(6) -0.5079(5) 0.6308(4) 0.0419(14) Uani 1 1 d . . .
N71 0.8472(6) -0.4588(5) 0.7878(4) 0.0420(14) Uani 1 1 d . . .
N81 0.7882(7) -0.2615(6) 0.6046(4) 0.0457(15) Uani 1 1 d . . .
N82 0.7340(8) -0.3384(7) 0.6040(4) 0.0413(16) Uani 1 1 d . . .
C4 0.7883(9) -0.0335(7) 0.7177(5) 0.0492(19) Uani 1 1 d . . .
C13 1.3508(8) -0.2632(7) 0.7303(6) 0.049(2) Uani 1 1 d . . .
C14 1.3250(9) -0.2154(7) 0.6502(6) 0.053(2) Uani 1 1 d . . .
C15 1.2084(9) -0.2226(7) 0.6322(5) 0.0468(19) Uani 1 1 d . . .
C16 1.4658(9) -0.2802(8) 0.7802(7) 0.064(3) Uani 1 1 d . . .
C17 1.1305(10) -0.1819(8) 0.5547(6) 0.059(2) Uani 1 1 d . . .
C1S 0.4521(13) 0.9537(10) 0.0561(8) 0.079(3) Uani 1 1 d . . .
C23 1.0740(10) -0.2151(7) 0.9221(5) 0.053(2) Uani 1 1 d . . .
C24 0.9443(11) -0.1799(7) 0.9378(6) 0.058(2) Uani 1 1 d . . .
C25 0.8872(9) -0.2279(7) 0.8959(5) 0.052(2) Uani 1 1 d . . .
C26 1.1767(12) -0.1817(9) 0.9462(6) 0.070(3) Uani 1 1 d . . .
C27 0.7467(9) -0.2157(9) 0.8894(6) 0.062(2) Uani 1 1 d . . .
C2S 0.537(3) 0.967(2) 0.0985(19) 0.090(9) Uani 0.50 1 d P . .
C33 1.3253(7) -0.5679(7) 0.9034(5) 0.0450(17) Uani 1 1 d . . .
C34 1.3018(8) -0.6550(6) 0.8926(5) 0.0427(16) Uani 1 1 d . . .
C35 1.1929(7) -0.6053(6) 0.8380(5) 0.0404(16) Uani 1 1 d . . .
C36 1.4294(9) -0.5738(8) 0.9586(6) 0.059(2) Uani 1 1 d . . .
C37 1.1293(8) -0.6668(6) 0.8101(5) 0.0455(17) Uani 1 1 d . . .
C3S 0.6276(17) 1.0156(17) 0.0787(13) 0.110(6) Uani 1 1 d . . .
C41 0.6501(8) 0.0195(6) 0.7071(5) 0.0451(17) Uani 1 1 d . . .
C42 0.5721(8) -0.0407(7) 0.7009(5) 0.0465(18) Uani 1 1 d . . .
C43 0.4401(8) 0.0056(7) 0.6932(5) 0.0502(19) Uani 1 1 d . . .
C44 0.3722(8) 0.1165(7) 0.6904(6) 0.054(2) Uani 1 1 d . . .
C45 0.4429(9) 0.1800(7) 0.6949(7) 0.058(2) Uani 1 1 d . . .
C46 0.5777(9) 0.1340(7) 0.7019(6) 0.051(2) Uani 1 1 d . . .
C4S 0.366(3) 0.933(2) 0.0166(16) 0.078(6) Uani 0.50 1 d P . .
C51 0.8752(8) 0.0145(7) 0.7402(5) 0.0476(18) Uani 1 1 d . . .
C52 0.8389(9) 0.0838(7) 0.7898(6) 0.055(2) Uani 1 1 d . . .
C53 0.9249(11) 0.1262(8) 0.8102(7) 0.067(3) Uani 1 1 d . . .
C54 1.0501(11) 0.0966(8) 0.7835(9) 0.079(4) Uani 1 1 d . . .
C55 1.0850(10) 0.0321(9) 0.7339(10) 0.090(4) Uani 1 1 d . . .
C56 1.0020(10) -0.0112(8) 0.7139(8) 0.070(3) Uani 1 1 d . . .
C5S 0.461(2) 1.001(2) -0.0367(19) 0.065(6) Uani 0.50 1 d P . .
C63 1.0121(8) -0.5939(6) 0.5994(5) 0.0433(17) Uani 1 1 d . . .
C65 1.1508(8) -0.5197(7) 0.6198(5) 0.0444(17) Uani 1 1 d . . .
C66 0.9505(10) -0.6630(7) 0.5791(6) 0.058(2) Uani 1 1 d . . .
C67 1.2701(8) -0.4940(7) 0.6266(6) 0.0522(19) Uani 1 1 d . . .
C72 1.1421(8) -0.6031(7) 0.5916(5) 0.0473(18) Uani 1 1 d . . .
C73 0.7248(8) -0.5560(7) 0.7841(5) 0.0484(19) Uani 1 1 d . . .
C74 0.7544(8) -0.5719(7) 0.8618(5) 0.0493(18) Uani 1 1 d . . .
C75 0.8300(7) -0.5117(6) 0.8619(5) 0.0402(16) Uani 1 1 d . . .
C76 0.6420(11) -0.6007(9) 0.7517(7) 0.070(3) Uani 1 1 d . . .
C77 0.8934(9) -0.5081(7) 0.9334(5) 0.0497(19) Uani 1 1 d . . .
C83 0.6304(8) -0.2896(8) 0.5483(5) 0.050(2) Uani 1 1 d . . .
C84 0.6175(8) -0.1781(7) 0.5136(5) 0.0495(19) Uani 1 1 d . . .
C85 0.7185(8) -0.1649(7) 0.5490(5) 0.0505(19) Uani 1 1 d . . .
C86 0.5527(10) -0.3512(10) 0.5322(7) 0.057(3) Uani 1 1 d . . .
C87 0.7509(9) -0.0652(7) 0.5282(6) 0.057(2) Uani 1 1 d . . .
B1 1.2286(10) -0.3505(8) 0.8472(6) 0.045(2) Uani 1 1 d . . .
B2 0.7998(9) -0.4631(8) 0.6475(6) 0.0435(19) Uani 1 1 d . . .
H1 1.3005 -0.3551 0.8813 0.054 Uiso 1 1 calc R . .
H2 0.7570 -0.5039 0.6269 0.052 Uiso 1 1 calc R . .
H14 1.3767 -0.1833 0.6138 0.064 Uiso 1 1 calc R . .
H24 0.9010 -0.1331 0.9700 0.070 Uiso 1 1 calc R . .
H34 1.3490 -0.7329 0.9169 0.051 Uiso 1 1 calc R . .
H42 0.6151 -0.1170 0.7022 0.056 Uiso 1 1 calc R . .
H43 0.3927 -0.0386 0.6895 0.060 Uiso 1 1 calc R . .
H44 0.2790 0.1485 0.6855 0.065 Uiso 1 1 calc R . .
H45 0.3977 0.2563 0.6933 0.070 Uiso 1 1 calc R . .
H46 0.6239 0.1800 0.7032 0.061 Uiso 1 1 calc R . .
H52 0.7538 0.1023 0.8100 0.066 Uiso 1 1 calc R . .
H53 0.8973 0.1752 0.8424 0.080 Uiso 1 1 calc R . .
H54 1.1113 0.1212 0.7996 0.095 Uiso 1 1 calc R . .
H55 1.1691 0.0163 0.7124 0.108 Uiso 1 1 calc R . .
H56 1.0318 -0.0597 0.6814 0.084 Uiso 1 1 calc R . .
H72 1.2106 -0.6552 0.5714 0.057 Uiso 1 1 calc R . .
H74 0.7278 -0.6162 0.9070 0.059 Uiso 1 1 calc R . .
H84 0.5532 -0.1224 0.4740 0.059 Uiso 1 1 calc R . .
H16A 1.5280 -0.2547 0.7460 0.097 Uiso 1 1 calc R . .
H16B 1.5092 -0.3601 0.8090 0.097 Uiso 1 1 calc R . .
H16C 1.4353 -0.2372 0.8184 0.097 Uiso 1 1 calc R . .
H17A 1.0618 -0.2125 0.5613 0.088 Uiso 1 1 calc R . .
H17B 1.1889 -0.2067 0.5141 0.088 Uiso 1 1 calc R . .
H17C 1.0899 -0.0998 0.5382 0.088 Uiso 1 1 calc R . .
H26A 1.2599 -0.2468 0.9601 0.105 Uiso 1 1 calc R . .
H26B 1.1489 -0.1538 0.9923 0.105 Uiso 1 1 calc R . .
H26C 1.1885 -0.1225 0.9020 0.105 Uiso 1 1 calc R . .
H27A 0.7328 -0.2350 0.8423 0.093 Uiso 1 1 calc R . .
H27B 0.6883 -0.1381 0.8846 0.093 Uiso 1 1 calc R . .
H27C 0.7275 -0.2661 0.9369 0.093 Uiso 1 1 calc R . .
H36A 1.4868 -0.6523 0.9829 0.088 Uiso 1 1 calc R . .
H36B 1.3868 -0.5403 1.0004 0.088 Uiso 1 1 calc R . .
H36C 1.4817 -0.5325 0.9282 0.088 Uiso 1 1 calc R . .
H37A 1.0859 -0.7016 0.8542 0.068 Uiso 1 1 calc R . .
H37B 1.1956 -0.7250 0.7907 0.068 Uiso 1 1 calc R . .
H37C 1.0639 -0.6146 0.7670 0.068 Uiso 1 1 calc R . .
H66A 0.9098 -0.6954 0.6258 0.087 Uiso 1 1 calc R . .
H66B 1.0177 -0.7235 0.5621 0.087 Uiso 1 1 calc R . .
H66C 0.8833 -0.6161 0.5358 0.087 Uiso 1 1 calc R . .
H67A 1.2619 -0.4235 0.5862 0.078 Uiso 1 1 calc R . .
H67B 1.3489 -0.5548 0.6185 0.078 Uiso 1 1 calc R . .
H67C 1.2772 -0.4867 0.6795 0.078 Uiso 1 1 calc R . .
H76A 0.5620 -0.5385 0.7247 0.106 Uiso 1 1 calc R . .
H76B 0.6182 -0.6535 0.7953 0.106 Uiso 1 1 calc R . .
H76C 0.6913 -0.6393 0.7138 0.106 Uiso 1 1 calc R . .
H77A 0.9647 -0.5807 0.9566 0.075 Uiso 1 1 calc R . .
H77B 0.8278 -0.4922 0.9729 0.075 Uiso 1 1 calc R . .
H77C 0.9289 -0.4492 0.9173 0.075 Uiso 1 1 calc R . .
H86A 0.6085 -0.4094 0.5087 0.086 Uiso 1 1 calc R . .
H86B 0.4777 -0.2986 0.4952 0.086 Uiso 1 1 calc R . .
H86C 0.5208 -0.3861 0.5821 0.086 Uiso 1 1 calc R . .
H87A 0.7792 -0.0566 0.5765 0.086 Uiso 1 1 calc R . .
H87B 0.6733 0.0011 0.5029 0.086 Uiso 1 1 calc R . .
H87C 0.8220 -0.0733 0.4914 0.086 Uiso 1 1 calc R . .


# 10. MOLECULAR GEOMETRY


_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_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O4 2.240(5) . . ?
U1 N11 2.551(6) . . ?
U1 N21 2.586(7) . . ?
U1 N71 2.594(6) . . ?
U1 N61 2.602(6) . . ?
U1 N81 2.634(7) . . ?
U1 N31 2.703(6) . . ?
O4 C4 1.339(10) . . ?
N2 C73 1.351(11) . . ?
N2 N71 1.382(9) . . ?
N2 B2 1.566(11) . . ?
N11 C15 1.350(11) . . ?
N11 N12 1.359(9) . . ?
N12 C13 1.375(11) . . ?
N12 B1 1.536(13) . . ?
N21 C25 1.323(11) . . ?
N21 N22 1.366(10) . . ?
N22 C23 1.346(11) . . ?
N22 B1 1.549(12) . . ?
N31 C35 1.331(10) . . ?
N31 N32 1.384(8) . . ?
N32 C33 1.337(10) . . ?
N32 B1 1.551(11) . . ?
N61 C65 1.341(10) . . ?
N61 N62 1.376(9) . . ?
N62 C63 1.365(10) . . ?
N62 B2 1.555(11) . . ?
N71 C75 1.331(11) . . ?
N81 C85 1.351(11) . . ?
N81 N82 1.388(10) . . ?
N82 C83 1.376(11) . . ?
N82 B2 1.524(12) . . ?
C4 C41 1.413(12) . . ?
C4 C51 1.477(12) . . ?
C13 C14 1.365(14) . . ?
C13 C16 1.498(13) . . ?
C14 C15 1.392(13) . . ?
C14 H14 0.9500 . . ?
C15 C17 1.502(13) . . ?
C16 H16A 0.9800 . . ?
C16 H16B 0.9800 . . ?
C16 H16C 0.9800 . . ?
C17 H17A 0.9800 . . ?
C17 H17B 0.9800 . . ?
C17 H17C 0.9800 . . ?
C1S C5S 1.30(3) . 2_675 ?
C1S C2S 1.33(3) . . ?
C1S C4S 1.37(3) . . ?
C1S C5S 1.58(3) . . ?
C23 C24 1.362(15) . . ?
C23 C26 1.497(14) . . ?
C24 C25 1.424(14) . . ?
C24 H24 0.9500 . . ?
C25 C27 1.504(14) . . ?
C26 H26A 0.9800 . . ?
C26 H26B 0.9800 . . ?
C26 H26C 0.9800 . . ?
C27 H27A 0.9800 . . ?
C27 H27B 0.9800 . . ?
C27 H27C 0.9800 . . ?
C2S C5S 1.05(4) . 2_675 ?
C2S C3S 1.37(4) . . ?
C33 C34 1.367(11) . . ?
C33 C36 1.519(11) . . ?
C34 C35 1.404(11) . . ?
C34 H34 0.9500 . . ?
C35 C37 1.472(11) . . ?
C36 H36A 0.9800 . . ?
C36 H36B 0.9800 . . ?
C36 H36C 0.9800 . . ?
C37 H37A 0.9800 . . ?
C37 H37B 0.9800 . . ?
C37 H37C 0.9800 . . ?
C3S C5S 1.39(3) . 2_675 ?
C3S C4S 1.62(3) . 2_675 ?
C41 C46 1.420(11) . . ?
C41 C42 1.422(11) . . ?
C42 C43 1.345(12) . . ?
C42 H42 0.9500 . . ?
C43 C44 1.383(12) . . ?
C43 H43 0.9500 . . ?
C44 C45 1.385(13) . . ?
C44 H44 0.9500 . . ?
C45 C46 1.373(13) . . ?
C45 H45 0.9500 . . ?
C46 H46 0.9500 . . ?
C4S C3S 1.62(3) . 2_675 ?
C4S C5S 1.71(4) . . ?
C51 C56 1.390(13) . . ?
C51 C52 1.402(13) . . ?
C52 C53 1.395(13) . . ?
C52 H52 0.9500 . . ?
C53 C54 1.377(17) . . ?
C53 H53 0.9500 . . ?
C54 C55 1.354(19) . . ?
C54 H54 0.9500 . . ?
C55 C56 1.372(15) . . ?
C55 H55 0.9500 . . ?
C56 H56 0.9500 . . ?
C5S C2S 1.05(4) . 2_675 ?
C5S C1S 1.30(3) . 2_675 ?
C5S C3S 1.39(3) . 2_675 ?
C5S C5S 1.59(5) . 2_675 ?
C63 C72 1.393(12) . . ?
C63 C66 1.479(12) . . ?
C65 C72 1.397(11) . . ?
C65 C67 1.506(12) . . ?
C66 H66A 0.9800 . . ?
C66 H66B 0.9800 . . ?
C66 H66C 0.9800 . . ?
C67 H67A 0.9800 . . ?
C67 H67B 0.9800 . . ?
C67 H67C 0.9800 . . ?
C72 H72 0.9500 . . ?
C73 C74 1.366(13) . . ?
C73 C76 1.493(13) . . ?
C74 C75 1.372(11) . . ?
C74 H74 0.9500 . . ?
C75 C77 1.505(12) . . ?
C76 H76A 0.9800 . . ?
C76 H76B 0.9800 . . ?
C76 H76C 0.9800 . . ?
C77 H77A 0.9800 . . ?
C77 H77B 0.9800 . . ?
C77 H77C 0.9800 . . ?
C83 C84 1.402(13) . . ?
C83 C86 1.495(15) . . ?
C84 C85 1.405(13) . . ?
C84 H84 0.9500 . . ?
C85 C87 1.462(13) . . ?
C86 H86A 0.9800 . . ?
C86 H86B 0.9800 . . ?
C86 H86C 0.9800 . . ?
C87 H87A 0.9800 . . ?
C87 H87B 0.9800 . . ?
C87 H87C 0.9800 . . ?
B1 H1 1.0000 . . ?
B2 H2 1.0000 . . ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 U1 N11 86.2(2) . . . ?
O4 U1 N21 75.4(2) . . . ?
N11 U1 N21 81.8(2) . . . ?
O4 U1 N71 120.5(2) . . . ?
N11 U1 N71 149.5(2) . . . ?
N21 U1 N71 90.6(2) . . . ?
O4 U1 N61 140.1(2) . . . ?
N11 U1 N61 93.6(2) . . . ?
N21 U1 N61 144.1(2) . . . ?
N71 U1 N61 75.4(2) . . . ?
O4 U1 N81 77.5(2) . . . ?
N11 U1 N81 120.6(2) . . . ?
N21 U1 N81 143.2(2) . . . ?
N71 U1 N81 82.1(2) . . . ?
N61 U1 N81 68.4(2) . . . ?
O4 U1 N31 140.3(2) . . . ?
N11 U1 N31 72.73(19) . . . ?
N21 U1 N31 68.7(2) . . . ?
N71 U1 N31 77.03(19) . . . ?
N61 U1 N31 75.89(19) . . . ?
N81 U1 N31 142.13(19) . . . ?
C4 O4 U1 162.7(6) . . . ?
C73 N2 N71 109.5(6) . . . ?
C73 N2 B2 126.6(6) . . . ?
N71 N2 B2 122.7(6) . . . ?
C15 N11 N12 107.3(6) . . . ?
C15 N11 U1 130.8(5) . . . ?
N12 N11 U1 121.9(5) . . . ?
N11 N12 C13 109.3(7) . . . ?
N11 N12 B1 122.3(6) . . . ?
C13 N12 B1 128.4(7) . . . ?
C25 N21 N22 107.7(7) . . . ?
C25 N21 U1 126.8(6) . . . ?
N22 N21 U1 115.8(5) . . . ?
C23 N22 N21 109.7(7) . . . ?
C23 N22 B1 127.9(8) . . . ?
N21 N22 B1 122.1(6) . . . ?
C35 N31 N32 106.7(6) . . . ?
C35 N31 U1 135.7(5) . . . ?
N32 N31 U1 117.4(4) . . . ?
C33 N32 N31 109.2(6) . . . ?
C33 N32 B1 128.2(7) . . . ?
N31 N32 B1 122.6(6) . . . ?
C65 N61 N62 106.8(6) . . . ?
C65 N61 U1 133.8(5) . . . ?
N62 N61 U1 118.3(4) . . . ?
C63 N62 N61 109.7(6) . . . ?
C63 N62 B2 126.4(6) . . . ?
N61 N62 B2 123.9(6) . . . ?
C75 N71 N2 106.0(6) . . . ?
C75 N71 U1 135.2(5) . . . ?
N2 N71 U1 118.7(5) . . . ?
C85 N81 N82 106.7(7) . . . ?
C85 N81 U1 135.0(6) . . . ?
N82 N81 U1 117.0(5) . . . ?
C83 N82 N81 110.2(7) . . . ?
C83 N82 B2 126.0(8) . . . ?
N81 N82 B2 122.8(7) . . . ?
O4 C4 C41 118.8(8) . . . ?
O4 C4 C51 116.4(7) . . . ?
C41 C4 C51 124.8(7) . . . ?
C14 C13 N12 107.4(7) . . . ?
C14 C13 C16 128.9(8) . . . ?
N12 C13 C16 123.6(9) . . . ?
C13 C14 C15 106.9(7) . . . ?
C13 C14 H14 126.60 . . . ?
C15 C14 H14 126.60 . . . ?
N11 C15 C14 109.1(8) . . . ?
N11 C15 C17 119.9(8) . . . ?
C14 C15 C17 131.0(8) . . . ?
C13 C16 H16A 109.50 . . . ?
C13 C16 H16B 109.50 . . . ?
H16A C16 H16B 109.50 . . . ?
C13 C16 H16C 109.50 . . . ?
H16A C16 H16C 109.50 . . . ?
H16B C16 H16C 109.50 . . . ?
C15 C17 H17A 109.50 . . . ?
C15 C17 H17B 109.50 . . . ?
H17A C17 H17B 109.50 . . . ?
C15 C17 H17C 109.50 . . . ?
H17A C17 H17C 109.50 . . . ?
H17B C17 H17C 109.50 . . . ?
C5S C1S C2S 46.9(17) 2_675 . . ?
C5S C1S C4S 136(2) 2_675 . . ?
C2S C1S C4S 176(2) . . . ?
C5S C1S C5S 66.1(19) 2_675 . . ?
C2S C1S C5S 113(2) . . . ?
C4S C1S C5S 70.3(16) . . . ?
N22 C23 C24 108.1(8) . . . ?
N22 C23 C26 123.8(9) . . . ?
C24 C23 C26 127.9(9) . . . ?
C23 C24 C25 105.9(8) . . . ?
C23 C24 H24 127.10 . . . ?
C25 C24 H24 127.10 . . . ?
N21 C25 C24 108.5(8) . . . ?
N21 C25 C27 121.7(8) . . . ?
C24 C25 C27 129.8(8) . . . ?
C23 C26 H26A 109.50 . . . ?
C23 C26 H26B 109.50 . . . ?
H26A C26 H26B 109.50 . . . ?
C23 C26 H26C 109.50 . . . ?
H26A C26 H26C 109.50 . . . ?
H26B C26 H26C 109.50 . . . ?
C25 C27 H27A 109.50 . . . ?
C25 C27 H27B 109.50 . . . ?
H27A C27 H27B 109.50 . . . ?
C25 C27 H27C 109.50 . . . ?
H27A C27 H27C 109.50 . . . ?
H27B C27 H27C 109.50 . . . ?
C5S C2S C1S 65(2) 2_675 . . ?
C5S C2S C3S 69(3) 2_675 . . ?
C1S C2S C3S 133(3) . . . ?
N32 C33 C34 109.0(7) . . . ?
N32 C33 C36 123.2(7) . . . ?
C34 C33 C36 127.8(8) . . . ?
C33 C34 C35 105.5(7) . . . ?
C33 C34 H34 127.30 . . . ?
C35 C34 H34 127.30 . . . ?
N31 C35 C34 109.6(7) . . . ?
N31 C35 C37 125.4(7) . . . ?
C34 C35 C37 125.0(7) . . . ?
C33 C36 H36A 109.50 . . . ?
C33 C36 H36B 109.50 . . . ?
H36A C36 H36B 109.50 . . . ?
C33 C36 H36C 109.50 . . . ?
H36A C36 H36C 109.50 . . . ?
H36B C36 H36C 109.50 . . . ?
C35 C37 H37A 109.50 . . . ?
C35 C37 H37B 109.50 . . . ?
H37A C37 H37B 109.50 . . . ?
C35 C37 H37C 109.50 . . . ?
H37A C37 H37C 109.50 . . . ?
H37B C37 H37C 109.50 . . . ?
C2S C3S C5S 44.7(16) . . 2_675 ?
C2S C3S C4S 113(2) . . 2_675 ?
C5S C3S C4S 68.7(19) 2_675 . 2_675 ?
C4 C41 C46 124.4(8) . . . ?
C4 C41 C42 121.0(7) . . . ?
C46 C41 C42 114.6(7) . . . ?
C43 C42 C41 122.9(8) . . . ?
C43 C42 H42 118.50 . . . ?
C41 C42 H42 118.50 . . . ?
C42 C43 C44 121.1(8) . . . ?
C42 C43 H43 119.50 . . . ?
C44 C43 H43 119.50 . . . ?
C43 C44 C45 118.7(8) . . . ?
C43 C44 H44 120.70 . . . ?
C45 C44 H44 120.70 . . . ?
C46 C45 C44 120.7(8) . . . ?
C46 C45 H45 119.70 . . . ?
C44 C45 H45 119.70 . . . ?
C45 C46 C41 122.0(8) . . . ?
C45 C46 H46 119.00 . . . ?
C41 C46 H46 119.00 . . . ?
C1S C4S C3S 109.7(19) . . 2_675 ?
C1S C4S C5S 60.7(15) . . . ?
C3S C4S C5S 49.1(13) 2_675 . . ?
C56 C51 C52 116.4(9) . . . ?
C56 C51 C4 120.1(8) . . . ?
C52 C51 C4 123.5(8) . . . ?
C53 C52 C51 121.6(9) . . . ?
C53 C52 H52 119.20 . . . ?
C51 C52 H52 119.20 . . . ?
C54 C53 C52 119.6(10) . . . ?
C54 C53 H53 120.20 . . . ?
C52 C53 H53 120.20 . . . ?
C55 C54 C53 119.2(10) . . . ?
C55 C54 H54 120.40 . . . ?
C53 C54 H54 120.40 . . . ?
C54 C55 C56 121.7(11) . . . ?
C54 C55 H55 119.10 . . . ?
C56 C55 H55 119.10 . . . ?
C55 C56 C51 121.4(10) . . . ?
C55 C56 H56 119.30 . . . ?
C51 C56 H56 119.30 . . . ?
C2S C5S C1S 68(3) 2_675 . 2_675 ?
C2S C5S C3S 67(3) 2_675 . 2_675 ?
C1S C5S C3S 135(3) 2_675 . 2_675 ?
C2S C5S C1S 178(3) 2_675 . . ?
C1S C5S C1S 113.9(19) 2_675 . . ?
C3S C5S C1S 111(2) 2_675 . . ?
C2S C5S C5S 134(4) 2_675 . 2_675 ?
C1S C5S C5S 65.5(18) 2_675 . 2_675 ?
C3S C5S C5S 160(4) 2_675 . 2_675 ?
C1S C5S C5S 48.4(18) . . 2_675 ?
C2S C5S C4S 129(3) 2_675 . . ?
C1S C5S C4S 163(2) 2_675 . . ?
C3S C5S C4S 62.3(16) 2_675 . . ?
C1S C5S C4S 49.0(14) . . . ?
C5S C5S C4S 97(3) 2_675 . . ?
N62 C63 C72 107.5(7) . . . ?
N62 C63 C66 124.6(8) . . . ?
C72 C63 C66 128.0(7) . . . ?
N61 C65 C72 110.3(7) . . . ?
N61 C65 C67 121.6(7) . . . ?
C72 C65 C67 128.1(7) . . . ?
C63 C66 H66A 109.50 . . . ?
C63 C66 H66B 109.50 . . . ?
H66A C66 H66B 109.50 . . . ?
C63 C66 H66C 109.50 . . . ?
H66A C66 H66C 109.50 . . . ?
H66B C66 H66C 109.50 . . . ?
C65 C67 H67A 109.50 . . . ?
C65 C67 H67B 109.50 . . . ?
H67A C67 H67B 109.50 . . . ?
C65 C67 H67C 109.50 . . . ?
H67A C67 H67C 109.50 . . . ?
H67B C67 H67C 109.50 . . . ?
C63 C72 C65 105.7(7) . . . ?
C63 C72 H72 127.20 . . . ?
C65 C72 H72 127.20 . . . ?
N2 C73 C74 107.3(7) . . . ?
N2 C73 C76 124.5(8) . . . ?
C74 C73 C76 128.2(8) . . . ?
C73 C74 C75 106.9(8) . . . ?
C73 C74 H74 126.60 . . . ?
C75 C74 H74 126.60 . . . ?
N71 C75 C74 110.3(7) . . . ?
N71 C75 C77 122.8(7) . . . ?
C74 C75 C77 126.8(7) . . . ?
C73 C76 H76A 109.50 . . . ?
C73 C76 H76B 109.50 . . . ?
H76A C76 H76B 109.50 . . . ?
C73 C76 H76C 109.50 . . . ?
H76A C76 H76C 109.50 . . . ?
H76B C76 H76C 109.50 . . . ?
C75 C77 H77A 109.50 . . . ?
C75 C77 H77B 109.50 . . . ?
H77A C77 H77B 109.50 . . . ?
C75 C77 H77C 109.50 . . . ?
H77A C77 H77C 109.50 . . . ?
H77B C77 H77C 109.50 . . . ?
N82 C83 C84 106.7(8) . . . ?
N82 C83 C86 123.2(9) . . . ?
C84 C83 C86 130.1(8) . . . ?
C83 C84 C85 106.6(7) . . . ?
C83 C84 H84 126.70 . . . ?
C85 C84 H84 126.70 . . . ?
N81 C85 C84 109.9(8) . . . ?
N81 C85 C87 123.2(8) . . . ?
C84 C85 C87 126.8(8) . . . ?
C83 C86 H86A 109.50 . . . ?
C83 C86 H86B 109.50 . . . ?
H86A C86 H86B 109.50 . . . ?
C83 C86 H86C 109.50 . . . ?
H86A C86 H86C 109.50 . . . ?
H86B C86 H86C 109.50 . . . ?
C85 C87 H87A 109.50 . . . ?
C85 C87 H87B 109.50 . . . ?
H87A C87 H87B 109.50 . . . ?
C85 C87 H87C 109.50 . . . ?
H87A C87 H87C 109.50 . . . ?
H87B C87 H87C 109.50 . . . ?
N12 B1 N22 112.5(7) . . . ?
N12 B1 N32 108.9(7) . . . ?
N22 B1 N32 110.8(7) . . . ?
N12 B1 H1 108.20 . . . ?
N22 B1 H1 108.20 . . . ?
N32 B1 H1 108.20 . . . ?
N82 B2 N62 110.6(7) . . . ?
N82 B2 N2 111.2(7) . . . ?
N62 B2 N2 110.4(7) . . . ?
N82 B2 H2 108.20 . . . ?
N62 B2 H2 108.20 . . . ?
N2 B2 H2 108.20 . . . ?

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
N11 U1 O4 C4 -91.2(18) . . . . ?
N21 U1 O4 C4 -8.6(18) . . . . ?
N71 U1 O4 C4 73.3(19) . . . . ?
N61 U1 O4 C4 177.7(17) . . . . ?
N81 U1 O4 C4 146.3(19) . . . . ?
N31 U1 O4 C4 -34(2) . . . . ?
O4 U1 N11 C15 -74.1(7) . . . . ?
N21 U1 N11 C15 -149.8(7) . . . . ?
N71 U1 N11 C15 133.0(7) . . . . ?
N61 U1 N11 C15 66.0(7) . . . . ?
N81 U1 N11 C15 -1.0(7) . . . . ?
N31 U1 N11 C15 140.0(7) . . . . ?
O4 U1 N11 N12 104.2(5) . . . . ?
N21 U1 N11 N12 28.4(5) . . . . ?
N71 U1 N11 N12 -48.8(7) . . . . ?
N61 U1 N11 N12 -115.8(5) . . . . ?
N81 U1 N11 N12 177.3(5) . . . . ?
N31 U1 N11 N12 -41.8(5) . . . . ?
C15 N11 N12 C13 -1.3(8) . . . . ?
U1 N11 N12 C13 -179.9(5) . . . . ?
C15 N11 N12 B1 177.9(7) . . . . ?
U1 N11 N12 B1 -0.7(9) . . . . ?
O4 U1 N21 C25 43.3(7) . . . . ?
N11 U1 N21 C25 131.4(7) . . . . ?
N71 U1 N21 C25 -78.2(7) . . . . ?
N61 U1 N21 C25 -143.7(6) . . . . ?
N81 U1 N21 C25 -0.5(9) . . . . ?
N31 U1 N21 C25 -154.0(7) . . . . ?
O4 U1 N21 N22 -98.4(5) . . . . ?
N11 U1 N21 N22 -10.2(5) . . . . ?
N71 U1 N21 N22 140.2(5) . . . . ?
N61 U1 N21 N22 74.6(6) . . . . ?
N81 U1 N21 N22 -142.2(5) . . . . ?
N31 U1 N21 N22 64.4(5) . . . . ?
C25 N21 N22 C23 0.6(9) . . . . ?
U1 N21 N22 C23 149.1(5) . . . . ?
C25 N21 N22 B1 175.3(8) . . . . ?
U1 N21 N22 B1 -36.1(9) . . . . ?
O4 U1 N31 C35 158.1(6) . . . . ?
N11 U1 N31 C35 -140.9(7) . . . . ?
N21 U1 N31 C35 131.4(7) . . . . ?
N71 U1 N31 C35 35.5(7) . . . . ?
N61 U1 N31 C35 -42.5(7) . . . . ?
N81 U1 N31 C35 -22.8(9) . . . . ?
O4 U1 N31 N32 -17.6(6) . . . . ?
N11 U1 N31 N32 43.4(5) . . . . ?
N21 U1 N31 N32 -44.3(5) . . . . ?
N71 U1 N31 N32 -140.2(5) . . . . ?
N61 U1 N31 N32 141.9(5) . . . . ?
N81 U1 N31 N32 161.5(4) . . . . ?
C35 N31 N32 C33 -0.7(8) . . . . ?
U1 N31 N32 C33 176.2(5) . . . . ?
C35 N31 N32 B1 179.2(7) . . . . ?
U1 N31 N32 B1 -3.9(9) . . . . ?
O4 U1 N61 C65 107.6(8) . . . . ?
N11 U1 N61 C65 19.2(8) . . . . ?
N21 U1 N61 C65 -61.8(9) . . . . ?
N71 U1 N61 C65 -132.0(8) . . . . ?
N81 U1 N61 C65 140.8(8) . . . . ?
N31 U1 N61 C65 -52.0(7) . . . . ?
O4 U1 N61 N62 -86.3(6) . . . . ?
N11 U1 N61 N62 -174.7(5) . . . . ?
N21 U1 N61 N62 104.3(6) . . . . ?
N71 U1 N61 N62 34.1(5) . . . . ?
N81 U1 N61 N62 -53.1(5) . . . . ?
N31 U1 N61 N62 114.1(5) . . . . ?
C65 N61 N62 C63 -0.6(9) . . . . ?
U1 N61 N62 C63 -170.2(5) . . . . ?
C65 N61 N62 B2 -178.0(7) . . . . ?
U1 N61 N62 B2 12.4(9) . . . . ?
C73 N2 N71 C75 0.6(8) . . . . ?
B2 N2 N71 C75 -167.4(7) . . . . ?
C73 N2 N71 U1 -176.2(5) . . . . ?
B2 N2 N71 U1 15.8(9) . . . . ?
O4 U1 N71 C75 -83.8(7) . . . . ?
N11 U1 N71 C75 64.4(9) . . . . ?
N21 U1 N71 C75 -10.5(7) . . . . ?
N61 U1 N71 C75 136.1(7) . . . . ?
N81 U1 N71 C75 -154.3(7) . . . . ?
N31 U1 N71 C75 57.5(7) . . . . ?
O4 U1 N71 N2 91.8(5) . . . . ?
N11 U1 N71 N2 -120.0(6) . . . . ?
N21 U1 N71 N2 165.2(5) . . . . ?
N61 U1 N71 N2 -48.2(5) . . . . ?
N81 U1 N71 N2 21.4(5) . . . . ?
N31 U1 N71 N2 -126.8(5) . . . . ?
O4 U1 N81 C85 22.2(8) . . . . ?
N11 U1 N81 C85 -55.7(8) . . . . ?
N21 U1 N81 C85 65.5(9) . . . . ?
N71 U1 N81 C85 145.9(8) . . . . ?
N61 U1 N81 C85 -136.7(8) . . . . ?
N31 U1 N81 C85 -157.2(7) . . . . ?
O4 U1 N81 N82 -142.3(6) . . . . ?
N11 U1 N81 N82 139.8(5) . . . . ?
N21 U1 N81 N82 -99.0(6) . . . . ?
N71 U1 N81 N82 -18.6(5) . . . . ?
N61 U1 N81 N82 58.8(5) . . . . ?
N31 U1 N81 N82 38.3(7) . . . . ?
C85 N81 N82 C83 -0.3(9) . . . . ?
U1 N81 N82 C83 168.4(5) . . . . ?
C85 N81 N82 B2 168.6(7) . . . . ?
U1 N81 N82 B2 -22.8(9) . . . . ?
U1 O4 C4 C41 -110.9(17) . . . . ?
U1 O4 C4 C51 71(2) . . . . ?
N11 N12 C13 C14 1.6(9) . . . . ?
B1 N12 C13 C14 -177.4(8) . . . . ?
N11 N12 C13 C16 -177.9(8) . . . . ?
B1 N12 C13 C16 3.1(13) . . . . ?
N12 C13 C14 C15 -1.3(9) . . . . ?
C16 C13 C14 C15 178.1(9) . . . . ?
N12 N11 C15 C14 0.5(9) . . . . ?
U1 N11 C15 C14 178.9(5) . . . . ?
N12 N11 C15 C17 -177.5(7) . . . . ?
U1 N11 C15 C17 0.9(11) . . . . ?
C13 C14 C15 N11 0.5(10) . . . . ?
C13 C14 C15 C17 178.2(9) . . . . ?
N21 N22 C23 C24 0.3(10) . . . . ?
B1 N22 C23 C24 -174.0(8) . . . . ?
N21 N22 C23 C26 -175.7(8) . . . . ?
B1 N22 C23 C26 10.0(14) . . . . ?
N22 C23 C24 C25 -1.0(10) . . . . ?
C26 C23 C24 C25 174.7(9) . . . . ?
N22 N21 C25 C24 -1.2(10) . . . . ?
U1 N21 C25 C24 -145.3(6) . . . . ?
N22 N21 C25 C27 178.4(8) . . . . ?
U1 N21 C25 C27 34.3(11) . . . . ?
C23 C24 C25 N21 1.4(10) . . . . ?
C23 C24 C25 C27 -178.2(9) . . . . ?
C4S C1S C2S C5S 149(28) . . . 2_675 ?
C5S C1S C2S C5S 1(3) . . . 2_675 ?
C5S C1S C2S C3S 1(2) 2_675 . . . ?
C4S C1S C2S C3S 150(27) . . . . ?
C5S C1S C2S C3S 2(3) . . . . ?
N31 N32 C33 C34 1.4(9) . . . . ?
B1 N32 C33 C34 -178.5(8) . . . . ?
N31 N32 C33 C36 -178.0(8) . . . . ?
B1 N32 C33 C36 2.1(13) . . . . ?
N32 C33 C34 C35 -1.5(9) . . . . ?
C36 C33 C34 C35 177.9(8) . . . . ?
N32 N31 C35 C34 -0.3(8) . . . . ?
U1 N31 C35 C34 -176.3(5) . . . . ?
N32 N31 C35 C37 178.8(7) . . . . ?
U1 N31 C35 C37 2.8(12) . . . . ?
C33 C34 C35 N31 1.1(9) . . . . ?
C33 C34 C35 C37 -178.0(8) . . . . ?
C1S C2S C3S C5S -1(2) . . . 2_675 ?
C5S C2S C3S C4S 1(2) 2_675 . . 2_675 ?
C1S C2S C3S C4S 0(3) . . . 2_675 ?
O4 C4 C41 C46 -166.0(8) . . . . ?
C51 C4 C41 C46 12.5(14) . . . . ?
O4 C4 C41 C42 14.0(13) . . . . ?
C51 C4 C41 C42 -167.6(8) . . . . ?
C4 C41 C42 C43 178.0(8) . . . . ?
C46 C41 C42 C43 -2.0(12) . . . . ?
C41 C42 C43 C44 0.4(14) . . . . ?
C42 C43 C44 C45 0.6(14) . . . . ?
C43 C44 C45 C46 0.2(15) . . . . ?
C44 C45 C46 C41 -2.0(16) . . . . ?
C4 C41 C46 C45 -177.2(10) . . . . ?
C42 C41 C46 C45 2.8(13) . . . . ?
C5S C1S C4S C3S -3(3) 2_675 . . 2_675 ?
C2S C1S C4S C3S -151(28) . . . 2_675 ?
C5S C1S C4S C3S -1.2(15) . . . 2_675 ?
C5S C1S C4S C5S -2(3) 2_675 . . . ?
C2S C1S C4S C5S -149(28) . . . . ?
O4 C4 C51 C56 29.2(13) . . . . ?
C41 C4 C51 C56 -149.2(10) . . . . ?
O4 C4 C51 C52 -148.7(8) . . . . ?
C41 C4 C51 C52 32.9(14) . . . . ?
C56 C51 C52 C53 1.2(14) . . . . ?
C4 C51 C52 C53 179.2(9) . . . . ?
C51 C52 C53 C54 -2.3(15) . . . . ?
C52 C53 C54 C55 3.9(17) . . . . ?
C53 C54 C55 C56 -5(2) . . . . ?
C54 C55 C56 C51 4(2) . . . . ?
C52 C51 C56 C55 -1.9(17) . . . . ?
C4 C51 C56 C55 -179.9(11) . . . . ?
C5S C1S C5S C2S -165(71) 2_675 . . 2_675 ?
C2S C1S C5S C2S -165(70) . . . 2_675 ?
C4S C1S C5S C2S 17(70) . . . 2_675 ?
C5S C1S C5S C1S 0.001(3) 2_675 . . 2_675 ?
C2S C1S C5S C1S 0(2) . . . 2_675 ?
C4S C1S C5S C1S -178(2) . . . 2_675 ?
C5S C1S C5S C3S 180(3) 2_675 . . 2_675 ?
C2S C1S C5S C3S 179.2(17) . . . 2_675 ?
C4S C1S C5S C3S 1.4(18) . . . 2_675 ?
C2S C1S C5S C5S 0(2) . . . 2_675 ?
C4S C1S C5S C5S -178(2) . . . 2_675 ?
C5S C1S C5S C4S 178(2) 2_675 . . . ?
C2S C1S C5S C4S 177.8(18) . . . . ?
C1S C4S C5S C2S -179(3) . . . 2_675 ?
C3S C4S C5S C2S -1(3) 2_675 . . 2_675 ?
C1S C4S C5S C1S 5(7) . . . 2_675 ?
C3S C4S C5S C1S -176(7) 2_675 . . 2_675 ?
C1S C4S C5S C3S -178.6(19) . . . 2_675 ?
C3S C4S C5S C1S 178.6(19) 2_675 . . . ?
C1S C4S C5S C5S 1.3(16) . . . 2_675 ?
C3S C4S C5S C5S 180(2) 2_675 . . 2_675 ?
N61 N62 C63 C72 0.3(9) . . . . ?
B2 N62 C63 C72 177.6(7) . . . . ?
N61 N62 C63 C66 179.7(8) . . . . ?
B2 N62 C63 C66 -2.9(13) . . . . ?
N62 N61 C65 C72 0.7(9) . . . . ?
U1 N61 C65 C72 167.9(6) . . . . ?
N62 N61 C65 C67 -178.4(8) . . . . ?
U1 N61 C65 C67 -11.2(13) . . . . ?
N62 C63 C72 C65 0.1(9) . . . . ?
C66 C63 C72 C65 -179.3(8) . . . . ?
N61 C65 C72 C63 -0.5(10) . . . . ?
C67 C65 C72 C63 178.5(9) . . . . ?
N71 N2 C73 C74 -0.3(9) . . . . ?
B2 N2 C73 C74 167.1(7) . . . . ?
N71 N2 C73 C76 177.9(8) . . . . ?
B2 N2 C73 C76 -14.8(14) . . . . ?
N2 C73 C74 C75 -0.1(10) . . . . ?
C76 C73 C74 C75 -178.2(9) . . . . ?
N2 N71 C75 C74 -0.7(9) . . . . ?
U1 N71 C75 C74 175.4(6) . . . . ?
N2 N71 C75 C77 176.2(7) . . . . ?
U1 N71 C75 C77 -7.8(12) . . . . ?
C73 C74 C75 N71 0.5(10) . . . . ?
C73 C74 C75 C77 -176.2(8) . . . . ?
N81 N82 C83 C84 -0.9(9) . . . . ?
B2 N82 C83 C84 -169.4(7) . . . . ?
N81 N82 C83 C86 178.9(8) . . . . ?
B2 N82 C83 C86 10.5(14) . . . . ?
N82 C83 C84 C85 1.7(9) . . . . ?
C86 C83 C84 C85 -178.1(9) . . . . ?
N82 N81 C85 C84 1.4(9) . . . . ?
U1 N81 C85 C84 -164.3(6) . . . . ?
N82 N81 C85 C87 -176.1(8) . . . . ?
U1 N81 C85 C87 18.3(13) . . . . ?
C83 C84 C85 N81 -1.9(10) . . . . ?
C83 C84 C85 C87 175.4(9) . . . . ?
N11 N12 B1 N22 -56.7(9) . . . . ?
C13 N12 B1 N22 122.2(8) . . . . ?
N11 N12 B1 N32 66.5(9) . . . . ?
C13 N12 B1 N32 -114.5(8) . . . . ?
C23 N22 B1 N12 -104.1(10) . . . . ?
N21 N22 B1 N12 82.2(9) . . . . ?
C23 N22 B1 N32 133.8(8) . . . . ?
N21 N22 B1 N32 -40.0(11) . . . . ?
C33 N32 B1 N12 118.7(9) . . . . ?
N31 N32 B1 N12 -61.2(10) . . . . ?
C33 N32 B1 N22 -117.0(9) . . . . ?
N31 N32 B1 N22 63.1(10) . . . . ?
C83 N82 B2 N62 120.6(8) . . . . ?
N81 N82 B2 N62 -46.5(10) . . . . ?
C83 N82 B2 N2 -116.3(9) . . . . ?
N81 N82 B2 N2 76.6(9) . . . . ?
C63 N62 B2 N82 -123.0(8) . . . . ?
N61 N62 B2 N82 53.9(10) . . . . ?
C63 N62 B2 N2 113.4(8) . . . . ?
N61 N62 B2 N2 -69.6(9) . . . . ?
C73 N2 B2 N82 121.9(8) . . . . ?
N71 N2 B2 N82 -72.2(9) . . . . ?
C73 N2 B2 N62 -114.8(8) . . . . ?
N71 N2 B2 N62 51.0(9) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 1003448'
