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

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

data_comp7
_database_code_depnum_ccdc_archive 'CCDC 1831852'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C32 H37 B2 I N10 S5 U), C12 H9 N2, 7(C2 H3 N)'
_chemical_formula_sum            'C90 H104 B4 I2 N29 S10 U2'
_chemical_formula_weight         2685.72

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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7351(6)
_cell_length_b                   16.1789(9)
_cell_length_c                   17.9924(10)
_cell_angle_alpha                100.001(2)
_cell_angle_beta                 105.549(2)
_cell_angle_gamma                103.819(2)
_cell_volume                     2827.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.03

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1317
_exptl_absorpt_coefficient_mu    3.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3234
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36066
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.68
_reflns_number_total             10519
_reflns_number_gt                9083
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0513P)²+17.3511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10519
_refine_ls_number_parameters     594
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.07896(2) 0.178436(15) 0.298384(14) 0.01642(8) Uani 1 1 d . . .
I1 I 0.13167(4) 0.37894(3) 0.32402(3) 0.02481(11) Uani 1 1 d . . .
S1 S 0.36128(16) 0.22715(11) 0.38315(10) 0.0234(4) Uani 1 1 d . . .
S2 S 0.07392(17) 0.05203(11) 0.38873(10) 0.0227(3) Uani 1 1 d . . .
S3 S 0.17282(17) 0.04588(11) 0.22819(10) 0.0231(4) Uani 1 1 d . . .
S4 S -0.06276(16) 0.18471(11) 0.14420(10) 0.0237(4) Uani 1 1 d . . .
S5 S -0.17423(19) 0.03539(13) 0.22330(12) 0.0324(4) Uani 1 1 d . . .
N1 N 0.5235(6) 0.3749(4) 0.4971(4) 0.0297(14) Uani 1 1 d . . .
N2 N 0.3293(6) 0.3245(4) 0.5140(3) 0.0235(12) Uani 1 1 d . . .
N3 N 0.2028(6) 0.0466(4) 0.5380(4) 0.0261(13) Uani 1 1 d . . .
N4 N 0.2058(6) 0.1799(4) 0.5309(3) 0.0222(12) Uani 1 1 d . . .
N5 N 0.1624(6) -0.0064(4) 0.0744(3) 0.0287(13) Uani 1 1 d . . .
N6 N 0.2130(6) 0.1355(4) 0.1149(3) 0.0241(12) Uani 1 1 d . . .
N7 N -0.0076(7) 0.3240(5) 0.0793(4) 0.0426(17) Uani 1 1 d U . .
N8 N 0.1689(6) 0.2822(4) 0.1256(4) 0.0256(13) Uani 1 1 d . . .
N9 N -0.3356(6) 0.1067(4) 0.2950(4) 0.0344(15) Uani 1 1 d . . .
N10 N -0.1239(5) 0.1888(4) 0.3340(4) 0.0288(14) Uani 1 1 d . . .
C1 C 0.4035(7) 0.3116(4) 0.4664(4) 0.0223(14) Uani 1 1 d . . .
C2 C 0.5259(8) 0.4288(5) 0.5662(5) 0.0396(19) Uani 1 1 d . . .
H2 H 0.5983 0.4787 0.5998 0.047 Uiso 1 1 calc R . .
C3 C 0.4073(8) 0.3973(5) 0.5766(5) 0.0361(18) Uani 1 1 d . . .
H3 H 0.3804 0.4207 0.6199 0.043 Uiso 1 1 calc R . .
C4 C 0.6336(8) 0.3838(6) 0.4638(6) 0.043(2) Uani 1 1 d . . .
H4A H 0.6889 0.3469 0.4829 0.065 Uiso 1 1 calc R . .
H4B H 0.6900 0.4454 0.4805 0.065 Uiso 1 1 calc R . .
H4C H 0.5962 0.3652 0.4054 0.065 Uiso 1 1 calc R . .
C5 C 0.1660(6) 0.0964(4) 0.4883(4) 0.0209(14) Uani 1 1 d . . .
C8 C 0.1820(8) -0.0477(5) 0.5164(5) 0.0326(17) Uani 1 1 d . . .
H8A H 0.1060 -0.0781 0.5317 0.049 Uiso 1 1 calc R . .
H8B H 0.2643 -0.0605 0.5442 0.049 Uiso 1 1 calc R . .
H8C H 0.1617 -0.0681 0.4587 0.049 Uiso 1 1 calc R . .
C6 C 0.2677(8) 0.1005(5) 0.6142(5) 0.0341(17) Uani 1 1 d . . .
H6 H 0.3044 0.0828 0.6610 0.041 Uiso 1 1 calc R . .
C7 C 0.2689(8) 0.1817(5) 0.6097(4) 0.0313(17) Uani 1 1 d . . .
H7 H 0.3067 0.2326 0.6531 0.038 Uiso 1 1 calc R . .
C9 C 0.1034(7) 0.3110(4) 0.5474(4) 0.0242(15) Uani 1 1 d . . .
C10 C 0.1011(7) 0.3970(5) 0.5446(4) 0.0283(16) Uani 1 1 d . . .
H10 H 0.1537 0.4281 0.5176 0.034 Uiso 1 1 calc R . .
C11 C 0.0236(8) 0.4376(5) 0.5804(4) 0.0316(17) Uani 1 1 d . . .
H11 H 0.0255 0.4962 0.5784 0.038 Uiso 1 1 calc R . .
C12 C -0.0541(9) 0.3946(6) 0.6179(5) 0.043(2) Uani 1 1 d . . .
H12 H -0.1056 0.4229 0.6430 0.052 Uiso 1 1 calc R . .
C13 C -0.0577(9) 0.3089(6) 0.6194(6) 0.045(2) Uani 1 1 d . . .
H13 H -0.1149 0.2771 0.6436 0.054 Uiso 1 1 calc R . .
C14 C 0.0218(8) 0.2696(5) 0.5856(5) 0.0354(18) Uani 1 1 d . . .
H14 H 0.0201 0.2114 0.5888 0.042 Uiso 1 1 calc R . .
C15 C 0.1826(6) 0.0607(4) 0.1369(4) 0.0218(14) Uani 1 1 d . . .
C16 C 0.1785(8) 0.0273(5) 0.0112(4) 0.0355(18) Uani 1 1 d . . .
H16 H 0.1697 -0.0051 -0.0403 0.043 Uiso 1 1 calc R . .
C17 C 0.2088(7) 0.1145(5) 0.0365(4) 0.0301(16) Uani 1 1 d . . .
H17 H 0.2248 0.1554 0.0055 0.036 Uiso 1 1 calc R . .
C18 C 0.1295(10) -0.0993(5) 0.0740(5) 0.041(2) Uani 1 1 d . . .
H18A H 0.1955 -0.1074 0.1195 0.061 Uiso 1 1 calc R . .
H18B H 0.1325 -0.1336 0.0243 0.061 Uiso 1 1 calc R . .
H18C H 0.0383 -0.1193 0.0779 0.061 Uiso 1 1 calc R . .
C19 C 0.0377(7) 0.2663(5) 0.1170(4) 0.0253(15) Uani 1 1 d . . .
C20 C 0.0973(10) 0.3752(6) 0.0633(6) 0.052(2) Uani 1 1 d . . .
H20 H 0.0933 0.4204 0.0362 0.063 Uiso 1 1 calc R . .
C21 C 0.2070(8) 0.3507(5) 0.0925(5) 0.0391(19) Uani 1 1 d . . .
H21 H 0.2953 0.3760 0.0907 0.047 Uiso 1 1 calc R . .
C22 C -0.1469(10) 0.3292(7) 0.0597(8) 0.066(3) Uani 1 1 d . . .
H22A H -0.1655 0.3565 0.0150 0.099 Uiso 1 1 calc R . .
H22B H -0.1576 0.3647 0.1062 0.099 Uiso 1 1 calc R . .
H22C H -0.2105 0.2698 0.0447 0.099 Uiso 1 1 calc R . .
C23 C 0.4167(7) 0.2771(5) 0.1913(4) 0.0252(15) Uani 1 1 d . . .
C24 C 0.5036(7) 0.2336(5) 0.1704(5) 0.0316(17) Uani 1 1 d . . .
H24 H 0.4662 0.1748 0.1383 0.038 Uiso 1 1 calc R . .
C25 C 0.6430(8) 0.2722(6) 0.1941(5) 0.0397(19) Uani 1 1 d . . .
H25 H 0.6991 0.2396 0.1789 0.048 Uiso 1 1 calc R . .
C26 C 0.6989(8) 0.3569(6) 0.2392(5) 0.043(2) Uani 1 1 d . . .
H26 H 0.7941 0.3837 0.2558 0.052 Uiso 1 1 calc R . .
C27 C 0.6169(9) 0.4031(6) 0.2604(5) 0.050(2) Uani 1 1 d . . .
H27 H 0.6551 0.4626 0.2908 0.060 Uiso 1 1 calc R . .
C28 C 0.4783(8) 0.3633(5) 0.2376(5) 0.039(2) Uani 1 1 d . . .
H28 H 0.4235 0.3960 0.2541 0.047 Uiso 1 1 calc R . .
C29 C -0.2149(6) 0.1114(5) 0.2847(4) 0.0238(15) Uani 1 1 d . . .
C30 C -0.3164(8) 0.1831(5) 0.3527(5) 0.0383(19) Uani 1 1 d . . .
H30 H -0.3828 0.1989 0.3731 0.046 Uiso 1 1 calc R . .
C31 C -0.1836(8) 0.2298(5) 0.3736(5) 0.0351(18) Uani 1 1 d . . .
H31 H -0.1411 0.2848 0.4120 0.042 Uiso 1 1 calc R . .
C32 C -0.4622(8) 0.0403(6) 0.2542(6) 0.046(2) Uani 1 1 d . . .
H32A H -0.4541 0.0011 0.2088 0.069 Uiso 1 1 calc R . .
H32B H -0.5322 0.0680 0.2349 0.069 Uiso 1 1 calc R . .
H32C H -0.4872 0.0062 0.2908 0.069 Uiso 1 1 calc R . .
B1 B 0.1859(8) 0.2632(5) 0.5028(4) 0.0205(15) Uani 1 1 d . . .
B2 B 0.2579(8) 0.2308(5) 0.1685(5) 0.0233(16) Uani 1 1 d . . .
N13 N 0.8134(16) 0.7662(9) 0.1033(8) 0.115(5) Uani 1 1 d . . .
C43 C 0.8734(15) 0.7966(8) 0.1668(7) 0.072(3) Uani 1 1 d . . .
C44 C 0.9476(16) 0.8355(8) 0.2465(8) 0.093(5) Uani 1 1 d . . .
H44A H 0.9676 0.8996 0.2565 0.140 Uiso 1 1 calc R . .
H44B H 1.0327 0.8204 0.2595 0.140 Uiso 1 1 calc R . .
H44C H 0.8949 0.8141 0.2799 0.140 Uiso 1 1 calc R . .
N14 N 0.6539(18) 0.6292(9) 0.2362(9) 0.123(5) Uani 1 1 d . . .
C45 C 0.7299(19) 0.6022(10) 0.2096(9) 0.095(5) Uani 1 1 d . . .
C46 C 0.8262(19) 0.5701(11) 0.1770(11) 0.118(6) Uani 1 1 d . . .
H46A H 0.7949 0.5597 0.1189 0.178 Uiso 1 1 calc R . .
H46B H 0.8322 0.5150 0.1912 0.178 Uiso 1 1 calc R . .
H46C H 0.9158 0.6142 0.1994 0.178 Uiso 1 1 calc R . .
N15 N 0.6604(15) 0.4741(9) 0.9701(8) 0.115(4) Uiso 1 1 d . . .
C47 C 0.5868(15) 0.4236(9) 0.9908(8) 0.084(4) Uiso 1 1 d . . .
C48 C 0.5069(17) 0.3608(11) 1.0191(10) 0.110(5) Uiso 1 1 d . . .
H48A H 0.4766 0.3029 0.9812 0.166 Uiso 1 1 calc R . .
H48B H 0.4278 0.3785 1.0242 0.166 Uiso 1 1 calc R . .
H48C H 0.5613 0.3577 1.0712 0.166 Uiso 1 1 calc R . .
N16 N 0.5000 0.0000 0.0000 0.177(10) Uiso 1 2 d SD . .
C49 C 0.545(3) 0.0701(13) -0.0148(17) 0.093(8) Uiso 0.50 1 d PD . .
C50 C 0.573(3) 0.1493(17) -0.0523(18) 0.102(9) Uiso 0.50 1 d PD . .
H50A H 0.5100 0.1341 -0.1067 0.153 Uiso 0.50 1 calc PR . .
H50B H 0.6665 0.1632 -0.0538 0.153 Uiso 0.50 1 calc PR . .
H50C H 0.5618 0.2006 -0.0201 0.153 Uiso 0.50 1 calc PR . .
N17 N 0.6214(15) 0.1139(10) 0.6352(9) 0.046(4) Uiso 0.50 1 d P . .
N18 N 0.629(2) 0.1915(14) 0.6453(12) 0.074(5) Uiso 0.50 1 d P . .
C51 C 0.5645(13) 0.0651(8) 0.5731(8) 0.073(3) Uiso 1 1 d . . .
C52 C 0.5699(11) -0.0234(7) 0.5646(7) 0.062(3) Uiso 1 1 d . . .
H52 H 0.6179 -0.0395 0.6096 0.074 Uiso 1 1 calc R . .
C53 C 0.4910(12) 0.0844(8) 0.5053(7) 0.071(3) Uiso 1 1 d . . .
H53 H 0.4838 0.1422 0.5086 0.085 Uiso 1 1 calc R . .
C57 C 0.873(3) 0.4060(17) 0.8614(15) 0.077(7) Uiso 0.50 1 d PD . .
H57 H 0.9400 0.4534 0.9023 0.092 Uiso 0.50 1 calc PR . .
C58 C 0.776(2) 0.4057(19) 0.7984(16) 0.086(8) Uiso 0.50 1 d PD . .
H58 H 0.7642 0.4623 0.7999 0.103 Uiso 0.50 1 calc PR . .
C59 C 0.691(3) 0.3469(17) 0.7346(16) 0.081(7) Uiso 0.50 1 d PD . .
H59 H 0.6243 0.3628 0.6983 0.097 Uiso 0.50 1 calc PR . .
C54 C 0.698(3) 0.2542(18) 0.7181(17) 0.084(7) Uiso 0.50 1 d PD . .
C55 C 0.773(2) 0.2314(17) 0.7831(15) 0.073(6) Uiso 0.50 1 d PD . .
H55 H 0.7744 0.1728 0.7823 0.088 Uiso 0.50 1 calc PR . .
C56 C 0.843(3) 0.2998(19) 0.8472(18) 0.091(8) Uiso 0.50 1 d PD . .
H56 H 0.8840 0.2827 0.8935 0.109 Uiso 0.50 1 calc PR . .
H1A H 0.120(13) 0.237(8) 0.434(8) 0.109 Uiso 1 1 d . . .
H2A H 0.233(13) 0.226(8) 0.223(8) 0.109 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N10 2.463(6) . ?
U1 S4 2.8160(17) . ?
U1 S2 2.8243(17) . ?
U1 S3 2.8254(16) . ?
U1 S1 2.8453(16) . ?
U1 S5 2.9171(19) . ?
U1 C29 3.007(6) . ?
U1 I1 3.0854(5) . ?
U1 H1A 2.34(13) . ?
U1 H2A 2.47(13) . ?
S1 C1 1.716(7) . ?
S2 C5 1.722(7) . ?
S3 C15 1.726(7) . ?
S4 C19 1.724(7) . ?
S5 C29 1.722(7) . ?
N1 C1 1.344(9) . ?
N1 C2 1.378(10) . ?
N1 C4 1.452(10) . ?
N2 C1 1.338(9) . ?
N2 C3 1.386(9) . ?
N2 B1 1.558(9) . ?
N3 C5 1.350(9) . ?
N3 C6 1.383(10) . ?
N3 C8 1.453(9) . ?
N4 C5 1.335(8) . ?
N4 C7 1.390(9) . ?
N4 B1 1.560(9) . ?
N5 C15 1.350(9) . ?
N5 C16 1.377(10) . ?
N5 C18 1.457(10) . ?
N6 C15 1.333(9) . ?
N6 C17 1.377(9) . ?
N6 B2 1.556(10) . ?
N7 C19 1.353(10) . ?
N7 C20 1.359(11) . ?
N7 C22 1.468(11) . ?
N8 C19 1.331(9) . ?
N8 C21 1.377(10) . ?
N8 B2 1.551(10) . ?
N9 C29 1.345(9) . ?
N9 C30 1.401(10) . ?
N9 C32 1.426(10) . ?
N10 C31 1.281(10) . ?
N10 C29 1.370(9) . ?
C2 C3 1.330(11) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 C7 1.328(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C14 1.374(10) . ?
C9 C10 1.407(10) . ?
C9 B1 1.588(10) . ?
C10 C11 1.393(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.351(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.335(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.334(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.385(10) . ?
C23 C28 1.391(11) . ?
C23 B2 1.594(10) . ?
C24 C25 1.390(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.362(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(11) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 C31 1.358(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 H1A 1.19(13) . ?
B2 H2A 1.10(13) . ?
N13 C43 1.105(16) . ?
C43 C44 1.387(18) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N14 C45 1.18(2) . ?
C45 C46 1.47(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N15 C47 1.177(17) . ?
C47 C48 1.423(19) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N16 C49 1.225(16) . ?
N16 C49 1.225(16) 2_655 ?
C49 C50 1.554(18) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N17 C51 1.158(18) . ?
N17 N18 1.22(2) . ?
N18 C54 1.40(3) . ?
C51 C53 1.394(16) . ?
C51 C52 1.431(16) . ?
C52 C53 1.342(15) 2_656 ?
C52 H52 0.9500 . ?
C53 C52 1.342(15) 2_656 ?
C53 H53 0.9500 . ?
C57 C58 1.32(4) . ?
C57 C56 1.63(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.30(4) . ?
C58 H58 0.9500 . ?
C59 C54 1.50(4) . ?
C59 H59 0.9500 . ?
C54 C55 1.39(4) . ?
C55 C56 1.35(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

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
N10 U1 S4 86.86(14) . . ?
N10 U1 S2 82.65(14) . . ?
S4 U1 S2 136.49(5) . . ?
N10 U1 S3 137.79(15) . . ?
S4 U1 S3 88.76(5) . . ?
S2 U1 S3 72.18(5) . . ?
N10 U1 S1 135.12(15) . . ?
S4 U1 S1 131.61(5) . . ?
S2 U1 S1 81.31(5) . . ?
S3 U1 S1 74.45(5) . . ?
N10 U1 S5 60.43(15) . . ?
S4 U1 S5 67.00(5) . . ?
S2 U1 S5 71.13(5) . . ?
S3 U1 S5 79.30(5) . . ?
S1 U1 S5 146.59(5) . . ?
N10 U1 C29 26.7(2) . . ?
S4 U1 C29 75.71(13) . . ?
S2 U1 C29 76.21(14) . . ?
S3 U1 C29 112.31(14) . . ?
S1 U1 C29 152.66(13) . . ?
S5 U1 C29 33.75(14) . . ?
N10 U1 I1 81.89(14) . . ?
S4 U1 I1 79.94(4) . . ?
S2 U1 I1 139.12(3) . . ?
S3 U1 I1 138.31(4) . . ?
S1 U1 I1 83.51(4) . . ?
S5 U1 I1 129.81(4) . . ?
C29 U1 I1 103.56(14) . . ?
N10 U1 H1A 65(3) . . ?
S4 U1 H1A 143(3) . . ?
S2 U1 H1A 66(3) . . ?
S3 U1 H1A 128(3) . . ?
S1 U1 H1A 70(3) . . ?
S5 U1 H1A 113(3) . . ?
C29 U1 H1A 87(3) . . ?
I1 U1 H1A 73(3) . . ?
N10 U1 H2A 147(3) . . ?
S4 U1 H2A 68(3) . . ?
S2 U1 H2A 130(3) . . ?
S3 U1 H2A 65(3) . . ?
S1 U1 H2A 64(3) . . ?
S5 U1 H2A 122(3) . . ?
C29 U1 H2A 143(3) . . ?
I1 U1 H2A 74(3) . . ?
H1A U1 H2A 125(4) . . ?
C1 S1 U1 110.3(2) . . ?
C5 S2 U1 113.1(2) . . ?
C15 S3 U1 108.9(2) . . ?
C19 S4 U1 108.6(2) . . ?
C29 S5 U1 76.0(2) . . ?
C1 N1 C2 108.9(6) . . ?
C1 N1 C4 125.4(6) . . ?
C2 N1 C4 125.7(6) . . ?
C1 N2 C3 107.5(6) . . ?
C1 N2 B1 125.1(5) . . ?
C3 N2 B1 127.1(6) . . ?
C5 N3 C6 108.6(6) . . ?
C5 N3 C8 126.8(6) . . ?
C6 N3 C8 124.6(6) . . ?
C5 N4 C7 107.5(6) . . ?
C5 N4 B1 129.1(6) . . ?
C7 N4 B1 123.4(6) . . ?
C15 N5 C16 108.9(6) . . ?
C15 N5 C18 125.6(6) . . ?
C16 N5 C18 125.6(6) . . ?
C15 N6 C17 108.0(6) . . ?
C15 N6 B2 127.1(6) . . ?
C17 N6 B2 124.7(6) . . ?
C19 N7 C20 108.3(7) . . ?
C19 N7 C22 124.9(7) . . ?
C20 N7 C22 126.8(8) . . ?
C19 N8 C21 108.3(6) . . ?
C19 N8 B2 123.1(6) . . ?
C21 N8 B2 128.5(6) . . ?
C29 N9 C30 106.8(6) . . ?
C29 N9 C32 128.2(7) . . ?
C30 N9 C32 125.0(7) . . ?
C31 N10 C29 109.4(6) . . ?
C31 N10 U1 151.2(5) . . ?
C29 N10 U1 99.4(4) . . ?
N2 C1 N1 108.1(6) . . ?
N2 C1 S1 127.6(5) . . ?
N1 C1 S1 124.2(5) . . ?
C3 C2 N1 106.8(6) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 108.6(7) . . ?
C2 C3 H3 125.7 . . ?
N2 C3 H3 125.7 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 N3 108.3(6) . . ?
N4 C5 S2 129.1(5) . . ?
N3 C5 S2 122.5(5) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C6 N3 106.8(7) . . ?
C7 C6 H6 126.6 . . ?
N3 C6 H6 126.6 . . ?
C6 C7 N4 108.8(7) . . ?
C6 C7 H7 125.6 . . ?
N4 C7 H7 125.6 . . ?
C14 C9 C10 115.7(6) . . ?
C14 C9 B1 122.8(6) . . ?
C10 C9 B1 121.3(6) . . ?
C11 C10 C9 121.5(7) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 120.7(7) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.2(7) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C9 C14 C13 122.8(8) . . ?
C9 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
N6 C15 N5 107.9(6) . . ?
N6 C15 S3 128.9(5) . . ?
N5 C15 S3 123.2(5) . . ?
C17 C16 N5 106.5(6) . . ?
C17 C16 H16 126.8 . . ?
N5 C16 H16 126.8 . . ?
C16 C17 N6 108.8(7) . . ?
C16 C17 H17 125.6 . . ?
N6 C17 H17 125.6 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 N7 107.8(6) . . ?
N8 C19 S4 127.6(5) . . ?
N7 C19 S4 124.5(5) . . ?
C21 C20 N7 108.0(7) . . ?
C21 C20 H20 126.0 . . ?
N7 C20 H20 126.0 . . ?
C20 C21 N8 107.6(7) . . ?
C20 C21 H21 126.2 . . ?
N8 C21 H21 126.2 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 115.3(7) . . ?
C24 C23 B2 122.8(7) . . ?
C28 C23 B2 121.8(6) . . ?
C23 C24 C25 122.9(8) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C26 C25 C24 119.6(8) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.6(8) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.2(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 122.3(8) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
N9 C29 N10 107.6(6) . . ?
N9 C29 S5 128.2(6) . . ?
N10 C29 S5 124.1(5) . . ?
N9 C29 U1 161.5(5) . . ?
N10 C29 U1 53.9(3) . . ?
S5 C29 U1 70.3(2) . . ?
C31 C30 N9 106.0(7) . . ?
C31 C30 H30 127.0 . . ?
N9 C30 H30 127.0 . . ?
N10 C31 C30 110.2(7) . . ?
N10 C31 H31 124.9 . . ?
C30 C31 H31 124.9 . . ?
N9 C32 H32A 109.5 . . ?
N9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 B1 N4 107.2(5) . . ?
N2 B1 C9 112.8(5) . . ?
N4 B1 C9 112.8(6) . . ?
N2 B1 H1A 111(6) . . ?
N4 B1 H1A 105(6) . . ?
C9 B1 H1A 108(6) . . ?
N8 B2 N6 108.1(6) . . ?
N8 B2 C23 113.6(6) . . ?
N6 B2 C23 112.0(6) . . ?
N8 B2 H2A 107(7) . . ?
N6 B2 H2A 107(7) . . ?
C23 B2 H2A 109(7) . . ?
N13 C43 C44 179.2(19) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N14 C45 C46 179.0(17) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N15 C47 C48 175.5(17) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 N16 C49 180(2) . 2_655 ?
N16 C49 C50 167(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 N17 N18 120.8(18) . . ?
N17 N18 C54 124(2) . . ?
N17 C51 C53 126.2(14) . . ?
N17 C51 C52 117.4(14) . . ?
C53 C51 C52 116.4(11) . . ?
C53 C52 C51 121.8(11) 2_656 . ?
C53 C52 H52 119.1 2_656 . ?
C51 C52 H52 119.1 . . ?
C52 C53 C51 121.8(12) 2_656 . ?
C52 C53 H53 119.1 2_656 . ?
C51 C53 H53 119.1 . . ?
C58 C57 C56 98(2) . . ?
C58 C57 H57 130.9 . . ?
C56 C57 H57 130.9 . . ?
C59 C58 C57 136(3) . . ?
C59 C58 H58 112.1 . . ?
C57 C58 H58 112.1 . . ?
C58 C59 C54 121(3) . . ?
C58 C59 H59 119.7 . . ?
C54 C59 H59 119.7 . . ?
C55 C54 N18 121(2) . . ?
C55 C54 C59 115(2) . . ?
N18 C54 C59 124(2) . . ?
C56 C55 C54 114(3) . . ?
C56 C55 H55 122.9 . . ?
C54 C55 H55 122.9 . . ?
C55 C56 C57 133(3) . . ?
C55 C56 H56 113.5 . . ?
C57 C56 H56 113.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         3.916
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.158
####################################################################### 
# 
# 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_comp-3free
_database_code_depnum_ccdc_archive 'CCDC 1831857'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C34 H41 B2 N11 S4 U), 5(C2 H3 N), 2(I)'
_chemical_formula_sum            'C78 H97 B4 I2 N27 S8 U2'
_chemical_formula_weight         2442.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   12.0828(7)
_cell_length_b                   21.5636(10)
_cell_length_c                   19.5689(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.239(2)
_cell_angle_gamma                90.00
_cell_volume                     5077.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5382
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      23.99

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_exptl_absorpt_coefficient_mu    4.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1970
_exptl_absorpt_correction_T_max  0.5009
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38203
_diffrn_reflns_av_R_equivalents  0.1657
_diffrn_reflns_av_sigmaI/netI    0.1578
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.03
_reflns_number_total             8958
_reflns_number_gt                5901
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8958
_refine_ls_number_parameters     567
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1790
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.57953(3) 0.069838(18) 0.762500(19) 0.01803(16) Uani 1 1 d . . .
I1 I 0.14471(7) 0.20328(4) 0.49985(4) 0.0368(2) Uani 1 1 d . . .
S1 S 0.5905(2) 0.04909(13) 0.61718(14) 0.0218(6) Uani 1 1 d . . .
S2 S 0.6321(2) 0.19894(13) 0.73058(15) 0.0260(7) Uani 1 1 d . . .
S3 S 0.7191(2) -0.03991(13) 0.77595(14) 0.0234(6) Uani 1 1 d . . .
S4 S 0.4425(3) 0.01596(14) 0.86289(15) 0.0304(7) Uani 1 1 d . . .
N1 N 0.8203(7) 0.0462(4) 0.6361(4) 0.020(2) Uani 1 1 d . . .
N2 N 0.7452(7) -0.0185(4) 0.5603(4) 0.022(2) Uani 1 1 d . . .
N3 N 0.8047(7) 0.1608(4) 0.6569(4) 0.023(2) Uani 1 1 d . . .
N4 N 0.7401(8) 0.2540(4) 0.6319(5) 0.025(2) Uani 1 1 d . . .
N5 N 0.5624(7) -0.1100(4) 0.6994(4) 0.020(2) Uani 1 1 d . . .
N6 N 0.7345(7) -0.1387(4) 0.6903(5) 0.025(2) Uani 1 1 d . . .
N7 N 0.4515(7) -0.0979(4) 0.7990(4) 0.021(2) Uani 1 1 d . . .
N8 N 0.4245(8) -0.1026(5) 0.9070(4) 0.031(2) Uani 1 1 d . . .
N9 N 0.7248(9) 0.0902(5) 0.8629(5) 0.035(3) Uani 1 1 d . . .
N10 N 0.4808(8) 0.1524(5) 0.8331(5) 0.032(2) Uani 1 1 d . . .
N11 N 0.3888(9) 0.0905(5) 0.6952(5) 0.032(2) Uani 1 1 d . . .
N12 N 0.1088(10) 0.2402(6) 0.9596(7) 0.056(3) Uani 1 1 d . . .
N13 N 0.8822(15) 0.1375(9) 0.1209(10) 0.105(6) Uani 1 1 d . . .
N14 N 0.318(2) 0.1135(11) 0.0024(14) 0.070(7) Uani 0.50 1 d PDU . .
C1 C 0.7222(9) 0.0245(5) 0.6057(5) 0.018(2) Uani 1 1 d . . .
C2 C 0.9024(9) 0.0147(5) 0.6077(5) 0.021(2) Uani 1 1 d . . .
H2 H 0.9798 0.0202 0.6196 0.025 Uiso 1 1 calc R . .
C3 C 0.8583(9) -0.0251(5) 0.5607(6) 0.026(3) Uani 1 1 d . . .
H3 H 0.8971 -0.0523 0.5332 0.032 Uiso 1 1 calc R . .
C4 C 0.6617(9) -0.0538(6) 0.5164(6) 0.028(3) Uani 1 1 d . . .
H4A H 0.6010 -0.0662 0.5434 0.042 Uiso 1 1 calc R . .
H4B H 0.6964 -0.0908 0.4986 0.042 Uiso 1 1 calc R . .
H4C H 0.6322 -0.0277 0.4779 0.042 Uiso 1 1 calc R . .
C5 C 0.7288(9) 0.2042(5) 0.6717(5) 0.019(2) Uani 1 1 d . . .
C6 C 0.8649(9) 0.1863(6) 0.6068(5) 0.029(3) Uani 1 1 d . . .
H6 H 0.9246 0.1667 0.5867 0.034 Uiso 1 1 calc R . .
C7 C 0.8253(10) 0.2423(6) 0.5916(6) 0.030(3) Uani 1 1 d . . .
H7 H 0.8512 0.2697 0.5586 0.036 Uiso 1 1 calc R . .
C8 C 0.6770(11) 0.3119(5) 0.6313(6) 0.037(3) Uani 1 1 d . . .
H8C H 0.6207 0.3091 0.6642 0.055 Uiso 1 1 calc R . .
H8A H 0.6404 0.3191 0.5852 0.055 Uiso 1 1 calc R . .
H8B H 0.7275 0.3464 0.6441 0.055 Uiso 1 1 calc R . .
C9 C 0.9470(9) 0.0970(5) 0.7387(5) 0.022(3) Uani 1 1 d . . .
C10 C 1.0071(9) 0.1519(6) 0.7538(6) 0.031(3) Uani 1 1 d . . .
H10 H 0.9784 0.1899 0.7353 0.037 Uiso 1 1 calc R . .
C11 C 1.1057(10) 0.1523(6) 0.7945(6) 0.039(3) Uani 1 1 d U . .
H11 H 1.1441 0.1904 0.8031 0.047 Uiso 1 1 calc R . .
C12 C 1.1493(11) 0.0986(7) 0.8228(6) 0.043(4) Uani 1 1 d . . .
H12 H 1.2172 0.0990 0.8514 0.051 Uiso 1 1 calc R . .
C13 C 1.0913(11) 0.0430(6) 0.8086(6) 0.040(3) Uani 1 1 d . . .
H13 H 1.1207 0.0050 0.8270 0.048 Uiso 1 1 calc R . .
C14 C 0.9913(9) 0.0434(5) 0.7677(6) 0.026(3) Uani 1 1 d . . .
H14 H 0.9522 0.0055 0.7594 0.031 Uiso 1 1 calc R . .
C15 C 0.6701(9) -0.0960(5) 0.7198(5) 0.019(2) Uani 1 1 d . . .
C16 C 0.5640(10) -0.1641(5) 0.6594(5) 0.027(3) Uani 1 1 d . . .
H16 H 0.4999 -0.1852 0.6397 0.032 Uiso 1 1 calc R . .
C17 C 0.6669(10) -0.1813(5) 0.6532(6) 0.026(3) Uani 1 1 d . . .
H17 H 0.6903 -0.2160 0.6283 0.031 Uiso 1 1 calc R . .
C18 C 0.8550(9) -0.1388(5) 0.6946(6) 0.029(3) Uani 1 1 d . . .
H18C H 0.8837 -0.1046 0.7241 0.043 Uiso 1 1 calc R . .
H18B H 0.8796 -0.1335 0.6486 0.043 Uiso 1 1 calc R . .
H18A H 0.8830 -0.1783 0.7140 0.043 Uiso 1 1 calc R . .
C19 C 0.4396(9) -0.0632(5) 0.8550(5) 0.022(3) Uani 1 1 d . . .
C20 C 0.4465(9) -0.1593(5) 0.8161(5) 0.025(3) Uani 1 1 d . . .
H20 H 0.4541 -0.1934 0.7862 0.030 Uiso 1 1 calc R . .
C21 C 0.4288(10) -0.1630(6) 0.8832(6) 0.035(3) Uani 1 1 d . . .
H21 H 0.4209 -0.1998 0.9090 0.042 Uiso 1 1 calc R . .
C22 C 0.4021(12) -0.0848(6) 0.9760(6) 0.046(4) Uani 1 1 d . . .
H22B H 0.4707 -0.0697 1.0011 0.069 Uiso 1 1 calc R . .
H22A H 0.3745 -0.1209 0.9998 0.069 Uiso 1 1 calc R . .
H22C H 0.3459 -0.0519 0.9736 0.069 Uiso 1 1 calc R . .
C23 C 0.3495(9) -0.0862(5) 0.6763(5) 0.019(2) Uani 1 1 d . . .
C24 C 0.3447(10) -0.0884(5) 0.6043(6) 0.024(3) Uani 1 1 d . . .
H24 H 0.4121 -0.0843 0.5831 0.029 Uiso 1 1 calc R . .
C25 C 0.2448(10) -0.0963(5) 0.5620(6) 0.032(3) Uani 1 1 d . . .
H25 H 0.2454 -0.0975 0.5135 0.038 Uiso 1 1 calc R . .
C26 C 0.1480(11) -0.1021(6) 0.5914(7) 0.038(3) Uani 1 1 d . . .
H26 H 0.0800 -0.1081 0.5637 0.046 Uiso 1 1 calc R . .
C27 C 0.1495(10) -0.0993(6) 0.6640(7) 0.043(4) Uani 1 1 d . . .
H27 H 0.0820 -0.1027 0.6852 0.051 Uiso 1 1 calc R . .
C28 C 0.2491(9) -0.0915(5) 0.7040(6) 0.027(3) Uani 1 1 d . . .
H28 H 0.2482 -0.0898 0.7525 0.033 Uiso 1 1 calc R . .
C29 C 0.8019(12) 0.1091(7) 0.8951(7) 0.048(4) Uani 1 1 d . . .
C30 C 0.8984(14) 0.1336(10) 0.9366(9) 0.096(7) Uani 1 1 d . . .
H30A H 0.9498 0.1522 0.9066 0.144 Uiso 1 1 calc R . .
H30B H 0.9359 0.0998 0.9631 0.144 Uiso 1 1 calc R . .
H30C H 0.8743 0.1651 0.9681 0.144 Uiso 1 1 calc R . .
C31 C 0.4303(10) 0.1885(6) 0.8606(6) 0.030(3) Uani 1 1 d . . .
C32 C 0.3706(11) 0.2348(6) 0.8954(7) 0.045(4) Uani 1 1 d . . .
H32C H 0.3132 0.2147 0.9200 0.067 Uiso 1 1 calc R . .
H32B H 0.3356 0.2641 0.8618 0.067 Uiso 1 1 calc R . .
H32A H 0.4223 0.2571 0.9282 0.067 Uiso 1 1 calc R . .
C33 C 0.3015(9) 0.0813(5) 0.6705(5) 0.020(2) Uani 1 1 d . . .
C34 C 0.1922(9) 0.0715(6) 0.6415(6) 0.034(3) Uani 1 1 d . . .
H34B H 0.1411 0.0735 0.6776 0.052 Uiso 1 1 calc R . .
H34C H 0.1869 0.0306 0.6197 0.052 Uiso 1 1 calc R . .
H34A H 0.1723 0.1036 0.6071 0.052 Uiso 1 1 calc R . .
C35 C 0.0588(11) 0.2667(6) 0.9929(6) 0.036(3) Uani 1 1 d . . .
C36 C -0.0062(11) 0.3035(6) 1.0369(7) 0.046(4) Uani 1 1 d . . .
H36B H 0.0000 0.2856 1.0831 0.068 Uiso 1 1 calc R . .
H36C H -0.0842 0.3035 1.0183 0.068 Uiso 1 1 calc R . .
H36A H 0.0220 0.3461 1.0390 0.068 Uiso 1 1 calc R . .
C37 C 0.8571(16) 0.1824(11) 0.1471(10) 0.078(6) Uani 1 1 d . . .
C38 C 0.8259(13) 0.2365(7) 0.1817(7) 0.059(4) Uani 1 1 d . . .
H38B H 0.7770 0.2251 0.2169 0.088 Uiso 1 1 calc R . .
H38A H 0.7866 0.2649 0.1487 0.088 Uiso 1 1 calc R . .
H38C H 0.8926 0.2570 0.2033 0.088 Uiso 1 1 calc R . .
C39 C 0.2698(18) 0.0738(11) 0.0153(13) 0.034(6) Uiso 0.50 1 d PD . .
C40 C 0.1737(17) 0.0414(11) 0.0214(12) 0.031(6) Uiso 0.50 1 d PD . .
H40C H 0.1151 0.0701 0.0325 0.047 Uiso 0.50 1 calc PR . .
H40B H 0.1864 0.0106 0.0581 0.047 Uiso 0.50 1 calc PR . .
H40A H 0.1509 0.0203 -0.0219 0.047 Uiso 0.50 1 calc PR . .
B1 B 0.8297(11) 0.0978(6) 0.6932(7) 0.025(3) Uani 1 1 d . . .
H1A H 0.758(7) 0.087(4) 0.735(5) 0.01(2) Uiso 1 1 d . . .
B2 B 0.4614(11) -0.0763(6) 0.7242(6) 0.019(3) Uani 1 1 d . . .
H2A H 0.475(7) -0.028(5) 0.723(4) 0.01(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N9 2.550(11) . ?
U1 N11 2.586(11) . ?
U1 N10 2.608(11) . ?
U1 S1 2.894(3) . ?
U1 S3 2.904(3) . ?
U1 S4 2.923(3) . ?
U1 S2 2.935(3) . ?
U1 H1A 2.31(9) . ?
U1 H2A 2.54(9) . ?
S1 C1 1.711(11) . ?
S2 C5 1.718(10) . ?
S3 C15 1.703(11) . ?
S4 C19 1.714(11) . ?
N1 C1 1.360(13) . ?
N1 C2 1.362(13) . ?
N1 B1 1.574(15) . ?
N2 C1 1.333(13) . ?
N2 C3 1.372(13) . ?
N2 C4 1.474(13) . ?
N3 C5 1.359(13) . ?
N3 C6 1.386(14) . ?
N3 B1 1.552(16) . ?
N4 C5 1.342(13) . ?
N4 C7 1.376(15) . ?
N4 C8 1.463(15) . ?
N5 C15 1.360(13) . ?
N5 C16 1.407(14) . ?
N5 B2 1.535(15) . ?
N6 C15 1.368(13) . ?
N6 C17 1.390(14) . ?
N6 C18 1.450(13) . ?
N7 C19 1.347(13) . ?
N7 C20 1.369(14) . ?
N7 B2 1.551(15) . ?
N8 C19 1.351(14) . ?
N8 C21 1.386(15) . ?
N8 C22 1.451(15) . ?
N9 C29 1.151(16) . ?
N10 C31 1.153(15) . ?
N11 C33 1.137(13) . ?
N12 C35 1.090(16) . ?
N13 C37 1.15(2) . ?
N14 C39 1.080(18) . ?
C2 C3 1.331(15) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 C7 1.324(16) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C14 1.376(16) . ?
C9 C10 1.405(15) . ?
C9 B1 1.602(17) . ?
C10 C11 1.371(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.313(15) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18C 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18A 0.9800 . ?
C20 C21 1.350(16) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22B 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.378(15) . ?
C23 C24 1.406(15) . ?
C23 B2 1.588(16) . ?
C24 C25 1.410(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.356(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.422(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(16) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.46(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.439(18) . ?
C32 H32C 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32A 0.9800 . ?
C33 C34 1.405(15) . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34A 0.9800 . ?
C35 C36 1.45(2) . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36A 0.9800 . ?
C37 C38 1.42(3) . ?
C38 H38B 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.370(18) . ?
C40 H40C 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40A 0.9800 . ?
B1 H1A 1.26(9) . ?
B2 H2A 1.06(9) . ?

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
N9 U1 N11 151.8(3) . . ?
N9 U1 N10 77.9(3) . . ?
N11 U1 N10 73.9(3) . . ?
N9 U1 S1 133.9(2) . . ?
N11 U1 S1 69.2(2) . . ?
N10 U1 S1 133.7(2) . . ?
N9 U1 S3 73.6(2) . . ?
N11 U1 S3 132.0(2) . . ?
N10 U1 S3 143.0(2) . . ?
S1 U1 S3 83.38(8) . . ?
N9 U1 S4 86.7(2) . . ?
N11 U1 S4 83.0(2) . . ?
N10 U1 S4 66.5(2) . . ?
S1 U1 S4 132.73(8) . . ?
S3 U1 S4 88.58(9) . . ?
N9 U1 S2 81.6(2) . . ?
N11 U1 S2 85.9(2) . . ?
N10 U1 S2 65.4(2) . . ?
S1 U1 S2 84.68(8) . . ?
S3 U1 S2 131.07(8) . . ?
S4 U1 S2 131.82(8) . . ?
N9 U1 H1A 64(2) . . ?
N11 U1 H1A 131(2) . . ?
N10 U1 H1A 120(2) . . ?
S1 U1 H1A 70(2) . . ?
S3 U1 H1A 67(2) . . ?
S4 U1 H1A 145(2) . . ?
S2 U1 H1A 65(2) . . ?
N9 U1 H2A 132(2) . . ?
N11 U1 H2A 66(2) . . ?
N10 U1 H2A 119(2) . . ?
S1 U1 H2A 69(2) . . ?
S3 U1 H2A 68(2) . . ?
S4 U1 H2A 65(2) . . ?
S2 U1 H2A 146(2) . . ?
H1A U1 H2A 121(3) . . ?
C1 S1 U1 107.6(4) . . ?
C5 S2 U1 112.2(4) . . ?
C15 S3 U1 110.8(4) . . ?
C19 S4 U1 110.1(4) . . ?
C1 N1 C2 106.8(9) . . ?
C1 N1 B1 123.8(9) . . ?
C2 N1 B1 129.4(9) . . ?
C1 N2 C3 109.6(9) . . ?
C1 N2 C4 125.0(9) . . ?
C3 N2 C4 125.4(9) . . ?
C5 N3 C6 106.7(9) . . ?
C5 N3 B1 127.7(9) . . ?
C6 N3 B1 125.3(10) . . ?
C5 N4 C7 107.9(9) . . ?
C5 N4 C8 127.4(9) . . ?
C7 N4 C8 124.7(9) . . ?
C15 N5 C16 106.6(9) . . ?
C15 N5 B2 124.7(9) . . ?
C16 N5 B2 128.3(9) . . ?
C15 N6 C17 109.6(9) . . ?
C15 N6 C18 125.7(9) . . ?
C17 N6 C18 124.7(9) . . ?
C19 N7 C20 109.1(9) . . ?
C19 N7 B2 128.6(9) . . ?
C20 N7 B2 122.1(9) . . ?
C19 N8 C21 108.9(9) . . ?
C19 N8 C22 125.8(10) . . ?
C21 N8 C22 125.2(10) . . ?
C29 N9 U1 161.6(10) . . ?
C31 N10 U1 174.8(9) . . ?
C33 N11 U1 159.3(9) . . ?
N2 C1 N1 107.7(9) . . ?
N2 C1 S1 123.8(8) . . ?
N1 C1 S1 128.4(8) . . ?
C3 C2 N1 110.0(9) . . ?
C3 C2 H2 125.0 . . ?
N1 C2 H2 125.0 . . ?
C2 C3 N2 106.0(9) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 N3 108.7(9) . . ?
N4 C5 S2 123.6(8) . . ?
N3 C5 S2 127.7(8) . . ?
C7 C6 N3 108.5(10) . . ?
C7 C6 H6 125.8 . . ?
N3 C6 H6 125.8 . . ?
C6 C7 N4 108.3(10) . . ?
C6 C7 H7 125.9 . . ?
N4 C7 H7 125.8 . . ?
N4 C8 H8C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C14 C9 C10 116.5(10) . . ?
C14 C9 B1 121.9(10) . . ?
C10 C9 B1 121.5(10) . . ?
C11 C10 C9 122.3(11) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C10 120.7(12) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 118.4(12) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 120.1(12) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C9 C14 C13 121.9(11) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N5 C15 N6 107.0(9) . . ?
N5 C15 S3 127.9(8) . . ?
N6 C15 S3 124.9(8) . . ?
C17 C16 N5 110.4(10) . . ?
C17 C16 H16 124.8 . . ?
N5 C16 H16 124.8 . . ?
C16 C17 N6 106.3(10) . . ?
C16 C17 H17 126.8 . . ?
N6 C17 H17 126.8 . . ?
N6 C18 H18C 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
N6 C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
N7 C19 N8 107.2(9) . . ?
N7 C19 S4 128.7(8) . . ?
N8 C19 S4 124.1(8) . . ?
C21 C20 N7 108.0(10) . . ?
C21 C20 H20 126.0 . . ?
N7 C20 H20 126.0 . . ?
C20 C21 N8 106.7(10) . . ?
C20 C21 H21 126.7 . . ?
N8 C21 H21 126.7 . . ?
N8 C22 H22B 109.5 . . ?
N8 C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
C28 C23 C24 115.8(10) . . ?
C28 C23 B2 120.8(10) . . ?
C24 C23 B2 123.4(10) . . ?
C23 C24 C25 123.1(11) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C26 C25 C24 119.2(11) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 119.2(11) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 120.1(12) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C23 C28 C27 122.6(12) . . ?
C23 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
N9 C29 C30 179.1(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.4 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N10 C31 C32 178.1(13) . . ?
C31 C32 H32C 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32C C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
N11 C33 C34 178.1(13) . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
N12 C35 C36 178.5(16) . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
N13 C37 C38 178(2) . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38A 109.5 . . ?
H38B C38 H38A 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
N14 C39 C40 155(3) . . ?
C39 C40 H40C 109.2 . . ?
C39 C40 H40B 109.8 . . ?
H40C C40 H40B 109.5 . . ?
C39 C40 H40A 109.4 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
N3 B1 N1 107.1(9) . . ?
N3 B1 C9 112.9(10) . . ?
N1 B1 C9 113.0(9) . . ?
N3 B1 H1A 110(4) . . ?
N1 B1 H1A 109(4) . . ?
C9 B1 H1A 105(4) . . ?
N5 B2 N7 106.7(9) . . ?
N5 B2 C23 114.2(9) . . ?
N7 B2 C23 112.4(9) . . ?
N5 B2 H2A 109(5) . . ?
N7 B2 H2A 110(5) . . ?
C23 B2 H2A 104(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.793
_refine_diff_density_min         -3.689
_refine_diff_density_rms         0.263
####################################################################### 
# 
# 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_comp_9free
_database_code_depnum_ccdc_archive 'CCDC 1831855'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C66 H74 B4 N18 O3 S8 U2, 2(C24 H20 B), 2(C2 H3 N)'
_chemical_formula_sum            'C118 H120 B6 N20 O3 S8 U2'
_chemical_formula_weight         2663.74

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   36.9304(7)
_cell_length_b                   15.7162(4)
_cell_length_c                   26.9494(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 131.5080(10)
_cell_angle_gamma                90.00
_cell_volume                     11713.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.38

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5336
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3187
_exptl_absorpt_correction_T_max  0.7559
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59233
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.68
_reflns_number_total             11088
_reflns_number_gt                8413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0422P)²+2.7818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11088
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.959066(5) 0.873175(11) 0.269217(7) 0.02785(6) Uani 1 1 d . . .
S1 S 0.94849(4) 0.74156(8) 0.18630(6) 0.0416(3) Uani 1 1 d . . .
S2 S 0.89756(4) 0.97110(9) 0.15210(6) 0.0427(3) Uani 1 1 d . . .
S3 S 0.88686(4) 0.92557(8) 0.27532(6) 0.0389(3) Uani 1 1 d . . .
S4 S 1.03484(4) 0.90370(8) 0.40674(5) 0.0379(3) Uani 1 1 d . . .
O1 O 1.0000 0.9266(2) 0.2500 0.0271(9) Uani 1 2 d S . .
O2 O 0.95962(12) 0.7595(2) 0.31761(16) 0.0429(8) Uani 1 1 d . . .
N1 N 0.85107(14) 0.7761(3) 0.0908(2) 0.0554(12) Uani 1 1 d . . .
N2 N 0.88432(16) 0.7335(3) 0.0521(2) 0.0567(13) Uani 1 1 d . . .
N3 N 0.81642(14) 0.8909(3) 0.1130(2) 0.0537(12) Uani 1 1 d . . .
N4 N 0.80764(17) 1.0274(4) 0.0924(2) 0.0689(15) Uani 1 1 d . . .
N5 N 0.95127(13) 1.0476(2) 0.36445(18) 0.0374(9) Uani 1 1 d . . .
N6 N 0.90945(16) 0.9895(3) 0.3861(2) 0.0464(10) Uani 1 1 d . . .
N7 N 1.02737(14) 1.0757(3) 0.38644(19) 0.0407(10) Uani 1 1 d . . .
N8 N 1.10078(14) 1.0313(3) 0.46605(19) 0.0474(11) Uani 1 1 d . . .
N9 N 0.93997(17) 0.6833(3) 0.3129(2) 0.0507(11) Uani 1 1 d . . .
N10 N 0.8267(4) 0.1441(7) 0.3277(6) 0.144(4) Uani 1 1 d . . .
C1 C 0.89298(18) 0.7520(4) 0.1077(2) 0.0483(13) Uani 1 1 d . . .
C2 C 0.8159(2) 0.7728(5) 0.0221(3) 0.073(2) Uani 1 1 d . . .
H2 H 0.7827 0.7872 -0.0039 0.088 Uiso 1 1 calc R . .
C3 C 0.8360(2) 0.7465(5) -0.0008(3) 0.077(2) Uani 1 1 d . . .
H3 H 0.8200 0.7380 -0.0461 0.092 Uiso 1 1 calc R . .
C4 C 0.9193(2) 0.7005(5) 0.0485(3) 0.0698(19) Uani 1 1 d . . .
H4C H 0.9203 0.6383 0.0516 0.105 Uiso 1 1 calc R . .
H4B H 0.9514 0.7237 0.0852 0.105 Uiso 1 1 calc R . .
H4A H 0.9099 0.7173 0.0063 0.105 Uiso 1 1 calc R . .
C5 C 0.83932(18) 0.9625(4) 0.1195(2) 0.0484(13) Uani 1 1 d . . .
C6 C 0.7689(2) 0.9134(6) 0.0804(3) 0.076(2) Uani 1 1 d . . .
H6 H 0.7442 0.8757 0.0690 0.092 Uiso 1 1 calc R . .
C7 C 0.7637(2) 0.9969(6) 0.0679(4) 0.087(2) Uani 1 1 d . . .
H7 H 0.7349 1.0291 0.0460 0.105 Uiso 1 1 calc R . .
C8 C 0.8193(3) 1.1148(5) 0.0915(5) 0.100(3) Uani 1 1 d . . .
H8B H 0.7916 1.1512 0.0745 0.150 Uiso 1 1 calc R . .
H8A H 0.8267 1.1200 0.0629 0.150 Uiso 1 1 calc R . .
H8C H 0.8474 1.1327 0.1366 0.150 Uiso 1 1 calc R . .
C9 C 0.81062(18) 0.7334(4) 0.1398(3) 0.0605(16) Uani 1 1 d . . .
C10 C 0.7921(2) 0.7515(5) 0.1699(3) 0.0709(19) Uani 1 1 d . . .
H10 H 0.7965 0.8070 0.1873 0.085 Uiso 1 1 calc R . .
C11 C 0.7678(2) 0.6924(6) 0.1753(4) 0.088(2) Uani 1 1 d . . .
H11 H 0.7551 0.7071 0.1954 0.106 Uiso 1 1 calc R . .
C12 C 0.7617(3) 0.6111(6) 0.1514(4) 0.096(3) Uani 1 1 d . . .
H12 H 0.7447 0.5698 0.1548 0.116 Uiso 1 1 calc R . .
C13 C 0.7798(3) 0.5902(5) 0.1233(4) 0.093(2) Uani 1 1 d . . .
H13 H 0.7760 0.5338 0.1078 0.111 Uiso 1 1 calc R . .
C14 C 0.8040(2) 0.6504(4) 0.1167(3) 0.0720(19) Uani 1 1 d . . .
H14 H 0.8163 0.6348 0.0961 0.086 Uiso 1 1 calc R . .
C15 C 0.91715(16) 0.9900(3) 0.3435(2) 0.0327(10) Uani 1 1 d . . .
C16 C 0.9652(2) 1.0834(4) 0.4217(3) 0.0573(15) Uani 1 1 d . . .
H16 H 0.9895 1.1255 0.4479 0.069 Uiso 1 1 calc R . .
C17 C 0.9390(2) 1.0489(4) 0.4341(3) 0.0642(18) Uani 1 1 d . . .
H17 H 0.9406 1.0630 0.4698 0.077 Uiso 1 1 calc R . .
C18 C 1.05464(16) 1.0059(3) 0.4188(2) 0.0389(11) Uani 1 1 d . . .
C19 C 1.0579(2) 1.1453(4) 0.4142(3) 0.0547(15) Uani 1 1 d . . .
H19 H 1.0486 1.2030 0.4011 0.066 Uiso 1 1 calc R . .
C20 C 1.1027(2) 1.1172(4) 0.4628(3) 0.0547(15) Uani 1 1 d . . .
H20 H 1.1311 1.1512 0.4902 0.066 Uiso 1 1 calc R . .
C21 C 1.14183(18) 0.9744(4) 0.5095(2) 0.0606(17) Uani 1 1 d . . .
H21A H 1.1390 0.9444 0.5386 0.091 Uiso 1 1 calc R . .
H21B H 1.1718 1.0076 0.5363 0.091 Uiso 1 1 calc R . .
H21C H 1.1423 0.9330 0.4827 0.091 Uiso 1 1 calc R . .
C22 C 0.9491(2) 1.1634(4) 0.2932(3) 0.0521(14) Uani 1 1 d . . .
C23 C 0.9295(4) 1.2227(4) 0.3056(5) 0.116(3) Uani 1 1 d . . .
H23 H 0.9304 1.2132 0.3412 0.139 Uiso 1 1 calc R . .
C24 C 0.9082(5) 1.2967(6) 0.2688(8) 0.165(6) Uani 1 1 d . . .
H24 H 0.8944 1.3353 0.2795 0.198 Uiso 1 1 calc R . .
C25 C 0.9063(3) 1.3153(5) 0.2194(6) 0.123(4) Uani 1 1 d . . .
H25 H 0.8926 1.3673 0.1956 0.148 Uiso 1 1 calc R . .
C26 C 0.9245(4) 1.2579(6) 0.2040(4) 0.120(3) Uani 1 1 d . . .
H26 H 0.9234 1.2687 0.1683 0.144 Uiso 1 1 calc R . .
C27 C 0.9450(3) 1.1829(4) 0.2400(4) 0.089(2) Uani 1 1 d . . .
H27 H 0.9567 1.1430 0.2271 0.107 Uiso 1 1 calc R . .
C28 C 0.9020(2) 0.6836(4) 0.3099(3) 0.0602(16) Uani 1 1 d . . .
H28 H 0.8885 0.7357 0.3088 0.072 Uiso 1 1 calc R . .
C29 C 0.8835(3) 0.6081(5) 0.3084(3) 0.079(2) Uani 1 1 d . . .
H29 H 0.8566 0.6072 0.3057 0.094 Uiso 1 1 calc R . .
C30 C 0.9030(4) 0.5345(5) 0.3106(4) 0.107(3) Uani 1 1 d . . .
H30 H 0.8900 0.4817 0.3098 0.129 Uiso 1 1 calc R . .
C31 C 0.9423(4) 0.5360(5) 0.3141(5) 0.113(3) Uani 1 1 d . . .
H31 H 0.9567 0.4843 0.3167 0.136 Uiso 1 1 calc R . .
C32 C 0.9597(3) 0.6106(4) 0.3139(4) 0.079(2) Uani 1 1 d . . .
H32 H 0.9857 0.6122 0.3144 0.095 Uiso 1 1 calc R . .
C33 C 0.8972(2) 0.5695(4) 0.5315(3) 0.0541(14) Uani 1 1 d . . .
C34 C 0.9397(2) 0.6025(4) 0.5913(3) 0.0728(19) Uani 1 1 d . . .
H34 H 0.9564 0.6462 0.5891 0.087 Uiso 1 1 calc R . .
C35 C 0.9586(3) 0.5751(5) 0.6528(4) 0.093(2) Uani 1 1 d . . .
H35 H 0.9875 0.5997 0.6915 0.112 Uiso 1 1 calc R . .
C36 C 0.9360(3) 0.5129(5) 0.6584(4) 0.093(2) Uani 1 1 d . . .
H36 H 0.9494 0.4931 0.7009 0.112 Uiso 1 1 calc R . .
C37 C 0.8943(3) 0.4795(5) 0.6030(5) 0.088(2) Uani 1 1 d . . .
H37 H 0.8778 0.4376 0.6070 0.105 Uiso 1 1 calc R . .
C38 C 0.8746(2) 0.5060(4) 0.5384(4) 0.0704(17) Uani 1 1 d . . .
H38 H 0.8460 0.4800 0.5002 0.084 Uiso 1 1 calc R . .
C39 C 0.9184(2) 0.6493(4) 0.4657(3) 0.0549(14) Uani 1 1 d . . .
C40 C 0.9592(3) 0.6031(5) 0.4912(6) 0.136(4) Uani 1 1 d . . .
H40 H 0.9616 0.5462 0.5052 0.163 Uiso 1 1 calc R . .
C41 C 0.9971(4) 0.6360(6) 0.4975(7) 0.152(5) Uani 1 1 d . . .
H41 H 1.0244 0.6014 0.5152 0.182 Uiso 1 1 calc R . .
C42 C 0.9952(3) 0.7175(6) 0.4783(4) 0.097(3) Uani 1 1 d . . .
H42 H 1.0205 0.7400 0.4815 0.117 Uiso 1 1 calc R . .
C43 C 0.9576(2) 0.7635(5) 0.4556(3) 0.0708(19) Uani 1 1 d . . .
H43 H 0.9557 0.8205 0.4423 0.085 Uiso 1 1 calc R . .
C44 C 0.9205(2) 0.7311(4) 0.4503(3) 0.0568(15) Uani 1 1 d . . .
H44 H 0.8946 0.7682 0.4350 0.068 Uiso 1 1 calc R . .
C45 C 0.83311(18) 0.6801(3) 0.4346(3) 0.0535(14) Uani 1 1 d . . .
C46 C 0.8107(2) 0.7288(4) 0.3773(3) 0.076(2) Uani 1 1 d . . .
H46 H 0.8187 0.7189 0.3508 0.091 Uiso 1 1 calc R . .
C47 C 0.7766(3) 0.7921(5) 0.3579(4) 0.108(3) Uani 1 1 d . . .
H47 H 0.7629 0.8251 0.3196 0.130 Uiso 1 1 calc R . .
C48 C 0.7624(3) 0.8073(6) 0.3932(6) 0.116(4) Uani 1 1 d . . .
H48 H 0.7394 0.8502 0.3801 0.139 Uiso 1 1 calc R . .
C49 C 0.7829(3) 0.7578(5) 0.4482(6) 0.099(3) Uani 1 1 d . . .
H49 H 0.7728 0.7655 0.4725 0.119 Uiso 1 1 calc R . .
C50 C 0.8178(2) 0.6970(4) 0.4694(4) 0.0719(19) Uani 1 1 d . . .
H50 H 0.8318 0.6659 0.5087 0.086 Uiso 1 1 calc R . .
C51 C 0.8494(2) 0.5280(4) 0.4052(3) 0.0566(14) Uani 1 1 d . . .
C52 C 0.8743(3) 0.4564(4) 0.4169(3) 0.076(2) Uani 1 1 d . . .
H52 H 0.9071 0.4541 0.4571 0.091 Uiso 1 1 calc R . .
C60 C 0.8736(3) 0.9392(4) 0.3791(3) 0.0719(19) Uani 1 1 d . . .
H60A H 0.8456 0.9749 0.3617 0.108 Uiso 1 1 calc R . .
H60B H 0.8875 0.9164 0.4224 0.108 Uiso 1 1 calc R . .
H60C H 0.8633 0.8921 0.3484 0.108 Uiso 1 1 calc R . .
C53 C 0.8564(3) 0.3858(4) 0.3755(3) 0.085(2) Uani 1 1 d . . .
H53 H 0.8769 0.3389 0.3869 0.102 Uiso 1 1 calc R . .
C54 C 0.8108(4) 0.3848(6) 0.3206(5) 0.148(5) Uani 1 1 d . . .
H54 H 0.7964 0.3343 0.2950 0.177 Uiso 1 1 calc R . .
C55 C 0.7843(4) 0.4587(8) 0.3011(6) 0.222(8) Uani 1 1 d . . .
H55 H 0.7527 0.4617 0.2587 0.267 Uiso 1 1 calc R . .
C56 C 0.8036(3) 0.5294(6) 0.3431(6) 0.181(6) Uani 1 1 d . . .
H56 H 0.7847 0.5796 0.3286 0.217 Uiso 1 1 calc R . .
C57 C 0.8130(4) 0.1242(7) 0.2191(6) 0.142(4) Uani 1 1 d . . .
H57B H 0.7986 0.0682 0.2000 0.212 Uiso 1 1 calc R . .
H57A H 0.8441 0.1280 0.2302 0.212 Uiso 1 1 calc R . .
H57C H 0.7912 0.1686 0.1868 0.212 Uiso 1 1 calc R . .
C58 C 0.8204(4) 0.1361(6) 0.2789(8) 0.115(4) Uani 1 1 d . . .
B1 B 0.8408(2) 0.8021(5) 0.1364(3) 0.0526(17) Uani 1 1 d . . .
H1A H 0.8781(14) 0.808(3) 0.1894(19) 0.028(11) Uiso 1 1 d . . .
B2 B 0.9710(2) 1.0746(4) 0.3312(3) 0.0381(12) Uani 1 1 d . . .
H2A H 0.9597(15) 1.024(3) 0.295(2) 0.038(12) Uiso 1 1 d . . .
B3 B 0.8739(2) 0.6079(4) 0.4584(3) 0.0491(15) 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 O1 2.0725(16) . ?
U1 O2 2.204(3) . ?
U1 S2 2.8262(12) . ?
U1 S4 2.8372(11) . ?
U1 S1 2.8753(12) . ?
U1 S3 2.8976(11) . ?
U1 U1 3.7901(3) 2_755 ?
U1 H1A 2.47(4) . ?
U1 H2A 2.47(5) . ?
S1 C1 1.721(5) . ?
S2 C5 1.706(5) . ?
S3 C15 1.711(5) . ?
S4 C18 1.704(5) . ?
O1 U1 2.0725(16) 2_755 ?
O2 N9 1.361(5) . ?
N1 C1 1.346(6) . ?
N1 C2 1.390(6) . ?
N1 B1 1.562(8) . ?
N2 C1 1.341(6) . ?
N2 C3 1.373(7) . ?
N2 C4 1.453(7) . ?
N3 C5 1.347(7) . ?
N3 C6 1.391(7) . ?
N3 B1 1.550(8) . ?
N4 C5 1.346(7) . ?
N4 C7 1.371(8) . ?
N4 C8 1.445(9) . ?
N5 C15 1.335(6) . ?
N5 C16 1.382(6) . ?
N5 B2 1.545(7) . ?
N6 C15 1.353(5) . ?
N6 C17 1.366(7) . ?
N6 C60 1.442(7) . ?
N7 C18 1.347(6) . ?
N7 C19 1.383(6) . ?
N7 B2 1.562(7) . ?
N8 C18 1.345(6) . ?
N8 C20 1.357(7) . ?
N8 C21 1.454(7) . ?
N9 C32 1.347(8) . ?
N9 C28 1.349(7) . ?
N10 C58 1.179(15) . ?
C2 C3 1.308(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4C 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4A 0.9800 . ?
C6 C7 1.338(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.394(9) . ?
C9 C10 1.395(8) . ?
C9 B1 1.598(9) . ?
C10 C11 1.364(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.339(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.330(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.333(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.350(9) . ?
C22 C27 1.372(9) . ?
C22 B2 1.597(8) . ?
C23 C24 1.386(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.320(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.344(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.356(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.343(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.339(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.392(8) . ?
C33 C34 1.406(8) . ?
C33 B3 1.653(8) . ?
C34 C35 1.374(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.356(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.352(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.434(10) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.369(8) . ?
C39 C40 1.377(9) . ?
C39 B3 1.654(8) . ?
C40 C41 1.392(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.303(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.400(8) . ?
C45 C50 1.404(9) . ?
C45 B3 1.638(9) . ?
C46 C47 1.406(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(10) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.353(8) . ?
C51 C56 1.382(10) . ?
C51 B3 1.653(8) . ?
C52 C53 1.391(8) . ?
C52 H52 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C53 C54 1.312(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(12) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.458(16) . ?
C57 H57B 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57C 0.9800 . ?
B1 H1A 1.16(4) . ?
B2 H2A 1.10(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 138.91(12) . . ?
O1 U1 S2 71.33(5) . . ?
O2 U1 S2 141.97(9) . . ?
O1 U1 S4 90.38(3) . . ?
O2 U1 S4 75.51(9) . . ?
S2 U1 S4 137.19(4) . . ?
O1 U1 S1 80.97(9) . . ?
O2 U1 S1 79.62(9) . . ?
S2 U1 S1 85.94(4) . . ?
S4 U1 S1 130.18(4) . . ?
O1 U1 S3 138.60(10) . . ?
O2 U1 S3 81.08(9) . . ?
S2 U1 S3 79.62(4) . . ?
S4 U1 S3 91.49(3) . . ?
S1 U1 S3 126.32(3) . . ?
O1 U1 U1 23.89(10) . 2_755 ?
O2 U1 U1 117.73(8) . 2_755 ?
S2 U1 U1 83.75(2) . 2_755 ?
S4 U1 U1 94.71(3) . 2_755 ?
S1 U1 U1 60.64(3) . 2_755 ?
S3 U1 U1 161.13(3) . 2_755 ?
O1 U1 H1A 127.8(9) . . ?
O2 U1 H1A 73.2(9) . . ?
S2 U1 H1A 68.9(9) . . ?
S4 U1 H1A 141.7(9) . . ?
S1 U1 H1A 64.0(9) . . ?
S3 U1 H1A 62.5(9) . . ?
U1 U1 H1A 119.1(9) 2_755 . ?
O1 U1 H2A 78.8(10) . . ?
O2 U1 H2A 128.4(10) . . ?
S2 U1 H2A 68.8(10) . . ?
S4 U1 H2A 69.8(10) . . ?
S1 U1 H2A 151.6(10) . . ?
S3 U1 H2A 63.3(10) . . ?
U1 U1 H2A 102.4(10) 2_755 . ?
H1A U1 H2A 115.1(13) . . ?
C1 S1 U1 108.99(18) . . ?
C5 S2 U1 109.72(19) . . ?
C15 S3 U1 104.95(15) . . ?
C18 S4 U1 109.61(16) . . ?
U1 O1 U1 132.2(2) 2_755 . ?
N9 O2 U1 149.6(3) . . ?
C1 N1 C2 106.9(5) . . ?
C1 N1 B1 129.2(4) . . ?
C2 N1 B1 123.9(5) . . ?
C1 N2 C3 108.1(5) . . ?
C1 N2 C4 126.0(5) . . ?
C3 N2 C4 125.8(5) . . ?
C5 N3 C6 106.9(5) . . ?
C5 N3 B1 123.6(4) . . ?
C6 N3 B1 129.5(6) . . ?
C5 N4 C7 108.8(6) . . ?
C5 N4 C8 124.7(5) . . ?
C7 N4 C8 126.4(6) . . ?
C15 N5 C16 107.3(4) . . ?
C15 N5 B2 128.1(4) . . ?
C16 N5 B2 124.5(4) . . ?
C15 N6 C17 108.3(4) . . ?
C15 N6 C60 125.6(5) . . ?
C17 N6 C60 125.9(5) . . ?
C18 N7 C19 107.6(4) . . ?
C18 N7 B2 124.1(4) . . ?
C19 N7 B2 128.1(5) . . ?
C18 N8 C20 108.8(5) . . ?
C18 N8 C21 124.7(5) . . ?
C20 N8 C21 126.3(5) . . ?
C32 N9 C28 122.1(5) . . ?
C32 N9 O2 119.7(5) . . ?
C28 N9 O2 118.2(5) . . ?
N2 C1 N1 108.3(4) . . ?
N2 C1 S1 124.2(4) . . ?
N1 C1 S1 127.4(4) . . ?
C3 C2 N1 108.6(5) . . ?
C3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
C2 C3 N2 108.2(5) . . ?
C2 C3 H3 125.9 . . ?
N2 C3 H3 125.9 . . ?
N2 C4 H4C 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
N2 C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
N4 C5 N3 108.5(5) . . ?
N4 C5 S2 124.4(5) . . ?
N3 C5 S2 127.0(4) . . ?
C7 C6 N3 108.6(6) . . ?
C7 C6 H6 125.7 . . ?
N3 C6 H6 125.7 . . ?
C6 C7 N4 107.2(6) . . ?
C6 C7 H7 126.4 . . ?
N4 C7 H7 126.4 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
C14 C9 C10 116.3(6) . . ?
C14 C9 B1 121.9(6) . . ?
C10 C9 B1 121.6(6) . . ?
C11 C10 C9 122.2(7) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 119.6(8) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.2(8) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.5(8) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 121.0(7) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
N5 C15 N6 108.4(4) . . ?
N5 C15 S3 128.1(3) . . ?
N6 C15 S3 123.5(4) . . ?
C17 C16 N5 108.6(5) . . ?
C17 C16 H16 125.7 . . ?
N5 C16 H16 125.7 . . ?
C16 C17 N6 107.4(5) . . ?
C16 C17 H17 126.3 . . ?
N6 C17 H17 126.3 . . ?
N8 C18 N7 107.8(4) . . ?
N8 C18 S4 125.1(4) . . ?
N7 C18 S4 127.0(3) . . ?
C20 C19 N7 107.8(5) . . ?
C20 C19 H19 126.1 . . ?
N7 C19 H19 126.1 . . ?
C19 C20 N8 108.0(5) . . ?
C19 C20 H20 126.0 . . ?
N8 C20 H20 126.0 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 113.4(6) . . ?
C23 C22 B2 124.9(6) . . ?
C27 C22 B2 121.5(5) . . ?
C22 C23 C24 123.1(9) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C25 C24 C23 122.2(10) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 117.4(9) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C25 C26 C27 120.4(9) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 123.4(8) . . ?
C22 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
N9 C28 C29 118.8(7) . . ?
N9 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.5(8) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.5(8) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.9(8) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 N9 119.1(7) . . ?
C31 C32 H32 120.4 . . ?
N9 C32 H32 120.4 . . ?
C38 C33 C34 115.0(6) . . ?
C38 C33 B3 122.5(5) . . ?
C34 C33 B3 122.4(5) . . ?
C35 C34 C33 123.8(7) . . ?
C35 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C36 C35 C34 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.4(8) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 121.2(7) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 120.3(7) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C44 C39 C40 112.5(6) . . ?
C44 C39 B3 125.8(5) . . ?
C40 C39 B3 121.6(6) . . ?
C39 C40 C41 122.9(9) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C42 C41 C40 120.5(8) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 118.0(7) . . ?
C43 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
C42 C43 C44 121.3(7) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C43 124.7(6) . . ?
C39 C44 H44 117.7 . . ?
C43 C44 H44 117.7 . . ?
C46 C45 C50 115.2(6) . . ?
C46 C45 B3 122.0(6) . . ?
C50 C45 B3 122.8(5) . . ?
C45 C46 C47 121.7(8) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C48 C47 C46 121.6(9) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C47 117.2(9) . . ?
C49 C48 H48 121.4 . . ?
C47 C48 H48 121.4 . . ?
C48 C49 C50 122.1(9) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C45 122.1(8) . . ?
C49 C50 H50 119.0 . . ?
C45 C50 H50 119.0 . . ?
C52 C51 C56 113.1(6) . . ?
C52 C51 B3 122.2(5) . . ?
C56 C51 B3 124.5(6) . . ?
C51 C52 C53 126.0(7) . . ?
C51 C52 H52 117.0 . . ?
C53 C52 H52 117.0 . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C53 C52 119.2(8) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 118.4(8) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C54 C55 C56 120.6(9) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 121.8(9) . . ?
C51 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57A 109.5 . . ?
H57B C57 H57A 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
N10 C58 C57 178.7(11) . . ?
N3 B1 N1 107.1(5) . . ?
N3 B1 C9 113.1(5) . . ?
N1 B1 C9 114.2(5) . . ?
N3 B1 H1A 109(2) . . ?
N1 B1 H1A 106(2) . . ?
C9 B1 H1A 107(2) . . ?
N5 B2 N7 107.0(4) . . ?
N5 B2 C22 112.2(4) . . ?
N7 B2 C22 113.1(4) . . ?
N5 B2 H2A 106(2) . . ?
N7 B2 H2A 110(2) . . ?
C22 B2 H2A 109(2) . . ?
C45 B3 C39 111.0(5) . . ?
C45 B3 C33 109.7(5) . . ?
C39 B3 C33 108.1(5) . . ?
C45 B3 C51 110.6(5) . . ?
C39 B3 C51 109.3(5) . . ?
C33 B3 C51 108.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.027
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1831856'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 B2 I N8 O2 S4 U'
_chemical_formula_sum            'C36 H48 B2 I N8 O2 S4 U'
_chemical_formula_weight         1139.61

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   21.492(3)
_cell_length_b                   12.195(4)
_cell_length_c                   22.050(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.35(5)
_cell_angle_gamma                90.00
_cell_volume                     5573(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      8
_cell_measurement_theta_max      12

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2220
_exptl_absorpt_coefficient_mu    3.649
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.2181
_exptl_absorpt_correction_T_max  0.7117
_exptl_absorpt_process_details   'psi-scan; (North,1968)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CAD4-Enraf Nonius'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3041
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         24.98
_reflns_number_total             2858
_reflns_number_gt                2070
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD-4 software (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD-4 software (Enraf Nonius, 1994)'
_computing_data_reduction        'process-MolEN, (Fair,1990)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2858
_refine_ls_number_parameters     246
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2408
_refine_ls_wR_factor_gt          0.2138
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.37828(8) 0.7500 0.0374(5) Uani 1 2 d S . .
I1 I 0.0000 0.10969(15) 0.7500 0.0603(7) Uani 1 2 d S . .
S1 S -0.0477(2) 0.5637(4) 0.6644(2) 0.0451(13) Uani 1 1 d . . .
S2 S 0.0426(3) 0.2913(5) 0.6420(2) 0.0543(15) Uani 1 1 d . . .
O1 O -0.1119(6) 0.3373(12) 0.6840(5) 0.055(4) Uani 1 1 d . . .
N1 N 0.0742(7) 0.6516(12) 0.6848(6) 0.034(4) Uani 1 1 d . . .
N2 N -0.0035(8) 0.7725(14) 0.6693(7) 0.050(5) Uani 1 1 d . . .
N4 N 0.0621(9) 0.3854(14) 0.5386(9) 0.064(6) Uani 1 1 d . . .
N3 N 0.0921(7) 0.4910(13) 0.6216(7) 0.044(4) Uani 1 1 d U . .
C5 C 0.0663(9) 0.3973(17) 0.6018(9) 0.045(5) Uani 1 1 d U . .
B1 B 0.1084(11) 0.544(2) 0.6887(11) 0.050(6) Uani 1 1 d U . .
H1 H 0.088(4) 0.490(10) 0.718(5) 0.060 Uiso 1 1 calc R . .
C1 C 0.0086(9) 0.6610(16) 0.6735(8) 0.036(4) Uani 1 1 d U . .
C3 C 0.0514(12) 0.827(2) 0.6730(9) 0.056(6) Uani 1 1 d . . .
H3 H 0.0562 0.9020 0.6693 0.067 Uiso 1 1 calc R . .
C2 C 0.0973(10) 0.7525(16) 0.6827(8) 0.036(5) Uani 1 1 d U . .
H2 H 0.1406 0.7684 0.6875 0.043 Uiso 1 1 calc R . .
C4 C -0.0682(10) 0.814(2) 0.6584(12) 0.065(6) Uani 1 1 d U . .
H4A H -0.0674 0.8930 0.6561 0.098 Uiso 1 1 calc R . .
H4B H -0.0858 0.7925 0.6922 0.098 Uiso 1 1 calc R . .
H4C H -0.0944 0.7856 0.6195 0.098 Uiso 1 1 calc R . .
C9 C 0.1828(8) 0.5486(16) 0.7199(9) 0.043(5) Uani 1 1 d U . .
C10 C 0.2074(11) 0.606(2) 0.7737(13) 0.080(8) Uani 1 1 d . . .
H10 H 0.1782 0.6461 0.7890 0.096 Uiso 1 1 calc R . .
C11 C 0.2737(12) 0.610(2) 0.8097(16) 0.099(10) Uani 1 1 d . . .
H11 H 0.2876 0.6467 0.8478 0.119 Uiso 1 1 calc R . .
C12 C 0.3148(11) 0.554(3) 0.7818(14) 0.100(10) Uani 1 1 d . . .
H12 H 0.3589 0.5559 0.8005 0.120 Uiso 1 1 calc R . .
C13 C 0.2933(13) 0.496(2) 0.7290(14) 0.094(9) Uani 1 1 d U . .
H13 H 0.3229 0.4560 0.7142 0.113 Uiso 1 1 calc R . .
C14 C 0.2284(11) 0.494(2) 0.6948(12) 0.076(7) Uani 1 1 d U . .
H14 H 0.2157 0.4568 0.6566 0.091 Uiso 1 1 calc R . .
C7 C 0.0857(11) 0.485(2) 0.5205(12) 0.067(7) Uani 1 1 d U . .
H7 H 0.0879 0.5042 0.4804 0.081 Uiso 1 1 calc R . .
C6 C 0.1040(11) 0.5451(18) 0.5720(10) 0.064(6) Uani 1 1 d . . .
H6 H 0.1224 0.6145 0.5739 0.076 Uiso 1 1 calc R . .
C8 C 0.0353(14) 0.289(2) 0.4980(11) 0.081(8) Uani 1 1 d . . .
H8A H 0.0376 0.3023 0.4558 0.122 Uiso 1 1 calc R . .
H8B H -0.0089 0.2778 0.4982 0.122 Uiso 1 1 calc R . .
H8C H 0.0599 0.2246 0.5142 0.122 Uiso 1 1 calc R . .
C16 C -0.2239(15) 0.295(3) 0.6510(15) 0.103(9) Uani 1 1 d U . .
H16A H -0.2475 0.3627 0.6495 0.124 Uiso 1 1 calc R . .
H16B H -0.2510 0.2332 0.6556 0.124 Uiso 1 1 calc R . .
C15 C -0.1617(12) 0.296(3) 0.7002(16) 0.132(15) Uani 1 1 d . . .
H15B H -0.1676 0.3366 0.7360 0.159 Uiso 1 1 calc R . .
H15A H -0.1512 0.2207 0.7141 0.159 Uiso 1 1 calc R . .
C18 C -0.128(2) 0.338(4) 0.614(2) 0.165(14) Uani 1 1 d U . .
H18B H -0.0973 0.2962 0.5986 0.198 Uiso 1 1 calc R . .
H18A H -0.1306 0.4120 0.5977 0.198 Uiso 1 1 calc R . .
C17 C -0.196(3) 0.281(5) 0.596(3) 0.25(2) Uani 1 1 d U . .
H17A H -0.2243 0.3161 0.5591 0.301 Uiso 1 1 calc R . .
H17B H -0.1923 0.2044 0.5870 0.301 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.510(12) . ?
U1 O1 2.510(12) 2_556 ?
U1 S1 2.950(5) 2_556 ?
U1 S1 2.950(5) . ?
U1 S2 2.964(5) . ?
U1 S2 2.964(5) 2_556 ?
U1 I1 3.275(2) . ?
S1 C1 1.67(2) . ?
S2 C5 1.72(2) . ?
O1 C15 1.32(3) . ?
O1 C18 1.49(4) . ?
N1 C2 1.33(2) . ?
N1 C1 1.37(2) . ?
N1 B1 1.49(3) . ?
N2 C3 1.34(3) . ?
N2 C1 1.38(2) . ?
N2 C4 1.44(3) . ?
N4 C5 1.38(3) . ?
N4 C7 1.41(3) . ?
N4 C8 1.50(3) . ?
N3 C5 1.30(2) . ?
N3 C6 1.36(3) . ?
N3 B1 1.57(3) . ?
B1 C9 1.57(3) . ?
B1 H1 1.1058 . ?
C3 C2 1.31(3) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C9 C10 1.36(3) . ?
C9 C14 1.42(3) . ?
C10 C11 1.44(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.39(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.33(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.40(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C7 C6 1.32(3) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 C15 1.48(4) . ?
C16 C17 1.49(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15A 0.9700 . ?
C18 C17 1.57(6) . ?
C18 H18B 0.9700 . ?
C18 H18A 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 157.0(7) . 2_556 ?
O1 U1 S1 129.9(4) . 2_556 ?
O1 U1 S1 70.4(3) 2_556 2_556 ?
O1 U1 S1 70.4(3) . . ?
O1 U1 S1 129.9(4) 2_556 . ?
S1 U1 S1 79.9(2) 2_556 . ?
O1 U1 S2 85.1(3) . . ?
O1 U1 S2 86.7(3) 2_556 . ?
S1 U1 S2 131.27(15) 2_556 . ?
S1 U1 S2 83.63(15) . . ?
O1 U1 S2 86.7(3) . 2_556 ?
O1 U1 S2 85.1(3) 2_556 2_556 ?
S1 U1 S2 83.63(15) 2_556 2_556 ?
S1 U1 S2 131.27(14) . 2_556 ?
S2 U1 S2 138.1(2) . 2_556 ?
O1 U1 I1 78.5(4) . . ?
O1 U1 I1 78.5(4) 2_556 . ?
S1 U1 I1 140.03(10) 2_556 . ?
S1 U1 I1 140.03(10) . . ?
S2 U1 I1 69.03(11) . . ?
S2 U1 I1 69.03(11) 2_556 . ?
C1 S1 U1 110.5(7) . . ?
C5 S2 U1 110.0(7) . . ?
C15 O1 C18 107(2) . . ?
C15 O1 U1 129.9(16) . . ?
C18 O1 U1 121.9(18) . . ?
C2 N1 C1 107.0(15) . . ?
C2 N1 B1 128.9(16) . . ?
C1 N1 B1 123.5(16) . . ?
C3 N2 C1 109.6(16) . . ?
C3 N2 C4 129.3(19) . . ?
C1 N2 C4 121.0(18) . . ?
C5 N4 C7 105.2(18) . . ?
C5 N4 C8 126.6(18) . . ?
C7 N4 C8 128.2(19) . . ?
C5 N3 C6 108.1(17) . . ?
C5 N3 B1 130.8(17) . . ?
C6 N3 B1 121.1(17) . . ?
N3 C5 N4 109.9(18) . . ?
N3 C5 S2 130.4(16) . . ?
N4 C5 S2 119.6(15) . . ?
N1 B1 C9 115.3(18) . . ?
N1 B1 N3 109.0(17) . . ?
C9 B1 N3 112.0(16) . . ?
N1 B1 H1 106.8 . . ?
C9 B1 H1 106.7 . . ?
N3 B1 H1 106.5 . . ?
N1 C1 N2 105.1(16) . . ?
N1 C1 S1 129.8(15) . . ?
N2 C1 S1 125.1(15) . . ?
C2 C3 N2 106(2) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.7 . . ?
C3 C2 N1 111.8(18) . . ?
C3 C2 H2 124.0 . . ?
N1 C2 H2 124.2 . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.6 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.6 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C9 C14 115.8(19) . . ?
C10 C9 B1 121.2(18) . . ?
C14 C9 B1 123.0(19) . . ?
C9 C10 C11 127(2) . . ?
C9 C10 H10 116.8 . . ?
C11 C10 H10 116.1 . . ?
C12 C11 C10 113(3) . . ?
C12 C11 H11 123.2 . . ?
C10 C11 H11 123.7 . . ?
C13 C12 C11 122(2) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 123(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 117.8 . . ?
C13 C14 C9 118(2) . . ?
C13 C14 H14 121.2 . . ?
C9 C14 H14 120.7 . . ?
C6 C7 N4 107(2) . . ?
C6 C7 H7 126.8 . . ?
N4 C7 H7 126.7 . . ?
C7 C6 N3 110(2) . . ?
C7 C6 H6 124.8 . . ?
N3 C6 H6 125.0 . . ?
N4 C8 H8A 109.1 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.8 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C16 C17 97(4) . . ?
C15 C16 H16A 112.3 . . ?
C17 C16 H16A 112.7 . . ?
C15 C16 H16B 112.1 . . ?
C17 C16 H16B 112.2 . . ?
H16A C16 H16B 110.0 . . ?
O1 C15 C16 116(3) . . ?
O1 C15 H15B 108.5 . . ?
C16 C15 H15B 108.4 . . ?
O1 C15 H15A 107.9 . . ?
C16 C15 H15A 108.1 . . ?
H15B C15 H15A 107.3 . . ?
O1 C18 C17 102(4) . . ?
O1 C18 H18B 111.1 . . ?
C17 C18 H18B 110.9 . . ?
O1 C18 H18A 111.7 . . ?
C17 C18 H18A 111.7 . . ?
H18B C18 H18A 109.2 . . ?
C16 C17 C18 107(5) . . ?
C16 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
C16 C17 H17B 110.6 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.582
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.582
_refine_diff_density_max         2.280
_refine_diff_density_min         -4.105
_refine_diff_density_rms         0.262

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.001 0.000 836 247 ' '
2 0.003 0.003 0.500 836 247 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_comp_6Ifree
_database_code_depnum_ccdc_archive 'CCDC 1831854'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 B3 N12 S6 U, 2(C2 H3 N), I'
_chemical_formula_sum            'C46 H54 B3 I N14 S6 U'
_chemical_formula_weight         1392.75

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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2831(3)
_cell_length_b                   14.6707(3)
_cell_length_c                   14.6867(4)
_cell_angle_alpha                84.0770(10)
_cell_angle_beta                 65.3760(10)
_cell_angle_gamma                85.0710(10)
_cell_volume                     2779.56(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.93

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    3.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37704
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.68
_reflns_number_total             10399
_reflns_number_gt                8700
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0218P)²+1.3047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10399
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.264170(11) 0.255812(10) 0.404445(12) 0.01274(5) Uani 1 1 d . . .
I1 I 0.14339(2) 0.69449(2) 0.79804(2) 0.02819(8) Uani 1 1 d . . .
S1 S 0.10212(8) 0.37614(7) 0.50890(8) 0.0185(2) Uani 1 1 d . . .
S2 S 0.38228(8) 0.35774(7) 0.46696(8) 0.0184(2) Uani 1 1 d . . .
S3 S 0.43416(8) 0.27548(7) 0.21680(8) 0.0193(2) Uani 1 1 d . . .
S4 S 0.13885(8) 0.27471(7) 0.29920(8) 0.0183(2) Uani 1 1 d . . .
S5 S 0.39220(8) 0.10982(7) 0.43390(8) 0.0197(2) Uani 1 1 d . . .
S6 S 0.10271(8) 0.14041(7) 0.51418(8) 0.0205(2) Uani 1 1 d . . .
N1 N 0.2289(2) 0.5214(2) 0.4118(2) 0.0152(7) Uani 1 1 d . . .
N2 N 0.1168(2) 0.5417(2) 0.5657(3) 0.0176(8) Uani 1 1 d . . .
N3 N 0.4132(2) 0.4821(2) 0.3053(2) 0.0157(8) Uani 1 1 d . . .
N4 N 0.5444(2) 0.4609(2) 0.3467(3) 0.0194(8) Uani 1 1 d . . .
N5 N 0.4276(2) 0.0916(2) 0.1982(2) 0.0165(8) Uani 1 1 d . . .
N6 N 0.5815(3) 0.1365(2) 0.1634(3) 0.0195(8) Uani 1 1 d . . .
N7 N 0.2798(2) 0.1611(2) 0.1606(3) 0.0177(8) Uani 1 1 d . . .
N8 N 0.2163(3) 0.2784(2) 0.0968(3) 0.0196(8) Uani 1 1 d . . .
N9 N 0.3525(3) 0.1752(2) 0.6163(2) 0.0171(8) Uani 1 1 d . . .
N10 N 0.5157(3) 0.1440(2) 0.5261(3) 0.0212(8) Uani 1 1 d . . .
N11 N 0.1876(3) 0.1001(2) 0.6537(3) 0.0198(8) Uani 1 1 d . . .
N12 N 0.1035(3) -0.0098(2) 0.6372(3) 0.0219(8) Uani 1 1 d . . .
N13 N 0.1448(4) -0.0293(4) -0.0272(4) 0.0718(17) Uani 1 1 d . . .
N14 N 0.4805(4) 0.7751(3) 0.1877(4) 0.0513(13) Uani 1 1 d . . .
C1 C 0.1525(3) 0.4826(3) 0.4926(3) 0.0159(9) Uani 1 1 d . . .
C2 C 0.1702(3) 0.6207(3) 0.5302(3) 0.0241(10) Uani 1 1 d . . .
H2 H 0.1597 0.6739 0.5657 0.029 Uiso 1 1 calc R . .
C3 C 0.2399(3) 0.6088(3) 0.4358(3) 0.0235(10) Uani 1 1 d . . .
H3 H 0.2880 0.6521 0.3930 0.028 Uiso 1 1 calc R . .
C4 C 0.0335(3) 0.5252(3) 0.6646(3) 0.0241(10) Uani 1 1 d . . .
H4C H 0.0363 0.4604 0.6877 0.036 Uiso 1 1 calc R . .
H4B H -0.0329 0.5409 0.6606 0.036 Uiso 1 1 calc R . .
H4A H 0.0409 0.5633 0.7120 0.036 Uiso 1 1 calc R . .
C5 C 0.4480(3) 0.4344(3) 0.3690(3) 0.0152(9) Uani 1 1 d . . .
C6 C 0.4895(3) 0.5397(3) 0.2421(3) 0.0247(10) Uani 1 1 d . . .
H6 H 0.4855 0.5814 0.1898 0.030 Uiso 1 1 calc R . .
C7 C 0.5701(3) 0.5266(3) 0.2671(3) 0.0288(11) Uani 1 1 d . . .
H7 H 0.6331 0.5570 0.2359 0.035 Uiso 1 1 calc R . .
C8 C 0.6089(3) 0.4267(3) 0.3991(4) 0.0280(11) Uani 1 1 d . . .
H8A H 0.6722 0.3968 0.3522 0.042 Uiso 1 1 calc R . .
H8C H 0.5713 0.3824 0.4545 0.042 Uiso 1 1 calc R . .
H8B H 0.6265 0.4781 0.4258 0.042 Uiso 1 1 calc R . .
C9 C 0.2864(3) 0.5245(3) 0.2162(3) 0.0170(9) Uani 1 1 d . . .
C10 C 0.2013(3) 0.5826(3) 0.2246(3) 0.0239(10) Uani 1 1 d . . .
H10 H 0.1556 0.6010 0.2891 0.029 Uiso 1 1 calc R . .
C11 C 0.1808(4) 0.6147(3) 0.1420(4) 0.0313(12) Uani 1 1 d . . .
H11 H 0.1210 0.6530 0.1509 0.038 Uiso 1 1 calc R . .
C12 C 0.2475(4) 0.5910(3) 0.0471(4) 0.0345(12) Uani 1 1 d . . .
H12 H 0.2340 0.6131 -0.0095 0.041 Uiso 1 1 calc R . .
C13 C 0.3335(4) 0.5351(3) 0.0352(4) 0.0328(12) Uani 1 1 d . . .
H13 H 0.3799 0.5189 -0.0299 0.039 Uiso 1 1 calc R . .
C14 C 0.3525(3) 0.5020(3) 0.1189(3) 0.0251(10) Uani 1 1 d . . .
H14 H 0.4121 0.4632 0.1095 0.030 Uiso 1 1 calc R . .
C15 C 0.4816(3) 0.1645(3) 0.1932(3) 0.0173(9) Uani 1 1 d . . .
C16 C 0.5914(3) 0.0438(3) 0.1498(3) 0.0246(11) Uani 1 1 d . . .
H16 H 0.6534 0.0065 0.1289 0.029 Uiso 1 1 calc R . .
C17 C 0.4962(3) 0.0165(3) 0.1717(3) 0.0229(10) Uani 1 1 d . . .
H17 H 0.4790 -0.0441 0.1693 0.027 Uiso 1 1 calc R . .
C18 C 0.6650(3) 0.1934(3) 0.1528(4) 0.0304(11) Uani 1 1 d . . .
H18B H 0.6499 0.2179 0.2173 0.046 Uiso 1 1 calc R . .
H18C H 0.6714 0.2442 0.1020 0.046 Uiso 1 1 calc R . .
H18A H 0.7299 0.1562 0.1319 0.046 Uiso 1 1 calc R . .
C19 C 0.2146(3) 0.2354(3) 0.1830(3) 0.0160(9) Uani 1 1 d . . .
C20 C 0.3239(3) 0.1598(3) 0.0568(3) 0.0247(10) Uani 1 1 d . . .
H20 H 0.3734 0.1150 0.0195 0.030 Uiso 1 1 calc R . .
C21 C 0.2855(3) 0.2318(3) 0.0180(3) 0.0279(11) Uani 1 1 d . . .
H21 H 0.3029 0.2479 -0.0513 0.033 Uiso 1 1 calc R . .
C22 C 0.1565(3) 0.3634(3) 0.0902(4) 0.0276(11) Uani 1 1 d . . .
H22A H 0.1647 0.4083 0.1310 0.041 Uiso 1 1 calc R . .
H22C H 0.0835 0.3503 0.1150 0.041 Uiso 1 1 calc R . .
H22B H 0.1814 0.3883 0.0200 0.041 Uiso 1 1 calc R . .
C23 C 0.2615(3) -0.0038(3) 0.2560(3) 0.0193(10) Uani 1 1 d . . .
C24 C 0.2204(3) -0.0372(3) 0.1964(4) 0.0319(12) Uani 1 1 d . . .
H24 H 0.2242 -0.0017 0.1372 0.038 Uiso 1 1 calc R . .
C25 C 0.1736(4) -0.1210(3) 0.2202(5) 0.0447(15) Uani 1 1 d . . .
H25 H 0.1457 -0.1418 0.1780 0.054 Uiso 1 1 calc R . .
C26 C 0.1680(4) -0.1735(3) 0.3051(4) 0.0430(15) Uani 1 1 d . . .
H26 H 0.1362 -0.2308 0.3220 0.052 Uiso 1 1 calc R . .
C27 C 0.2083(4) -0.1429(3) 0.3653(4) 0.0381(13) Uani 1 1 d . . .
H27 H 0.2049 -0.1793 0.4239 0.046 Uiso 1 1 calc R . .
C28 C 0.2544(3) -0.0589(3) 0.3416(3) 0.0268(11) Uani 1 1 d . . .
H28 H 0.2816 -0.0386 0.3846 0.032 Uiso 1 1 calc R . .
C29 C 0.4201(3) 0.1445(3) 0.5280(3) 0.0170(9) Uani 1 1 d . . .
C30 C 0.4079(3) 0.1936(3) 0.6693(3) 0.0228(10) Uani 1 1 d . . .
H30 H 0.3797 0.2162 0.7341 0.027 Uiso 1 1 calc R . .
C31 C 0.5083(3) 0.1742(3) 0.6141(3) 0.0253(11) Uani 1 1 d . . .
H31 H 0.5636 0.1803 0.6327 0.030 Uiso 1 1 calc R . .
C32 C 0.6114(3) 0.1210(3) 0.4415(3) 0.0271(11) Uani 1 1 d . . .
H32A H 0.5961 0.0891 0.3942 0.041 Uiso 1 1 calc R . .
H32B H 0.6561 0.0810 0.4657 0.041 Uiso 1 1 calc R . .
H32C H 0.6465 0.1773 0.4075 0.041 Uiso 1 1 calc R . .
C33 C 0.1323(3) 0.0768(3) 0.6048(3) 0.0188(10) Uani 1 1 d . . .
C34 C 0.1929(3) 0.0259(3) 0.7173(3) 0.0272(11) Uani 1 1 d . . .
H34 H 0.2271 0.0232 0.7610 0.033 Uiso 1 1 calc R . .
C35 C 0.1415(3) -0.0414(3) 0.7070(3) 0.0278(11) Uani 1 1 d . . .
H35 H 0.1329 -0.1005 0.7417 0.033 Uiso 1 1 calc R . .
C36 C 0.0365(4) -0.0589(3) 0.6082(4) 0.0319(12) Uani 1 1 d . . .
H36C H 0.0610 -0.0532 0.5349 0.048 Uiso 1 1 calc R . .
H36A H -0.0342 -0.0327 0.6388 0.048 Uiso 1 1 calc R . .
H36B H 0.0379 -0.1239 0.6314 0.048 Uiso 1 1 calc R . .
C37 C 0.1762(3) 0.2522(3) 0.7393(3) 0.0195(10) Uani 1 1 d . . .
C38 C 0.0904(3) 0.2227(3) 0.8221(3) 0.0288(11) Uani 1 1 d . . .
H38 H 0.0686 0.1627 0.8252 0.035 Uiso 1 1 calc R . .
C39 C 0.0348(4) 0.2771(4) 0.9005(4) 0.0343(12) Uani 1 1 d . . .
H39 H -0.0237 0.2542 0.9563 0.041 Uiso 1 1 calc R . .
C40 C 0.0646(4) 0.3646(3) 0.8975(4) 0.0326(12) Uani 1 1 d . . .
H40 H 0.0268 0.4024 0.9510 0.039 Uiso 1 1 calc R . .
C41 C 0.1491(4) 0.3965(3) 0.8168(4) 0.0313(12) Uani 1 1 d . . .
H41 H 0.1697 0.4569 0.8143 0.038 Uiso 1 1 calc R . .
C42 C 0.2046(3) 0.3418(3) 0.7388(3) 0.0249(10) Uani 1 1 d . . .
H42 H 0.2632 0.3652 0.6836 0.030 Uiso 1 1 calc R . .
C43 C 0.0602(4) 0.1104(3) 0.0741(4) 0.0436(14) Uani 1 1 d . . .
H43B H 0.0952 0.1656 0.0360 0.065 Uiso 1 1 calc R . .
H43A H 0.0658 0.1024 0.1387 0.065 Uiso 1 1 calc R . .
H43C H -0.0127 0.1169 0.0857 0.065 Uiso 1 1 calc R . .
C44 C 0.1077(4) 0.0316(4) 0.0179(4) 0.0418(14) Uani 1 1 d . . .
C45 C 0.4009(4) 0.7636(4) 0.0618(4) 0.0453(14) Uani 1 1 d . . .
H45A H 0.4505 0.7316 0.0044 0.068 Uiso 1 1 calc R . .
H45C H 0.3845 0.8254 0.0384 0.068 Uiso 1 1 calc R . .
H45B H 0.3377 0.7295 0.0939 0.068 Uiso 1 1 calc R . .
C46 C 0.4449(4) 0.7700(3) 0.1334(4) 0.0292(11) Uani 1 1 d . . .
B1 B 0.3018(3) 0.4793(3) 0.3125(4) 0.0156(10) Uani 1 1 d . . .
H1A H 0.279(2) 0.407(2) 0.321(2) 0.009(8) Uiso 1 1 d . . .
B2 B 0.3080(4) 0.0949(3) 0.2362(4) 0.0165(10) Uani 1 1 d . . .
H2A H 0.277(3) 0.127(2) 0.312(3) 0.007(9) Uiso 1 1 d . . .
B3 B 0.2345(4) 0.1931(3) 0.6444(4) 0.0163(10) Uani 1 1 d . . .
H3A H 0.222(2) 0.237(2) 0.574(2) 0.009(8) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 S1 2.7794(10) . ?
U1 S6 2.7916(11) . ?
U1 S4 2.7932(10) . ?
U1 S5 2.8132(10) . ?
U1 S2 2.8165(10) . ?
U1 S3 2.8202(11) . ?
U1 H1A 2.40(3) . ?
U1 H2A 2.39(3) . ?
U1 H3A 2.30(3) . ?
S1 C1 1.728(4) . ?
S2 C5 1.714(4) . ?
S3 C15 1.721(4) . ?
S4 C19 1.724(4) . ?
S5 C29 1.722(4) . ?
S6 C33 1.722(4) . ?
N1 C1 1.346(5) . ?
N1 C3 1.403(5) . ?
N1 B1 1.550(5) . ?
N2 C1 1.351(5) . ?
N2 C2 1.376(5) . ?
N2 C4 1.456(5) . ?
N3 C5 1.343(5) . ?
N3 C6 1.385(5) . ?
N3 B1 1.554(5) . ?
N4 C5 1.358(5) . ?
N4 C7 1.379(5) . ?
N4 C8 1.457(5) . ?
N5 C15 1.349(5) . ?
N5 C17 1.382(5) . ?
N5 B2 1.559(5) . ?
N6 C15 1.345(5) . ?
N6 C16 1.382(5) . ?
N6 C18 1.461(5) . ?
N7 C19 1.345(5) . ?
N7 C20 1.388(5) . ?
N7 B2 1.555(6) . ?
N8 C19 1.347(5) . ?
N8 C21 1.370(5) . ?
N8 C22 1.468(5) . ?
N9 C29 1.348(5) . ?
N9 C30 1.379(5) . ?
N9 B3 1.563(5) . ?
N10 C29 1.355(5) . ?
N10 C31 1.369(5) . ?
N10 C32 1.455(5) . ?
N11 C33 1.352(5) . ?
N11 C34 1.378(5) . ?
N11 B3 1.540(6) . ?
N12 C33 1.346(5) . ?
N12 C35 1.372(5) . ?
N12 C36 1.462(5) . ?
N13 C44 1.125(6) . ?
N14 C46 1.122(6) . ?
C2 C3 1.347(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4C 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4A 0.9800 . ?
C6 C7 1.340(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.392(6) . ?
C9 C14 1.400(6) . ?
C9 B1 1.590(6) . ?
C10 C11 1.391(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.347(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18A 0.9800 . ?
C20 C21 1.334(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.385(6) . ?
C23 C28 1.393(6) . ?
C23 B2 1.594(6) . ?
C24 C25 1.392(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 C31 1.342(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C35 1.335(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.382(6) . ?
C37 C42 1.408(6) . ?
C37 B3 1.595(6) . ?
C38 C39 1.383(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.439(7) . ?
C43 H43B 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.446(7) . ?
C45 H45A 0.9800 . ?
C45 H45C 0.9800 . ?
C45 H45B 0.9800 . ?
B1 H1A 1.12(3) . ?
B2 H2A 1.15(3) . ?
B3 H3A 1.23(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 U1 S6 76.54(3) . . ?
S1 U1 S4 74.74(3) . . ?
S6 U1 S4 75.35(3) . . ?
S1 U1 S5 141.93(3) . . ?
S6 U1 S5 85.29(3) . . ?
S4 U1 S5 132.51(3) . . ?
S1 U1 S2 84.88(3) . . ?
S6 U1 S2 130.88(3) . . ?
S4 U1 S2 141.98(3) . . ?
S5 U1 S2 82.23(3) . . ?
S1 U1 S3 132.29(3) . . ?
S6 U1 S3 141.16(3) . . ?
S4 U1 S3 87.28(3) . . ?
S5 U1 S3 81.39(3) . . ?
S2 U1 S3 83.17(3) . . ?
S1 U1 H1A 67.2(7) . . ?
S6 U1 H1A 135.5(7) . . ?
S4 U1 H1A 71.0(7) . . ?
S5 U1 H1A 139.2(7) . . ?
S2 U1 H1A 71.5(7) . . ?
S3 U1 H1A 65.2(7) . . ?
S1 U1 H2A 133.5(8) . . ?
S6 U1 H2A 69.9(8) . . ?
S4 U1 H2A 66.3(8) . . ?
S5 U1 H2A 66.4(8) . . ?
S2 U1 H2A 141.6(8) . . ?
S3 U1 H2A 71.3(8) . . ?
H1A U1 H2A 119.1(11) . . ?
S1 U1 H3A 68.9(8) . . ?
S6 U1 H3A 64.8(8) . . ?
S4 U1 H3A 130.7(8) . . ?
S5 U1 H3A 73.1(8) . . ?
S2 U1 H3A 66.1(8) . . ?
S3 U1 H3A 142.0(8) . . ?
H1A U1 H3A 120.3(11) . . ?
H2A U1 H3A 120.4(11) . . ?
C1 S1 U1 107.14(13) . . ?
C5 S2 U1 107.59(14) . . ?
C15 S3 U1 103.49(14) . . ?
C19 S4 U1 105.36(13) . . ?
C29 S5 U1 102.92(13) . . ?
C33 S6 U1 108.07(14) . . ?
C1 N1 C3 107.2(3) . . ?
C1 N1 B1 129.3(3) . . ?
C3 N1 B1 123.3(3) . . ?
C1 N2 C2 108.7(3) . . ?
C1 N2 C4 125.4(3) . . ?
C2 N2 C4 125.8(3) . . ?
C5 N3 C6 107.7(3) . . ?
C5 N3 B1 124.4(3) . . ?
C6 N3 B1 127.5(3) . . ?
C5 N4 C7 108.3(3) . . ?
C5 N4 C8 125.8(4) . . ?
C7 N4 C8 125.9(4) . . ?
C15 N5 C17 107.7(3) . . ?
C15 N5 B2 123.7(3) . . ?
C17 N5 B2 128.4(3) . . ?
C15 N6 C16 108.8(3) . . ?
C15 N6 C18 125.7(3) . . ?
C16 N6 C18 125.4(3) . . ?
C19 N7 C20 106.9(3) . . ?
C19 N7 B2 126.2(3) . . ?
C20 N7 B2 126.6(3) . . ?
C19 N8 C21 108.7(3) . . ?
C19 N8 C22 124.7(4) . . ?
C21 N8 C22 126.5(4) . . ?
C29 N9 C30 107.6(3) . . ?
C29 N9 B3 123.8(3) . . ?
C30 N9 B3 128.4(3) . . ?
C29 N10 C31 108.9(3) . . ?
C29 N10 C32 125.4(4) . . ?
C31 N10 C32 125.5(3) . . ?
C33 N11 C34 107.8(3) . . ?
C33 N11 B3 127.4(3) . . ?
C34 N11 B3 124.8(4) . . ?
C33 N12 C35 108.5(4) . . ?
C33 N12 C36 125.4(4) . . ?
C35 N12 C36 126.0(4) . . ?
N1 C1 N2 108.7(3) . . ?
N1 C1 S1 129.2(3) . . ?
N2 C1 S1 122.1(3) . . ?
C3 C2 N2 107.4(4) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C2 C3 N1 108.0(4) . . ?
C2 C3 H3 126.0 . . ?
N1 C3 H3 126.0 . . ?
N2 C4 H4C 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
N2 C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
N3 C5 N4 108.2(3) . . ?
N3 C5 S2 127.3(3) . . ?
N4 C5 S2 124.4(3) . . ?
C7 C6 N3 108.5(4) . . ?
C7 C6 H6 125.7 . . ?
N3 C6 H6 125.7 . . ?
C6 C7 N4 107.2(4) . . ?
C6 C7 H7 126.4 . . ?
N4 C7 H7 126.4 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C10 C9 C14 116.2(4) . . ?
C10 C9 B1 121.6(4) . . ?
C14 C9 B1 122.0(4) . . ?
C11 C10 C9 122.3(4) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 121.9(4) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
N6 C15 N5 108.3(3) . . ?
N6 C15 S3 124.8(3) . . ?
N5 C15 S3 126.9(3) . . ?
C17 C16 N6 106.8(4) . . ?
C17 C16 H16 126.6 . . ?
N6 C16 H16 126.6 . . ?
C16 C17 N5 108.5(4) . . ?
C16 C17 H17 125.8 . . ?
N5 C17 H17 125.8 . . ?
N6 C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
N7 C19 N8 108.5(3) . . ?
N7 C19 S4 128.8(3) . . ?
N8 C19 S4 122.8(3) . . ?
C21 C20 N7 108.7(4) . . ?
C21 C20 H20 125.6 . . ?
N7 C20 H20 125.6 . . ?
C20 C21 N8 107.2(4) . . ?
C20 C21 H21 126.4 . . ?
N8 C21 H21 126.4 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
N8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
C24 C23 C28 116.5(4) . . ?
C24 C23 B2 124.0(4) . . ?
C28 C23 B2 119.4(4) . . ?
C23 C24 C25 122.3(5) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
N9 C29 N10 107.8(3) . . ?
N9 C29 S5 127.1(3) . . ?
N10 C29 S5 125.1(3) . . ?
C31 C30 N9 108.7(4) . . ?
C31 C30 H30 125.6 . . ?
N9 C30 H30 125.6 . . ?
C30 C31 N10 106.9(4) . . ?
C30 C31 H31 126.5 . . ?
N10 C31 H31 126.5 . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N12 C33 N11 107.9(4) . . ?
N12 C33 S6 123.2(3) . . ?
N11 C33 S6 128.9(3) . . ?
C35 C34 N11 108.1(4) . . ?
C35 C34 H34 126.0 . . ?
N11 C34 H34 126.0 . . ?
C34 C35 N12 107.7(4) . . ?
C34 C35 H35 126.1 . . ?
N12 C35 H35 126.1 . . ?
N12 C36 H36C 109.5 . . ?
N12 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
N12 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C38 C37 C42 116.0(4) . . ?
C38 C37 B3 122.8(4) . . ?
C42 C37 B3 120.9(4) . . ?
C37 C38 C39 122.8(5) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 119.4(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 121.5(4) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43A 109.5 . . ?
H43B C43 H43A 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
N13 C44 C43 179.0(6) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45C C45 H45B 109.5 . . ?
N14 C46 C45 178.9(6) . . ?
N1 B1 N3 106.7(3) . . ?
N1 B1 C9 114.1(3) . . ?
N3 B1 C9 114.5(3) . . ?
N1 B1 H1A 105.2(17) . . ?
N3 B1 H1A 110.7(16) . . ?
C9 B1 H1A 105.3(17) . . ?
N7 B2 N5 107.3(3) . . ?
N7 B2 C23 114.1(3) . . ?
N5 B2 C23 113.5(3) . . ?
N7 B2 H2A 109.2(17) . . ?
N5 B2 H2A 104.8(17) . . ?
C23 B2 H2A 107.5(17) . . ?
N11 B3 N9 108.0(3) . . ?
N11 B3 C37 114.2(4) . . ?
N9 B3 C37 114.1(3) . . ?
N11 B3 H3A 104.7(15) . . ?
N9 B3 H3A 109.3(15) . . ?
C37 B3 H3A 106.0(15) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_comp8_free
_database_code_depnum_ccdc_archive 'CCDC 1831858'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 B2 N8 O2 S4 U'
_chemical_formula_sum            'C28 H32 B2 N8 O2 S4 U'
_chemical_formula_weight         900.51

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6236(2)
_cell_length_b                   8.5987(3)
_cell_length_c                   13.1949(4)
_cell_angle_alpha                83.5600(10)
_cell_angle_beta                 78.969(2)
_cell_angle_gamma                79.5510(10)
_cell_volume                     832.21(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4671
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.11

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             438
_exptl_absorpt_coefficient_mu    5.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3960
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5635
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2835
_reflns_number_gt                2828
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0181P)²+0.9025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2835
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.5000 0.5000 0.5000 0.01286(8) Uani 1 2 d S . .
S1 S 0.84687(13) 0.33497(11) 0.48113(7) 0.0178(2) Uani 1 1 d . . .
S2 S 0.59569(13) 0.63809(10) 0.30325(7) 0.0161(2) Uani 1 1 d . . .
O1 O 0.4220(4) 0.3448(3) 0.4515(2) 0.0194(6) Uani 1 1 d . . .
N1 N 0.8267(4) 0.1613(4) 0.3203(2) 0.0136(7) Uani 1 1 d . . .
N2 N 0.7800(4) 0.0347(4) 0.4748(2) 0.0168(7) Uani 1 1 d . . .
N3 N 0.6633(4) 0.3641(4) 0.2008(2) 0.0147(7) Uani 1 1 d . . .
N4 N 0.3947(5) 0.5040(4) 0.1979(3) 0.0211(7) Uani 1 1 d . . .
B1 B 0.8552(6) 0.2942(5) 0.2294(3) 0.0144(9) Uani 1 1 d . . .
H1 H 0.911(6) 0.388(5) 0.257(3) 0.026(12) Uiso 1 1 d . . .
C1 C 0.8145(5) 0.1743(4) 0.4229(3) 0.0168(8) Uani 1 1 d . . .
C2 C 0.7952(5) 0.0104(5) 0.3098(3) 0.0192(8) Uani 1 1 d . . .
H2 H 0.7931 -0.0309 0.2463 0.023 Uiso 1 1 calc R . .
C3 C 0.7683(5) -0.0680(5) 0.4042(3) 0.0194(8) Uani 1 1 d . . .
H3 H 0.7456 -0.1740 0.4193 0.023 Uiso 1 1 calc R . .
C4 C 0.7504(6) 0.0004(5) 0.5870(3) 0.0253(10) Uani 1 1 d . . .
H4C H 0.6279 0.0496 0.6168 0.038 Uiso 1 1 calc R . .
H4B H 0.8393 0.0432 0.6159 0.038 Uiso 1 1 calc R . .
H4A H 0.7644 -0.1147 0.6036 0.038 Uiso 1 1 calc R . .
C5 C 0.5514(5) 0.4971(4) 0.2321(3) 0.0142(8) Uani 1 1 d . . .
C6 C 0.5698(6) 0.2882(5) 0.1460(3) 0.0217(9) Uani 1 1 d . . .
H6 H 0.6147 0.1903 0.1158 0.026 Uiso 1 1 calc R . .
C7 C 0.4069(6) 0.3749(5) 0.1426(3) 0.0241(9) Uani 1 1 d . . .
H7 H 0.3166 0.3519 0.1086 0.029 Uiso 1 1 calc R . .
C8 C 0.2342(6) 0.6261(5) 0.2180(4) 0.0309(10) Uani 1 1 d . . .
H8B H 0.2331 0.7056 0.1587 0.046 Uiso 1 1 calc R . .
H8C H 0.2372 0.6773 0.2802 0.046 Uiso 1 1 calc R . .
H8A H 0.1250 0.5771 0.2285 0.046 Uiso 1 1 calc R . .
C9 C 0.9909(5) 0.2219(4) 0.1294(3) 0.0164(8) Uani 1 1 d . . .
C10 C 0.9887(5) 0.3027(5) 0.0318(3) 0.0190(8) Uani 1 1 d . . .
H10 H 0.8945 0.3896 0.0235 0.023 Uiso 1 1 calc R . .
C11 C 1.1202(6) 0.2602(5) -0.0540(3) 0.0220(9) Uani 1 1 d . . .
H11 H 1.1170 0.3197 -0.1189 0.026 Uiso 1 1 calc R . .
C12 C 1.2539(6) 0.1322(5) -0.0443(3) 0.0217(9) Uani 1 1 d . . .
H12 H 1.3445 0.1033 -0.1022 0.026 Uiso 1 1 calc R . .
C13 C 1.2560(6) 0.0455(5) 0.0504(3) 0.0228(9) Uani 1 1 d . . .
H13 H 1.3461 -0.0453 0.0570 0.027 Uiso 1 1 calc R . .
C14 C 1.1269(6) 0.0910(5) 0.1356(3) 0.0209(9) Uani 1 1 d . . .
H14 H 1.1313 0.0308 0.2003 0.025 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.780(3) . ?
U1 O1 1.780(3) 2_666 ?
U1 S1 2.7450(10) . ?
U1 S1 2.7450(10) 2_666 ?
U1 S2 2.7531(9) . ?
U1 S2 2.7531(9) 2_666 ?
S1 C1 1.730(4) . ?
S2 C5 1.729(4) . ?
N1 C1 1.355(5) . ?
N1 C2 1.388(5) . ?
N1 B1 1.573(5) . ?
N2 C1 1.357(5) . ?
N2 C3 1.379(5) . ?
N2 C4 1.458(5) . ?
N3 C5 1.350(5) . ?
N3 C6 1.390(5) . ?
N3 B1 1.576(5) . ?
N4 C5 1.345(5) . ?
N4 C7 1.375(5) . ?
N4 C8 1.463(5) . ?
B1 C9 1.620(5) . ?
B1 H1 1.11(5) . ?
C2 C3 1.346(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4C 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4A 0.9800 . ?
C6 C7 1.334(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.9800 . ?
C9 C14 1.392(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.395(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.00(16) . 2_666 ?
O1 U1 S1 91.91(9) . . ?
O1 U1 S1 88.09(9) 2_666 . ?
O1 U1 S1 88.09(9) . 2_666 ?
O1 U1 S1 91.91(9) 2_666 2_666 ?
S1 U1 S1 180.0 . 2_666 ?
O1 U1 S2 91.78(9) . . ?
O1 U1 S2 88.22(9) 2_666 . ?
S1 U1 S2 87.69(3) . . ?
S1 U1 S2 92.31(3) 2_666 . ?
O1 U1 S2 88.22(9) . 2_666 ?
O1 U1 S2 91.78(9) 2_666 2_666 ?
S1 U1 S2 92.31(3) . 2_666 ?
S1 U1 S2 87.69(3) 2_666 2_666 ?
S2 U1 S2 180.0 . 2_666 ?
C1 S1 U1 98.29(13) . . ?
C5 S2 U1 99.47(12) . . ?
C1 N1 C2 107.1(3) . . ?
C1 N1 B1 127.4(3) . . ?
C2 N1 B1 125.4(3) . . ?
C1 N2 C3 108.7(3) . . ?
C1 N2 C4 126.1(3) . . ?
C3 N2 C4 125.2(3) . . ?
C5 N3 C6 106.9(3) . . ?
C5 N3 B1 128.0(3) . . ?
C6 N3 B1 124.8(3) . . ?
C5 N4 C7 109.1(3) . . ?
C5 N4 C8 126.0(3) . . ?
C7 N4 C8 124.9(4) . . ?
N1 B1 N3 107.2(3) . . ?
N1 B1 C9 110.9(3) . . ?
N3 B1 C9 110.1(3) . . ?
N1 B1 H1 108(2) . . ?
N3 B1 H1 110(2) . . ?
C9 B1 H1 111(2) . . ?
N1 C1 N2 108.3(3) . . ?
N1 C1 S1 127.4(3) . . ?
N2 C1 S1 124.2(3) . . ?
C3 C2 N1 109.0(3) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 106.9(3) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N2 C4 H4C 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
N2 C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
N4 C5 N3 108.2(3) . . ?
N4 C5 S2 124.4(3) . . ?
N3 C5 S2 127.4(3) . . ?
C7 C6 N3 109.0(4) . . ?
C7 C6 H6 125.5 . . ?
N3 C6 H6 125.5 . . ?
C6 C7 N4 106.8(4) . . ?
C6 C7 H7 126.6 . . ?
N4 C7 H7 126.6 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
C14 C9 C10 116.3(4) . . ?
C14 C9 B1 123.7(3) . . ?
C10 C9 B1 119.7(3) . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 122.0(4) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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_comp6BPh4_free
_database_code_depnum_ccdc_archive 'CCDC 1831853'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C139 H151 B8 N24 O S12 U2'
_chemical_formula_weight         3121.09

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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.9457(7)
_cell_length_b                   20.3574(7)
_cell_length_c                   23.3731(8)
_cell_angle_alpha                106.936(2)
_cell_angle_beta                 111.251(3)
_cell_angle_gamma                97.625(2)
_cell_volume                     7336.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3904
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      22.93

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             3154
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.433
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65595
_diffrn_reflns_av_unetI/netI     0.2090
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             27673
_reflns_number_gt                14225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27673
_refine_ls_number_parameters     1712
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.33725(2) 0.32365(2) 0.27650(2) 0.01825(11) Uani 1 1 d . . . . .
U2 U 0.29166(2) 0.82258(2) 0.29404(2) 0.02434(12) Uani 1 1 d . . . . .
S1 S 0.38049(16) 0.41629(13) 0.40519(11) 0.0257(6) Uani 1 1 d . . . . .
S2 S 0.36336(16) 0.21905(13) 0.33263(12) 0.0262(6) Uani 1 1 d . . . . .
S3 S 0.20675(16) 0.20921(13) 0.17125(11) 0.0262(6) Uani 1 1 d . . . . .
S4 S 0.21370(16) 0.39735(13) 0.26032(12) 0.0246(6) Uani 1 1 d . . . . .
S5 S 0.43213(16) 0.26349(13) 0.21437(11) 0.0253(6) Uani 1 1 d . . . . .
S6 S 0.41996(16) 0.45375(12) 0.28221(11) 0.0231(6) Uani 1 1 d . . . . .
S7 S 0.33885(17) 0.88884(13) 0.21863(12) 0.0286(6) Uani 1 1 d . . . . .
S8 S 0.21128(16) 0.70507(13) 0.17603(12) 0.0301(7) Uani 1 1 d . . . . .
S9 S 0.34386(18) 0.71569(14) 0.34031(12) 0.0328(7) Uani 1 1 d . . . . .
S10 S 0.44791(17) 0.91201(14) 0.38257(12) 0.0336(7) Uani 1 1 d . . . . .
S11 S 0.26684(17) 0.95846(14) 0.33174(12) 0.0325(7) Uani 1 1 d . . . . .
S12 S 0.15631(16) 0.78231(14) 0.31949(12) 0.0300(7) Uani 1 1 d . . . . .
N1 N 0.5275(5) 0.2617(4) 0.3622(3) 0.024(2) Uani 1 1 d . . . . .
N2 N 0.4770(5) 0.1467(4) 0.3224(3) 0.0209(19) Uani 1 1 d . . . . .
N3 N 0.5162(5) 0.3616(4) 0.4477(3) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.4597(5) 0.3922(4) 0.5169(3) 0.028(2) Uani 1 1 d . . . . .
N5 N 0.1581(5) 0.1757(4) 0.2603(3) 0.026(2) Uani 1 1 d . . . . .
N6 N 0.1488(5) 0.0839(4) 0.1795(4) 0.030(2) Uani 1 1 d . . . . .
N7 N 0.1091(5) 0.2856(4) 0.2622(4) 0.026(2) Uani 1 1 d . . . . .
N8 N 0.0469(5) 0.3467(5) 0.2072(4) 0.031(2) Uani 1 1 d . . . . .
N9 N 0.3115(5) 0.2571(4) 0.0983(3) 0.021(2) Uani 1 1 d . . . . .
N10 N 0.3410(5) 0.1564(4) 0.0955(4) 0.034(2) Uani 1 1 d . . . . .
N11 N 0.3946(5) 0.3858(4) 0.1523(3) 0.0179(18) Uani 1 1 d . . . . .
N12 N 0.5109(5) 0.4673(4) 0.2144(3) 0.0212(19) Uani 1 1 d . . . . .
N13 N 0.3932(5) 0.7725(4) 0.1692(4) 0.0233(19) Uani 1 1 d . . . . .
N14 N 0.3514(5) 0.8294(4) 0.1042(4) 0.029(2) Uani 1 1 d . . . . .
N15 N 0.3580(5) 0.6685(4) 0.2009(4) 0.025(2) Uani 1 1 d . . . . .
N16 N 0.2511(5) 0.5801(4) 0.1692(4) 0.028(2) Uani 1 1 d . . . . .
N17 N 0.3004(5) 0.7691(5) 0.4421(4) 0.034(2) Uani 1 1 d . . . . .
N18 N 0.2548(5) 0.6543(4) 0.3932(4) 0.033(2) Uani 1 1 d . . . . .
N19 N 0.4351(5) 0.8565(4) 0.4745(4) 0.029(2) Uani 1 1 d . . . . .
N20 N 0.5596(5) 0.8771(4) 0.4756(4) 0.036(2) Uani 1 1 d . . . . .
N21 N 0.0980(5) 0.8992(4) 0.2482(3) 0.0235(19) Uani 1 1 d . . . . .
N22 N 0.1285(5) 0.9888(4) 0.3396(4) 0.028(2) Uani 1 1 d . . . . .
N23 N 0.0507(5) 0.7697(4) 0.1951(3) 0.023(2) Uani 1 1 d . . . . .
N24 N 0.0039(5) 0.6924(4) 0.2310(4) 0.026(2) Uani 1 1 d . . . . .
C1 C 0.5907(6) 0.2306(5) 0.3604(4) 0.023(2) Uani 1 1 d . . . . .
H1 H 0.6466 0.2555 0.3743 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5602(6) 0.1592(5) 0.3357(4) 0.029(3) Uani 1 1 d . . . . .
H2 H 0.5899 0.1246 0.3288 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4575(6) 0.2098(5) 0.3380(4) 0.021(2) Uani 1 1 d . . . . .
C4 C 0.5579(7) 0.3471(5) 0.5023(5) 0.033(3) Uani 1 1 d . . . . .
H4 H 0.6033 0.3265 0.5088 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5239(7) 0.3669(6) 0.5460(5) 0.039(3) Uani 1 1 d . . . . .
H5 H 0.5416 0.3637 0.5884 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4544(6) 0.3881(5) 0.4575(4) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.6186(6) 0.3911(5) 0.3971(5) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.6758(7) 0.4416(6) 0.4581(5) 0.045(3) Uani 1 1 d . . . . .
H8 H 0.6643 0.4468 0.4956 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7490(9) 0.4845(7) 0.4664(6) 0.065(4) Uani 1 1 d . . . . .
H9 H 0.7858 0.5184 0.5089 0.077 Uiso 1 1 calc R U . . .
C10 C 0.7680(8) 0.4783(7) 0.4141(6) 0.058(4) Uani 1 1 d . . . . .
H10 H 0.8174 0.5080 0.4194 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7133(8) 0.4272(7) 0.3524(6) 0.050(3) Uani 1 1 d . . . . .
H11 H 0.7266 0.4210 0.3157 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6387(7) 0.3850(6) 0.3441(5) 0.037(3) Uani 1 1 d . . . . .
H12 H 0.6015 0.3516 0.3015 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1714(6) 0.1555(5) 0.2057(4) 0.022(2) Uani 1 1 d . . . . .
C14 C 0.1192(7) 0.0591(6) 0.2181(5) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.0985 0.0105 0.2107 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1248(6) 0.1151(5) 0.2676(5) 0.023(2) Uani 1 1 d . . . . .
H15 H 0.1087 0.1137 0.3018 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0240(7) 0.2570(6) 0.2369(5) 0.038(3) Uani 1 1 d . . . . .
H16 H -0.0027 0.2171 0.2422 0.045 Uiso 1 1 calc R U . . .
C17 C -0.0138(6) 0.2955(6) 0.2037(5) 0.037(3) Uani 1 1 d . . . . .
H17 H -0.0719 0.2886 0.1817 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1215(6) 0.3417(5) 0.2439(4) 0.027(3) Uani 1 1 d . . . . .
C19 C 0.1761(6) 0.2663(5) 0.3737(4) 0.024(2) Uani 1 1 d . . . . .
C20 C 0.1340(7) 0.3096(6) 0.4002(5) 0.041(3) Uani 1 1 d . . . . .
H20 H 0.1019 0.3327 0.3745 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1363(8) 0.3209(6) 0.4633(5) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.1056 0.3500 0.4794 0.056 Uiso 1 1 calc R U . . .
C22 C 0.1848(8) 0.2882(6) 0.5014(5) 0.051(4) Uani 1 1 d . . . . .
H22 H 0.1896 0.2961 0.5448 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2256(8) 0.2445(6) 0.4758(5) 0.042(3) Uani 1 1 d . . . . .
H23 H 0.2560 0.2200 0.5010 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2239(7) 0.2350(5) 0.4146(5) 0.032(3) Uani 1 1 d . . . . .
H24 H 0.2559 0.2065 0.3997 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2600(7) 0.2051(5) 0.0360(5) 0.033(3) Uani 1 1 d . . . . .
H25 H 0.2183 0.2124 0.0011 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2794(7) 0.1434(6) 0.0338(5) 0.038(3) Uani 1 1 d . . . . .
H26 H 0.2557 0.0994 -0.0028 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3591(7) 0.2241(5) 0.1326(4) 0.030(3) Uani 1 1 d . . . . .
C28 C 0.4377(6) 0.3887(5) 0.1151(4) 0.025(2) Uani 1 1 d . . . . .
H28 H 0.4196 0.3593 0.0702 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5108(7) 0.4406(6) 0.1526(5) 0.034(3) Uani 1 1 d . . . . .
H29 H 0.5524 0.4552 0.1393 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4406(6) 0.4354(5) 0.2143(4) 0.019(2) Uani 1 1 d . . . . .
C31 C 0.2334(6) 0.3530(5) 0.0787(4) 0.023(2) Uani 1 1 d . . . . .
C32 C 0.1522(7) 0.3270(5) 0.0698(4) 0.033(3) Uani 1 1 d . . . . .
H32 H 0.1428 0.2970 0.0923 0.040 Uiso 1 1 calc R U . . .
C33 C 0.0845(6) 0.3435(5) 0.0293(4) 0.031(3) Uani 1 1 d . . . . .
H33 H 0.0299 0.3240 0.0234 0.037 Uiso 1 1 calc R U . . .
C34 C 0.0983(7) 0.3885(5) -0.0022(4) 0.032(3) Uani 1 1 d . . . . .
H34 H 0.0527 0.4008 -0.0293 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1765(7) 0.4158(6) 0.0051(5) 0.036(3) Uani 1 1 d . . . . .
H35 H 0.1854 0.4469 -0.0166 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2428(6) 0.3974(5) 0.0450(4) 0.028(3) Uani 1 1 d . . . . .
H36 H 0.2968 0.4159 0.0492 0.034 Uiso 1 1 calc R U . . .
C37 C 0.4001(6) 0.7395(6) 0.1120(5) 0.035(3) Uani 1 1 d . . . . .
H37 H 0.4193 0.6981 0.1027 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3754(7) 0.7747(5) 0.0712(5) 0.034(3) Uani 1 1 d . . . . .
H38 H 0.3748 0.7642 0.0286 0.041 Uiso 1 1 calc R U . . .
C39 C 0.3621(6) 0.8283(5) 0.1637(4) 0.026(2) Uani 1 1 d . . . . .
C40 C 0.3851(7) 0.6060(6) 0.1983(5) 0.042(3) Uani 1 1 d . . . . .
H40 H 0.4402 0.6020 0.2088 0.051 Uiso 1 1 calc R U . . .
C41 C 0.3188(7) 0.5550(5) 0.1787(5) 0.040(3) Uani 1 1 d . . . . .
H41 H 0.3182 0.5065 0.1720 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2772(6) 0.6501(5) 0.1829(4) 0.025(2) Uani 1 1 d . . . . .
C43 C 0.2563(6) 0.7434(6) 0.4729(5) 0.032(3) Uani 1 1 d . . . . .
H43 H 0.2480 0.7717 0.5092 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5702(7) 0.7836(6) 0.2512(5) 0.045(3) Uani 1 1 d . . . . .
H44 H 0.5542 0.8008 0.2161 0.054 Uiso 1 1 calc R U . . .
C45 C 0.6533(8) 0.7912(6) 0.2859(6) 0.057(4) Uani 1 1 d . . . . .
H45 H 0.6940 0.8151 0.2765 0.068 Uiso 1 1 calc R U . . .
C46 C 0.6758(8) 0.7629(6) 0.3352(6) 0.054(4) Uani 1 1 d . . . . .
H46 H 0.7325 0.7655 0.3585 0.065 Uiso 1 1 calc R U . . .
C47 C 0.6189(8) 0.7324(6) 0.3500(6) 0.054(4) Uani 1 1 d . . . . .
H47 H 0.6351 0.7141 0.3843 0.065 Uiso 1 1 calc R U . . .
C42A C 0.5102(6) 0.7526(5) 0.2647(4) 0.028(3) Uani 1 1 d . . . . .
C44A C 0.2277(7) 0.6728(6) 0.4434(5) 0.047(3) Uani 1 1 d . . . . .
H44A H 0.1955 0.6416 0.4542 0.057 Uiso 1 1 calc R U . . .
C45A C 0.2973(7) 0.7135(5) 0.3923(5) 0.032(3) Uani 1 1 d . . . . .
C46A C 0.4863(7) 0.8353(5) 0.5220(5) 0.032(2) Uani 1 1 d . U . . .
H46A H 0.4707 0.8164 0.5499 0.038 Uiso 1 1 calc R U . . .
C47A C 0.5625(7) 0.8460(6) 0.5222(5) 0.041(3) Uani 1 1 d . . . . .
H47A H 0.6092 0.8346 0.5490 0.049 Uiso 1 1 calc R U . . .
C48A C 0.5390(6) 0.7274(5) 0.3165(5) 0.037(3) Uani 1 1 d . . . . .
H48A H 0.4996 0.7057 0.3283 0.044 Uiso 1 1 calc R U . . .
C48 C 0.4781(7) 0.8812(5) 0.4474(5) 0.034(3) Uani 1 1 d . . . . .
C49 C 0.3248(7) 0.9038(5) 0.5109(5) 0.031(3) Uani 1 1 d . . . . .
C50 C 0.2450(8) 0.9156(6) 0.4967(6) 0.049(3) Uani 1 1 d . . . . .
H50 H 0.2022 0.8912 0.4534 0.059 Uiso 1 1 calc R U . . .
C51 C 0.2273(9) 0.9609(7) 0.5432(7) 0.069(4) Uani 1 1 d . . . . .
H51 H 0.1732 0.9674 0.5328 0.083 Uiso 1 1 calc R U . . .
C52 C 0.2921(10) 0.9979(7) 0.6075(6) 0.066(4) Uani 1 1 d . . . . .
H52 H 0.2808 1.0289 0.6406 0.079 Uiso 1 1 calc R U . . .
C53 C 0.3686(9) 0.9898(6) 0.6222(5) 0.052(4) Uani 1 1 d . . . . .
H53 H 0.4120 1.0154 0.6650 0.062 Uiso 1 1 calc R U . . .
C54 C 0.3832(8) 0.9437(5) 0.5742(5) 0.041(3) Uani 1 1 d . . . . .
H54 H 0.4381 0.9389 0.5854 0.049 Uiso 1 1 calc R U . . .
C55 C 0.0260(6) 0.9119(5) 0.2503(4) 0.029(3) Uani 1 1 d . . . . .
H55 H -0.0282 0.8856 0.2175 0.034 Uiso 1 1 calc R U . . .
C56 C 0.0434(7) 0.9669(5) 0.3057(5) 0.033(3) Uani 1 1 d . . . . .
H56 H 0.0046 0.9869 0.3190 0.039 Uiso 1 1 calc R U . . .
C57 C 0.1625(7) 0.9484(5) 0.3051(5) 0.031(3) Uani 1 1 d . . . . .
C58 C 0.1744(7) 1.0462(5) 0.4030(5) 0.043(3) Uani 1 1 d . . . . .
H58A H 0.1985 1.0265 0.4370 0.064 Uiso 1 1 calc R U . . .
H58B H 0.1369 1.0732 0.4140 0.064 Uiso 1 1 calc R U . . .
H58C H 0.2189 1.0779 0.4012 0.064 Uiso 1 1 calc R U . . .
C59 C -0.0291(6) 0.7270(5) 0.1473(5) 0.033(3) Uani 1 1 d . . . . .
H59 H -0.0586 0.7317 0.1064 0.039 Uiso 1 1 calc R U . . .
C60 C -0.0564(7) 0.6787(5) 0.1689(5) 0.037(3) Uani 1 1 d . . . . .
H60 H -0.1073 0.6423 0.1460 0.045 Uiso 1 1 calc R U . . .
C61 C 0.0694(6) 0.7464(5) 0.2455(5) 0.025(2) Uani 1 1 d . . . . .
C62 C 0.0010(7) 0.6518(6) 0.2741(5) 0.046(3) Uani 1 1 d . . . . .
H62A H 0.0168 0.6077 0.2597 0.068 Uiso 1 1 calc R U . . .
H62B H -0.0554 0.6402 0.2711 0.068 Uiso 1 1 calc R U . . .
H62C H 0.0397 0.6808 0.3199 0.068 Uiso 1 1 calc R U . . .
C63 C 0.0744(6) 0.8405(5) 0.1234(4) 0.026(2) Uani 1 1 d . U . . .
C64 C 0.1140(7) 0.8172(6) 0.0840(5) 0.037(3) Uani 1 1 d . . . . .
H64 H 0.1619 0.8016 0.1017 0.045 Uiso 1 1 calc R U . . .
C65 C 0.0881(7) 0.8153(6) 0.0200(5) 0.039(3) Uani 1 1 d . . . . .
H65 H 0.1178 0.7983 -0.0049 0.046 Uiso 1 1 calc R U . . .
C66 C 0.0200(6) 0.8376(5) -0.0074(5) 0.032(3) Uani 1 1 d . . . . .
H66 H 0.0020 0.8361 -0.0515 0.038 Uiso 1 1 calc R U . . .
C67 C -0.0218(7) 0.8623(6) 0.0294(5) 0.040(3) Uani 1 1 d . . . . .
H67 H -0.0689 0.8788 0.0113 0.048 Uiso 1 1 calc R U . . .
C68 C 0.0048(6) 0.8631(5) 0.0933(4) 0.029(3) Uani 1 1 d . . . . .
H68 H -0.0254 0.8798 0.1179 0.035 Uiso 1 1 calc R U . . .
C69 C 0.3225(7) 0.8852(5) 0.0789(5) 0.036(3) Uani 1 1 d . . . . .
H69A H 0.2920 0.9082 0.1025 0.053 Uiso 1 1 calc R U . . .
H69B H 0.2860 0.8631 0.0316 0.053 Uiso 1 1 calc R U . . .
H69C H 0.3705 0.9210 0.0860 0.053 Uiso 1 1 calc R U . . .
C70 C 0.1683(7) 0.5403(6) 0.1481(5) 0.050(4) Uani 1 1 d . . . . .
H70A H 0.1346 0.5365 0.1030 0.075 Uiso 1 1 calc R U . . .
H70B H 0.1451 0.5644 0.1777 0.075 Uiso 1 1 calc R U . . .
H70C H 0.1684 0.4925 0.1491 0.075 Uiso 1 1 calc R U . . .
C71 C 0.3755(7) 0.1027(5) 0.1173(5) 0.047(3) Uani 1 1 d . . . . .
H71A H 0.4305 0.1063 0.1174 0.070 Uiso 1 1 calc R U . . .
H71B H 0.3389 0.0552 0.0873 0.070 Uiso 1 1 calc R U . . .
H71C H 0.3803 0.1103 0.1621 0.070 Uiso 1 1 calc R U . . .
C72 C 0.1551(8) 0.0387(5) 0.1206(5) 0.049(3) Uani 1 1 d . . . . .
H72A H 0.1108 0.0388 0.0809 0.074 Uiso 1 1 calc R U . . .
H72B H 0.1497 -0.0101 0.1199 0.074 Uiso 1 1 calc R U . . .
H72C H 0.2091 0.0572 0.1217 0.074 Uiso 1 1 calc R U . . .
C73 C 0.6256(6) 0.8980(6) 0.4595(5) 0.043(3) Uani 1 1 d . . . . .
H73A H 0.6571 0.9473 0.4885 0.064 Uiso 1 1 calc R U . . .
H73B H 0.6032 0.8946 0.4135 0.064 Uiso 1 1 calc R U . . .
H73C H 0.6624 0.8666 0.4655 0.064 Uiso 1 1 calc R U . . .
C74 C 0.2368(8) 0.5809(6) 0.3479(6) 0.052(3) Uani 1 1 d . . . . .
H74A H 0.1900 0.5722 0.3060 0.078 Uiso 1 1 calc R U . . .
H74B H 0.2227 0.5474 0.3675 0.078 Uiso 1 1 calc R U . . .
H74C H 0.2858 0.5741 0.3400 0.078 Uiso 1 1 calc R U . . .
C75 C 0.4063(7) 0.4161(5) 0.5455(5) 0.035(3) Uani 1 1 d . . . . .
H75A H 0.4292 0.4671 0.5723 0.052 Uiso 1 1 calc R U . . .
H75B H 0.4012 0.3897 0.5735 0.052 Uiso 1 1 calc R U . . .
H75C H 0.3514 0.4080 0.5105 0.052 Uiso 1 1 calc R U . . .
C97 C 0.4180(7) 0.0766(5) 0.2950(5) 0.042(3) Uani 1 1 d . . . . .
H97A H 0.4019 0.0691 0.3289 0.063 Uiso 1 1 calc R U . . .
H97B H 0.4440 0.0396 0.2804 0.063 Uiso 1 1 calc R U . . .
H97C H 0.3687 0.0741 0.2573 0.063 Uiso 1 1 calc R U . . .
C98 C 0.5784(6) 0.5244(6) 0.2694(5) 0.042(3) Uani 1 1 d . . . . .
H98A H 0.5610 0.5685 0.2774 0.063 Uiso 1 1 calc R U . . .
H98B H 0.6264 0.5311 0.2589 0.063 Uiso 1 1 calc R U . . .
H98C H 0.5936 0.5121 0.3089 0.063 Uiso 1 1 calc R U . . .
C99 C 0.0319(6) 0.4002(6) 0.1784(5) 0.044(3) Uani 1 1 d . . . . .
H99A H 0.0420 0.4457 0.2131 0.067 Uiso 1 1 calc R U . . .
H99B H -0.0257 0.3856 0.1454 0.067 Uiso 1 1 calc R U . . .
H99C H 0.0693 0.4055 0.1573 0.067 Uiso 1 1 calc R U . . .
C1A C 0.7025(6) 0.9912(6) 0.2039(4) 0.031(3) Uani 1 1 d . . . . .
C2A C 0.6865(7) 1.0591(6) 0.2148(5) 0.041(3) Uani 1 1 d . . . . .
H2A H 0.7294 1.0992 0.2251 0.049 Uiso 1 1 calc R U . . .
C3A C 0.6110(8) 1.0686(7) 0.2111(5) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.6020 1.1145 0.2161 0.055 Uiso 1 1 calc R U . . .
C4A C 0.5489(7) 1.0146(7) 0.2004(5) 0.042(3) Uani 1 1 d . . . . .
H4A H 0.4970 1.0225 0.1978 0.050 Uiso 1 1 calc R U . . .
C5A C 0.5618(7) 0.9487(7) 0.1934(5) 0.047(3) Uani 1 1 d . . . . .
H5A H 0.5199 0.9107 0.1882 0.056 Uiso 1 1 calc R U . . .
C6A C 0.6387(7) 0.9376(6) 0.1939(5) 0.039(3) Uani 1 1 d . . . . .
H6A H 0.6462 0.8911 0.1870 0.047 Uiso 1 1 calc R U . . .
C7A C 0.7333(8) 0.8468(6) 0.1196(5) 0.049(4) Uani 1 1 d . . . . .
H7A H 0.7042 0.8664 0.0887 0.059 Uiso 1 1 calc R U . . .
C8A C 0.7209(8) 0.7737(6) 0.0972(6) 0.056(4) Uani 1 1 d . . . . .
H8A H 0.6850 0.7450 0.0526 0.067 Uiso 1 1 calc R U . . .
C9A C 0.7610(8) 0.7437(7) 0.1400(6) 0.060(4) Uani 1 1 d . . . . .
H9A H 0.7517 0.6934 0.1261 0.071 Uiso 1 1 calc R U . . .
C10A C 0.8144(8) 0.7861(6) 0.2028(7) 0.053(4) Uani 1 1 d . . . . .
H10A H 0.8440 0.7654 0.2325 0.064 Uiso 1 1 calc R U . . .
C11A C 0.8262(7) 0.8599(6) 0.2242(5) 0.037(3) Uani 1 1 d . . . . .
H11A H 0.8643 0.8882 0.2683 0.044 Uiso 1 1 calc R U . . .
C12A C 0.7842(6) 0.8938(5) 0.1829(5) 0.032(3) Uani 1 1 d . . . . .
C13A C 0.8049(7) 1.0030(5) 0.1459(5) 0.030(3) Uani 1 1 d . . . . .
C14A C 0.7491(7) 1.0262(5) 0.1006(5) 0.035(3) Uani 1 1 d . . . . .
H14A H 0.6969 1.0277 0.1016 0.042 Uiso 1 1 calc R U . . .
C15A C 0.7679(8) 1.0467(5) 0.0549(5) 0.038(3) Uani 1 1 d . . . . .
H15A H 0.7290 1.0633 0.0263 0.046 Uiso 1 1 calc R U . . .
C16A C 0.8403(8) 1.0438(5) 0.0499(5) 0.038(3) Uani 1 1 d . . . . .
H16A H 0.8520 1.0579 0.0181 0.046 Uiso 1 1 calc R U . . .
C17A C 0.8964(7) 1.0204(6) 0.0912(5) 0.039(3) Uani 1 1 d . . . . .
H17A H 0.9472 1.0175 0.0880 0.047 Uiso 1 1 calc R U . . .
C18A C 0.8786(7) 1.0013(5) 0.1373(5) 0.036(3) Uani 1 1 d . . . . .
H18A H 0.9190 0.9856 0.1657 0.044 Uiso 1 1 calc R U . . .
C19A C 0.8624(6) 1.0293(6) 0.2760(5) 0.031(3) Uani 1 1 d . . . . .
C20A C 0.9219(7) 1.0902(5) 0.2890(6) 0.041(3) Uani 1 1 d . . . . .
H20A H 0.9201 1.1041 0.2531 0.050 Uiso 1 1 calc R U . . .
C21A C 0.9843(7) 1.1322(6) 0.3527(5) 0.051(4) Uani 1 1 d . . . . .
H21A H 1.0239 1.1725 0.3588 0.061 Uiso 1 1 calc R U . . .
C22A C 0.9874(8) 1.1145(8) 0.4050(5) 0.060(4) Uani 1 1 d . . . . .
H22A H 1.0290 1.1422 0.4481 0.071 Uiso 1 1 calc R U . . .
C23A C 0.9291(8) 1.0557(7) 0.3943(5) 0.058(4) Uani 1 1 d . . . . .
H23A H 0.9311 1.0422 0.4304 0.070 Uiso 1 1 calc R U . . .
C24A C 0.8677(7) 1.0160(6) 0.3317(5) 0.050(3) Uani 1 1 d . . . . .
H24A H 0.8268 0.9775 0.3269 0.060 Uiso 1 1 calc R U . . .
C1B C 0.1938(6) 0.5630(5) 0.9156(5) 0.022(2) Uani 1 1 d . . . . .
C2B C 0.1228(6) 0.5097(5) 0.8755(5) 0.032(3) Uani 1 1 d . . . . .
H2B H 0.1188 0.4796 0.8343 0.038 Uiso 1 1 calc R U . . .
C3B C 0.0559(6) 0.4961(5) 0.8908(5) 0.030(3) Uani 1 1 d . . . . .
H3B H 0.0081 0.4577 0.8612 0.036 Uiso 1 1 calc R U . . .
C4B C 0.0608(7) 0.5401(5) 0.9503(5) 0.031(3) Uani 1 1 d . . . . .
H4B H 0.0162 0.5324 0.9625 0.037 Uiso 1 1 calc R U . . .
C5B C 0.1318(7) 0.5959(6) 0.9922(5) 0.039(3) Uani 1 1 d . . . . .
H5B H 0.1360 0.6271 1.0330 0.047 Uiso 1 1 calc R U . . .
C6B C 0.1954(7) 0.6053(6) 0.9739(5) 0.034(3) Uani 1 1 d . . . . .
H6B H 0.2436 0.6434 1.0034 0.041 Uiso 1 1 calc R U . . .
C7B C 0.3579(7) 0.5915(5) 0.9594(5) 0.029(3) Uani 1 1 d . . . . .
C8B C 0.3624(7) 0.5498(6) 0.9983(5) 0.041(3) Uani 1 1 d . . . . .
H8B H 0.3132 0.5157 0.9878 0.049 Uiso 1 1 calc R U . . .
C9B C 0.4333(8) 0.5552(6) 1.0502(5) 0.049(4) Uani 1 1 d . . . . .
H9B H 0.4323 0.5256 1.0749 0.059 Uiso 1 1 calc R U . . .
C10B C 0.5072(8) 0.6044(7) 1.0670(5) 0.052(4) Uani 1 1 d . . . . .
H10B H 0.5568 0.6084 1.1028 0.062 Uiso 1 1 calc R U . . .
C11B C 0.5069(7) 0.6471(7) 1.0309(5) 0.046(3) Uani 1 1 d . . . . .
H11B H 0.5561 0.6813 1.0417 0.056 Uiso 1 1 calc R U . . .
C12B C 0.4322(7) 0.6393(6) 0.9773(5) 0.037(3) Uani 1 1 d . . . . .
H12B H 0.4331 0.6685 0.9523 0.045 Uiso 1 1 calc R U . . .
C13B C 0.2740(6) 0.6504(5) 0.8750(5) 0.029(3) Uani 1 1 d . . . . .
C14B C 0.2355(6) 0.7023(5) 0.8937(4) 0.033(3) Uani 1 1 d . . . . .
H14B H 0.2027 0.6954 0.9166 0.039 Uiso 1 1 calc R U . . .
C15B C 0.2438(8) 0.7655(6) 0.8794(5) 0.051(4) Uani 1 1 d . . . . .
H15B H 0.2161 0.7996 0.8924 0.061 Uiso 1 1 calc R U . . .
C16B C 0.2899(8) 0.7775(6) 0.8480(6) 0.047(3) Uani 1 1 d . . . . .
H16B H 0.2959 0.8201 0.8391 0.056 Uiso 1 1 calc R U . . .
C17B C 0.3281(7) 0.7274(7) 0.8290(6) 0.051(4) Uani 1 1 d . . . . .
H17B H 0.3607 0.7352 0.8062 0.062 Uiso 1 1 calc R U . . .
C18B C 0.3207(7) 0.6652(6) 0.8421(5) 0.036(3) Uani 1 1 d . . . . .
H18B H 0.3486 0.6316 0.8281 0.043 Uiso 1 1 calc R U . . .
C19B C 0.2600(6) 0.5093(5) 0.8316(4) 0.024(2) Uani 1 1 d . . . . .
C20B C 0.2905(6) 0.4507(5) 0.8379(5) 0.029(3) Uani 1 1 d . . . . .
H20B H 0.3238 0.4533 0.8811 0.035 Uiso 1 1 calc R U . . .
C21B C 0.2751(7) 0.3896(6) 0.7857(5) 0.035(3) Uani 1 1 d . . . . .
H21B H 0.2981 0.3520 0.7938 0.042 Uiso 1 1 calc R U . . .
C22B C 0.2267(7) 0.3823(6) 0.7217(5) 0.040(3) Uani 1 1 d . . . . .
H22B H 0.2156 0.3404 0.6852 0.048 Uiso 1 1 calc R U . . .
C23B C 0.1940(7) 0.4408(6) 0.7129(6) 0.048(3) Uani 1 1 d . . . . .
H23B H 0.1592 0.4376 0.6698 0.057 Uiso 1 1 calc R U . . .
C24B C 0.2129(7) 0.5025(6) 0.7671(5) 0.035(3) Uani 1 1 d . . . . .
H24B H 0.1927 0.5414 0.7596 0.041 Uiso 1 1 calc R U . . .
B1 B 0.5334(7) 0.3447(6) 0.3866(5) 0.026(3) Uani 1 1 d . . . . .
H1BB H 0.487(6) 0.354(5) 0.348(4) 0.04(3) Uiso 1 1 d . . . . .
B2 B 0.1757(7) 0.2561(6) 0.3037(5) 0.023(3) Uani 1 1 d . . . . .
H2BB H 0.244(4) 0.294(4) 0.311(3) 0.001(19) Uiso 1 1 d . . . . .
B3 B 0.3092(7) 0.3351(6) 0.1274(5) 0.022(3) Uani 1 1 d . . . . .
H3BB H 0.294(4) 0.334(4) 0.169(3) 0.007(19) Uiso 1 1 d . . . . .
B4 B 0.4129(7) 0.7437(6) 0.2258(5) 0.023(3) Uani 1 1 d . . . . .
H4BB H 0.407(5) 0.787(4) 0.270(3) 0.01(2) Uiso 1 1 d . . . . .
B5 B 0.3426(8) 0.8501(6) 0.4579(6) 0.030(3) Uani 1 1 d . . . . .
H5BB H 0.326(6) 0.869(5) 0.411(5) 0.07(3) Uiso 1 1 d . . . . .
B6 B 0.1031(8) 0.8359(6) 0.1952(6) 0.029(3) Uani 1 1 d . . . . .
H6BB H 0.175(5) 0.830(4) 0.215(3) 0.01(2) Uiso 1 1 d . . . . .
B1A B 0.7896(7) 0.9790(6) 0.2026(6) 0.028(3) Uani 1 1 d . . . . .
B1B B 0.2716(7) 0.5782(6) 0.8947(5) 0.026(3) Uani 1 1 d . . . . .
O1 O 0.1029(6) 0.2077(6) 0.5819(4) 0.079(3) Uani 1 1 d . . . . .
C4S C 0.0376(10) 0.2448(9) 0.5744(9) 0.110(7) Uani 1 1 d . . . . .
H4S1 H 0.0270 0.2600 0.5362 0.132 Uiso 1 1 calc R U . . .
H4S2 H 0.0544 0.2876 0.6146 0.132 Uiso 1 1 calc R U . . .
C3S C -0.0375(10) 0.1946(10) 0.5638(8) 0.113(7) Uani 1 1 d . . . . .
H3S1 H -0.0716 0.1663 0.5163 0.136 Uiso 1 1 calc R U . . .
H3S2 H -0.0716 0.2197 0.5827 0.136 Uiso 1 1 calc R U . . .
C2S C 0.0004(10) 0.1473(13) 0.6016(8) 0.145(10) Uani 1 1 d . . . . .
H2S1 H 0.0135 0.1691 0.6490 0.174 Uiso 1 1 calc R U . . .
H2S2 H -0.0381 0.0992 0.5831 0.174 Uiso 1 1 calc R U . . .
C1S C 0.0794(12) 0.1435(11) 0.5915(10) 0.140(9) Uani 1 1 d . . . . .
H1S1 H 0.1234 0.1410 0.6307 0.168 Uiso 1 1 calc R U . . .
H1S2 H 0.0685 0.1013 0.5524 0.168 Uiso 1 1 calc R U . . .
C5S C 0.4886(11) 0.1589(11) 0.0120(8) 0.132(8) Uani 1 1 d . . . . .
H5S1 H 0.4285 0.1528 -0.0055 0.197 Uiso 1 1 calc R U . . .
H5S2 H 0.5124 0.1876 -0.0075 0.197 Uiso 1 1 calc R U . . .
H5S3 H 0.5136 0.1832 0.0601 0.197 Uiso 1 1 calc R U . . .
C7S C 0.4923(12) 0.0372(12) 0.0054(10) 0.150(11) Uani 1 1 d . . . . .
H7S1 H 0.4310 0.0236 -0.0125 0.180 Uiso 1 1 calc R U . . .
H7S2 H 0.5108 0.0552 0.0539 0.180 Uiso 1 1 calc R U . . .
C6S C 0.504(3) 0.0965(14) -0.003(2) 0.38(4) Uani 1 1 d . . . . .
H6S1 H 0.4812 0.0803 -0.0516 0.450 Uiso 1 1 calc R U . . .
H6S2 H 0.5647 0.1102 0.0124 0.450 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 S5 2.796(3) . ?
U1 S1 2.797(2) . ?
U1 S6 2.800(2) . ?
U1 S4 2.813(2) . ?
U1 S2 2.815(2) . ?
U1 S3 2.829(2) . ?
U1 H1BB 2.46(9) . ?
U1 H2BB 2.20(7) . ?
U1 H3BB 2.43(7) . ?
U2 S10 2.775(3) . ?
U2 S12 2.780(3) . ?
U2 S8 2.787(2) . ?
U2 S7 2.794(3) . ?
U2 S11 2.796(3) . ?
U2 S9 2.821(2) . ?
U2 H4BB 2.47(8) . ?
U2 H5BB 2.41(10) . ?
U2 H6BB 2.29(7) . ?
S1 C6 1.737(9) . ?
S2 C3 1.688(10) . ?
S3 C13 1.717(10) . ?
S4 C18 1.720(11) . ?
S5 C27 1.739(9) . ?
S6 C30 1.707(10) . ?
S7 C39 1.716(10) . ?
S8 C42 1.731(10) . ?
S9 C45A 1.712(12) . ?
S10 C48 1.741(10) . ?
S11 C57 1.707(11) . ?
S12 C61 1.721(9) . ?
N1 C3 1.341(12) . ?
N1 C1 1.377(12) . ?
N1 B1 1.594(13) . ?
N2 C3 1.357(11) . ?
N2 C2 1.382(12) . ?
N2 C97 1.464(12) . ?
N3 C6 1.357(12) . ?
N3 C4 1.365(11) . ?
N3 B1 1.523(14) . ?
N4 C6 1.333(11) . ?
N4 C5 1.359(12) . ?
N4 C75 1.415(12) . ?
N5 C13 1.341(12) . ?
N5 C15 1.382(11) . ?
N5 B2 1.571(13) . ?
N6 C13 1.343(11) . ?
N6 C14 1.377(12) . ?
N6 C72 1.469(12) . ?
N7 C18 1.352(11) . ?
N7 C16 1.389(13) . ?
N7 B2 1.554(12) . ?
N8 C18 1.338(11) . ?
N8 C17 1.364(13) . ?
N8 C99 1.444(11) . ?
N9 C27 1.339(11) . ?
N9 C25 1.401(11) . ?
N9 B3 1.547(12) . ?
N10 C27 1.318(11) . ?
N10 C26 1.384(11) . ?
N10 C71 1.454(11) . ?
N11 C30 1.364(10) . ?
N11 C28 1.366(12) . ?
N11 B3 1.528(14) . ?
N12 C30 1.338(11) . ?
N12 C29 1.387(12) . ?
N12 C98 1.448(11) . ?
N13 C39 1.350(11) . ?
N13 C37 1.367(12) . ?
N13 B4 1.544(13) . ?
N14 C39 1.340(11) . ?
N14 C38 1.375(12) . ?
N14 C69 1.495(11) . ?
N15 C42 1.321(12) . ?
N15 C40 1.413(12) . ?
N15 B4 1.523(13) . ?
N16 C42 1.341(11) . ?
N16 C41 1.351(13) . ?
N16 C70 1.422(13) . ?
N17 C45A 1.345(12) . ?
N17 C43 1.393(13) . ?
N17 B5 1.593(14) . ?
N18 C45A 1.350(12) . ?
N18 C44A 1.401(14) . ?
N18 C74 1.470(13) . ?
N19 C48 1.300(13) . ?
N19 C46A 1.380(12) . ?
N19 B5 1.538(15) . ?
N20 C48 1.394(13) . ?
N20 C47A 1.401(12) . ?
N20 C73 1.417(13) . ?
N21 C55 1.367(12) . ?
N21 C57 1.382(11) . ?
N21 B6 1.544(13) . ?
N22 C57 1.342(13) . ?
N22 C56 1.377(12) . ?
N22 C58 1.447(11) . ?
N23 C61 1.346(11) . ?
N23 C59 1.413(11) . ?
N23 B6 1.535(14) . ?
N24 C61 1.363(12) . ?
N24 C60 1.378(11) . ?
N24 C62 1.487(11) . ?
C1 C2 1.347(12) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C4 C5 1.360(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C12 1.387(14) . ?
C7 C8 1.396(13) . ?
C7 B1 1.581(16) . ?
C8 C9 1.392(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.328(13) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.339(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.390(14) . ?
C19 C24 1.400(12) . ?
C19 B2 1.585(14) . ?
C20 C21 1.409(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(13) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.340(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.366(13) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C36 1.392(13) . ?
C31 C32 1.400(14) . ?
C31 B3 1.591(14) . ?
C32 C33 1.394(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.341(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40 C41 1.306(15) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C43 C44A 1.332(14) . ?
C43 H43 0.9500 . ?
C44 C42A 1.356(15) . ?
C44 C45 1.376(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.328(17) . ?
C46 H46 0.9500 . ?
C47 C48A 1.334(14) . ?
C47 H47 0.9500 . ?
C42A C48A 1.405(13) . ?
C42A B4 1.606(14) . ?
C44A H44A 0.9500 . ?
C46A C47A 1.353(15) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C49 C54 1.377(13) . ?
C49 C50 1.419(15) . ?
C49 B5 1.557(16) . ?
C50 C51 1.369(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.421(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.335(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(15) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.342(13) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.343(14) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.374(14) . ?
C63 C68 1.404(13) . ?
C63 B6 1.603(15) . ?
C64 C65 1.381(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.364(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.369(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(13) . ?
C67 H67 0.9500 . ?
C68 H68 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 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C1A C6A 1.371(14) . ?
C1A C2A 1.418(14) . ?
C1A B1A 1.625(16) . ?
C2A C3A 1.369(15) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.351(16) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.365(15) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.425(15) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C12A 1.380(13) . ?
C7A C8A 1.382(15) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.358(16) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.357(15) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.398(14) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.406(13) . ?
C11A H11A 0.9500 . ?
C12A B1A 1.638(15) . ?
C13A C18A 1.411(15) . ?
C13A C14A 1.412(13) . ?
C13A B1A 1.636(15) . ?
C14A C15A 1.386(14) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.353(15) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.365(14) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.370(14) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C24A 1.378(14) . ?
C19A C20A 1.402(14) . ?
C19A B1A 1.643(15) . ?
C20A C21A 1.413(14) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.356(15) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.376(16) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.384(14) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C1B C2B 1.363(13) . ?
C1B C6B 1.372(13) . ?
C1B B1B 1.657(16) . ?
C2B C3B 1.388(14) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.382(14) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.391(14) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.366(15) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C12B 1.384(14) . ?
C7B C8B 1.401(13) . ?
C7B B1B 1.647(14) . ?
C8B C9B 1.368(13) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.400(17) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.375(16) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.414(14) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.385(14) . ?
C13B C14B 1.388(13) . ?
C13B B1B 1.664(14) . ?
C14B C15B 1.423(14) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.330(17) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.361(16) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.388(14) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C24B 1.389(12) . ?
C19B C20B 1.400(13) . ?
C19B B1B 1.637(15) . ?
C20B C21B 1.376(13) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.382(13) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.430(14) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.395(14) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
B1 H1BB 1.07(9) . ?
B2 H2BB 1.28(7) . ?
B3 H3BB 1.10(7) . ?
B4 H4BB 1.20(7) . ?
B5 H5BB 1.22(10) . ?
B6 H6BB 1.24(8) . ?
O1 C1S 1.424(18) . ?
O1 C4S 1.462(18) . ?
C4S C3S 1.47(2) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C3S C2S 1.55(2) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C2S C1S 1.53(2) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C5S C6S 1.31(3) . ?
C5S H5S1 0.9801 . ?
C5S H5S2 0.9801 . ?
C5S H5S3 0.9801 . ?
C7S C6S 1.28(3) . ?
C7S C7S 1.54(4) 2_655 ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?

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
S5 U1 S1 132.01(7) . . ?
S5 U1 S6 85.61(8) . . ?
S1 U1 S6 76.31(7) . . ?
S5 U1 S4 141.97(7) . . ?
S1 U1 S4 76.86(7) . . ?
S6 U1 S4 77.84(7) . . ?
S5 U1 S2 82.24(8) . . ?
S1 U1 S2 85.18(7) . . ?
S6 U1 S2 141.54(7) . . ?
S4 U1 S2 130.46(8) . . ?
S5 U1 S3 82.69(8) . . ?
S1 U1 S3 140.99(8) . . ?
S6 U1 S3 131.68(7) . . ?
S4 U1 S3 83.30(7) . . ?
S2 U1 S3 82.67(7) . . ?
S5 U1 H1BB 65(2) . . ?
S1 U1 H1BB 67(2) . . ?
S6 U1 H1BB 69(2) . . ?
S4 U1 H1BB 136(2) . . ?
S2 U1 H1BB 72(2) . . ?
S3 U1 H1BB 141(2) . . ?
S5 U1 H2BB 140.9(17) . . ?
S1 U1 H2BB 69.3(16) . . ?
S6 U1 H2BB 133.4(17) . . ?
S4 U1 H2BB 64.7(17) . . ?
S2 U1 H2BB 65.8(17) . . ?
S3 U1 H2BB 71.9(16) . . ?
H1BB U1 H2BB 121(3) . . ?
S5 U1 H3BB 70.5(17) . . ?
S1 U1 H3BB 135.7(16) . . ?
S6 U1 H3BB 67.4(16) . . ?
S4 U1 H3BB 71.5(17) . . ?
S2 U1 H3BB 139.1(16) . . ?
S3 U1 H3BB 64.5(16) . . ?
H1BB U1 H3BB 119(3) . . ?
H2BB U1 H3BB 120(2) . . ?
S10 U2 S12 128.32(8) . . ?
S10 U2 S8 141.81(9) . . ?
S12 U2 S8 86.04(8) . . ?
S10 U2 S7 76.92(8) . . ?
S12 U2 S7 141.43(7) . . ?
S8 U2 S7 84.68(8) . . ?
S10 U2 S11 75.12(8) . . ?
S12 U2 S11 84.21(8) . . ?
S8 U2 S11 131.51(7) . . ?
S7 U2 S11 74.49(8) . . ?
S10 U2 S9 86.90(8) . . ?
S12 U2 S9 83.13(8) . . ?
S8 U2 S9 80.79(7) . . ?
S7 U2 S9 131.73(8) . . ?
S11 U2 S9 144.14(8) . . ?
S10 U2 H4BB 65.4(17) . . ?
S12 U2 H4BB 146.3(17) . . ?
S8 U2 H4BB 76.6(16) . . ?
S7 U2 H4BB 66.0(16) . . ?
S11 U2 H4BB 128.8(17) . . ?
S9 U2 H4BB 65.9(16) . . ?
S10 U2 H5BB 60(3) . . ?
S12 U2 H5BB 68(3) . . ?
S8 U2 H5BB 146(2) . . ?
S7 U2 H5BB 129(2) . . ?
S11 U2 H5BB 70(2) . . ?
S9 U2 H5BB 75(2) . . ?
H4BB U2 H5BB 113(3) . . ?
S10 U2 H6BB 136.9(18) . . ?
S12 U2 H6BB 71(2) . . ?
S8 U2 H6BB 63.1(18) . . ?
S7 U2 H6BB 71.4(19) . . ?
S11 U2 H6BB 68.8(18) . . ?
S9 U2 H6BB 136.2(18) . . ?
H4BB U2 H6BB 123(2) . . ?
H5BB U2 H6BB 123(3) . . ?
C6 S1 U1 106.7(3) . . ?
C3 S2 U1 104.3(3) . . ?
C13 S3 U1 106.7(3) . . ?
C18 S4 U1 109.5(3) . . ?
C27 S5 U1 101.4(4) . . ?
C30 S6 U1 106.6(3) . . ?
C39 S7 U2 108.9(3) . . ?
C42 S8 U2 104.0(3) . . ?
C45A S9 U2 103.0(3) . . ?
C48 S10 U2 104.9(4) . . ?
C57 S11 U2 107.7(3) . . ?
C61 S12 U2 108.0(4) . . ?
C3 N1 C1 108.4(8) . . ?
C3 N1 B1 124.5(8) . . ?
C1 N1 B1 127.1(9) . . ?
C3 N2 C2 109.5(8) . . ?
C3 N2 C97 124.7(8) . . ?
C2 N2 C97 125.7(8) . . ?
C6 N3 C4 106.4(8) . . ?
C6 N3 B1 128.3(8) . . ?
C4 N3 B1 125.1(9) . . ?
C6 N4 C5 109.1(9) . . ?
C6 N4 C75 126.7(8) . . ?
C5 N4 C75 124.1(8) . . ?
C13 N5 C15 108.0(8) . . ?
C13 N5 B2 122.7(8) . . ?
C15 N5 B2 129.2(8) . . ?
C13 N6 C14 108.1(8) . . ?
C13 N6 C72 127.0(9) . . ?
C14 N6 C72 124.9(9) . . ?
C18 N7 C16 107.5(8) . . ?
C18 N7 B2 127.8(9) . . ?
C16 N7 B2 124.6(8) . . ?
C18 N8 C17 109.8(8) . . ?
C18 N8 C99 125.6(9) . . ?
C17 N8 C99 124.5(8) . . ?
C27 N9 C25 106.4(8) . . ?
C27 N9 B3 124.5(7) . . ?
C25 N9 B3 128.7(7) . . ?
C27 N10 C26 109.1(8) . . ?
C27 N10 C71 125.5(8) . . ?
C26 N10 C71 125.2(8) . . ?
C30 N11 C28 108.3(8) . . ?
C30 N11 B3 126.8(8) . . ?
C28 N11 B3 124.9(8) . . ?
C30 N12 C29 111.1(8) . . ?
C30 N12 C98 126.6(8) . . ?
C29 N12 C98 122.2(9) . . ?
C39 N13 C37 108.1(8) . . ?
C39 N13 B4 128.8(9) . . ?
C37 N13 B4 123.0(8) . . ?
C39 N14 C38 110.7(8) . . ?
C39 N14 C69 124.7(9) . . ?
C38 N14 C69 124.5(8) . . ?
C42 N15 C40 106.9(9) . . ?
C42 N15 B4 126.5(8) . . ?
C40 N15 B4 126.4(9) . . ?
C42 N16 C41 106.4(9) . . ?
C42 N16 C70 126.8(9) . . ?
C41 N16 C70 126.9(9) . . ?
C45A N17 C43 108.2(9) . . ?
C45A N17 B5 124.2(10) . . ?
C43 N17 B5 127.5(9) . . ?
C45A N18 C44A 109.8(9) . . ?
C45A N18 C74 126.1(10) . . ?
C44A N18 C74 124.1(10) . . ?
C48 N19 C46A 108.4(9) . . ?
C48 N19 B5 127.5(9) . . ?
C46A N19 B5 124.1(9) . . ?
C48 N20 C47A 105.7(10) . . ?
C48 N20 C73 127.6(9) . . ?
C47A N20 C73 126.7(9) . . ?
C55 N21 C57 107.0(8) . . ?
C55 N21 B6 124.8(8) . . ?
C57 N21 B6 127.9(9) . . ?
C57 N22 C56 109.7(8) . . ?
C57 N22 C58 125.1(9) . . ?
C56 N22 C58 125.1(9) . . ?
C61 N23 C59 106.6(8) . . ?
C61 N23 B6 125.0(8) . . ?
C59 N23 B6 128.0(8) . . ?
C61 N24 C60 109.5(8) . . ?
C61 N24 C62 124.7(8) . . ?
C60 N24 C62 125.7(8) . . ?
C2 C1 N1 108.9(9) . . ?
C2 C1 H1 125.5 . . ?
N1 C1 H1 125.6 . . ?
C1 C2 N2 105.9(9) . . ?
C1 C2 H2 127.0 . . ?
N2 C2 H2 127.0 . . ?
N1 C3 N2 107.3(8) . . ?
N1 C3 S2 127.4(8) . . ?
N2 C3 S2 125.1(8) . . ?
C5 C4 N3 109.1(9) . . ?
C5 C4 H4 125.5 . . ?
N3 C4 H4 125.5 . . ?
N4 C5 C4 106.4(9) . . ?
N4 C5 H5 126.8 . . ?
C4 C5 H5 126.8 . . ?
N4 C6 N3 109.0(8) . . ?
N4 C6 S1 123.0(8) . . ?
N3 C6 S1 128.0(7) . . ?
C12 C7 C8 116.4(11) . . ?
C12 C7 B1 120.5(9) . . ?
C8 C7 B1 123.1(10) . . ?
C9 C8 C7 122.7(12) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C10 C9 C8 120.5(12) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 118.5(13) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C10 C11 C12 120.7(12) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 121.2(10) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N5 C13 N6 108.2(8) . . ?
N5 C13 S3 127.5(7) . . ?
N6 C13 S3 124.3(7) . . ?
C15 C14 N6 107.9(9) . . ?
C15 C14 H14 126.1 . . ?
N6 C14 H14 126.0 . . ?
C14 C15 N5 107.8(9) . . ?
C14 C15 H15 126.1 . . ?
N5 C15 H15 126.1 . . ?
C17 C16 N7 108.0(10) . . ?
C17 C16 H16 126.0 . . ?
N7 C16 H16 126.0 . . ?
C16 C17 N8 107.1(9) . . ?
C16 C17 H17 126.5 . . ?
N8 C17 H17 126.5 . . ?
N8 C18 N7 107.5(9) . . ?
N8 C18 S4 123.7(7) . . ?
N7 C18 S4 128.7(7) . . ?
C20 C19 C24 115.6(9) . . ?
C20 C19 B2 123.1(9) . . ?
C24 C19 B2 121.2(9) . . ?
C19 C20 C21 123.5(10) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.2 . . ?
C22 C21 C20 118.0(12) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C23 C22 C21 119.5(10) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.8(10) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C19 121.6(10) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C26 C25 N9 108.5(8) . . ?
C26 C25 H25 125.8 . . ?
N9 C25 H25 125.8 . . ?
C25 C26 N10 106.3(9) . . ?
C25 C26 H26 126.8 . . ?
N10 C26 H26 126.8 . . ?
N10 C27 N9 109.7(8) . . ?
N10 C27 S5 124.7(7) . . ?
N9 C27 S5 125.6(7) . . ?
C29 C28 N11 109.3(8) . . ?
C29 C28 H28 125.3 . . ?
N11 C28 H28 125.3 . . ?
C28 C29 N12 104.5(9) . . ?
C28 C29 H29 127.7 . . ?
N12 C29 H29 127.7 . . ?
N12 C30 N11 106.7(8) . . ?
N12 C30 S6 124.0(7) . . ?
N11 C30 S6 129.3(7) . . ?
C36 C31 C32 115.6(9) . . ?
C36 C31 B3 123.4(9) . . ?
C32 C31 B3 120.9(9) . . ?
C33 C32 C31 122.6(10) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C34 C33 C32 118.8(10) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 121.0(9) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.0(10) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 122.9(10) . . ?
C31 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 N13 109.5(10) . . ?
C38 C37 H37 125.3 . . ?
N13 C37 H37 125.3 . . ?
C37 C38 N14 105.1(9) . . ?
C37 C38 H38 127.4 . . ?
N14 C38 H38 127.4 . . ?
N14 C39 N13 106.5(8) . . ?
N14 C39 S7 123.6(7) . . ?
N13 C39 S7 129.8(7) . . ?
C41 C40 N15 105.9(10) . . ?
C41 C40 H40 127.1 . . ?
N15 C40 H40 127.0 . . ?
C40 C41 N16 111.0(9) . . ?
C40 C41 H41 124.5 . . ?
N16 C41 H41 124.5 . . ?
N15 C42 N16 109.9(9) . . ?
N15 C42 S8 127.0(8) . . ?
N16 C42 S8 123.2(8) . . ?
C44A C43 N17 109.2(10) . . ?
C44A C43 H43 125.4 . . ?
N17 C43 H43 125.4 . . ?
C42A C44 C45 123.1(11) . . ?
C42A C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C44 C45 C46 118.0(13) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C47 C46 C45 120.6(11) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48A 119.9(12) . . ?
C46 C47 H47 120.0 . . ?
C48A C47 H47 120.0 . . ?
C44 C42A C48A 114.9(10) . . ?
C44 C42A B4 124.4(9) . . ?
C48A C42A B4 120.8(10) . . ?
C43 C44A N18 105.7(11) . . ?
C43 C44A H44A 127.2 . . ?
N18 C44A H44A 127.2 . . ?
N17 C45A N18 107.1(10) . . ?
N17 C45A S9 127.0(8) . . ?
N18 C45A S9 125.7(8) . . ?
C47A C46A N19 108.8(10) . . ?
C47A C46A H46A 125.6 . . ?
N19 C46A H46A 125.6 . . ?
C46A C47A N20 107.0(9) . . ?
C46A C47A H47A 126.5 . . ?
N20 C47A H47A 126.5 . . ?
C47 C48A C42A 123.4(12) . . ?
C47 C48A H48A 118.3 . . ?
C42A C48A H48A 118.3 . . ?
N19 C48 N20 110.0(9) . . ?
N19 C48 S10 130.4(8) . . ?
N20 C48 S10 119.5(9) . . ?
C54 C49 C50 114.5(11) . . ?
C54 C49 B5 124.1(10) . . ?
C50 C49 B5 121.4(9) . . ?
C51 C50 C49 122.3(12) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 118.3(13) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C53 C52 C51 121.0(12) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 118.6(12) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C53 C54 C49 125.2(12) . . ?
C53 C54 H54 117.4 . . ?
C49 C54 H54 117.4 . . ?
C56 C55 N21 109.7(9) . . ?
C56 C55 H55 125.2 . . ?
N21 C55 H55 125.1 . . ?
C55 C56 N22 106.4(9) . . ?
C55 C56 H56 126.8 . . ?
N22 C56 H56 126.8 . . ?
N22 C57 N21 107.2(9) . . ?
N22 C57 S11 123.5(8) . . ?
N21 C57 S11 129.3(8) . . ?
N22 C58 H58A 109.5 . . ?
N22 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N22 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 N23 109.1(8) . . ?
C60 C59 H59 125.4 . . ?
N23 C59 H59 125.4 . . ?
C59 C60 N24 106.4(9) . . ?
C59 C60 H60 126.8 . . ?
N24 C60 H60 126.8 . . ?
N23 C61 N24 108.3(8) . . ?
N23 C61 S12 126.9(8) . . ?
N24 C61 S12 124.5(8) . . ?
N24 C62 H62A 109.5 . . ?
N24 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N24 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 114.1(8) . . ?
C64 C63 B6 121.5(9) . . ?
C68 C63 B6 124.3(10) . . ?
C63 C64 C65 123.7(10) . . ?
C63 C64 H64 118.1 . . ?
C65 C64 H64 118.1 . . ?
C66 C65 C64 120.3(11) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C67 119.1(9) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 H66 120.5 . . ?
C66 C67 C68 119.6(10) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C67 C68 C63 123.2(10) . . ?
C67 C68 H68 118.4 . . ?
C63 C68 H68 118.4 . . ?
N14 C69 H69A 109.5 . . ?
N14 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N14 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N16 C70 H70A 109.5 . . ?
N16 C70 H70B 109.4 . . ?
H70A C70 H70B 109.5 . . ?
N16 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N10 C71 H71A 109.5 . . ?
N10 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N10 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N6 C72 H72A 109.5 . . ?
N6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N20 C73 H73A 109.5 . . ?
N20 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N20 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N18 C74 H74A 109.5 . . ?
N18 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N18 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N4 C75 H75A 109.5 . . ?
N4 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N4 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N2 C97 H97A 109.5 . . ?
N2 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N2 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N12 C98 H98A 109.5 . . ?
N12 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N12 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N8 C99 H99A 109.5 . . ?
N8 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N8 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C6A C1A C2A 114.7(11) . . ?
C6A C1A B1A 123.4(10) . . ?
C2A C1A B1A 121.8(10) . . ?
C3A C2A C1A 122.0(12) . . ?
C3A C2A H2A 119.0 . . ?
C1A C2A H2A 119.0 . . ?
C4A C3A C2A 121.9(12) . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A H3A 119.1 . . ?
C3A C4A C5A 119.2(12) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C4A C5A C6A 119.1(12) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C1A C6A C5A 122.9(11) . . ?
C1A C6A H6A 118.6 . . ?
C5A C6A H6A 118.6 . . ?
C12A C7A C8A 125.7(11) . . ?
C12A C7A H7A 117.2 . . ?
C8A C7A H7A 117.2 . . ?
C9A C8A C7A 119.0(11) . . ?
C9A C8A H8A 120.5 . . ?
C7A C8A H8A 120.5 . . ?
C10A C9A C8A 119.4(12) . . ?
C10A C9A H9A 120.3 . . ?
C8A C9A H9A 120.3 . . ?
C9A C10A C11A 120.5(11) . . ?
C9A C10A H10A 119.7 . . ?
C11A C10A H10A 119.7 . . ?
C10A C11A C12A 122.7(10) . . ?
C10A C11A H11A 118.7 . . ?
C12A C11A H11A 118.7 . . ?
C7A C12A C11A 112.7(10) . . ?
C7A C12A B1A 119.9(9) . . ?
C11A C12A B1A 127.5(9) . . ?
C18A C13A C14A 112.7(10) . . ?
C18A C13A B1A 121.3(9) . . ?
C14A C13A B1A 126.1(10) . . ?
C15A C14A C13A 122.2(11) . . ?
C15A C14A H14A 118.9 . . ?
C13A C14A H14A 118.9 . . ?
C16A C15A C14A 121.6(10) . . ?
C16A C15A H15A 119.2 . . ?
C14A C15A H15A 119.2 . . ?
C15A C16A C17A 119.3(11) . . ?
C15A C16A H16A 120.4 . . ?
C17A C16A H16A 120.3 . . ?
C16A C17A C18A 119.3(12) . . ?
C16A C17A H17A 120.4 . . ?
C18A C17A H17A 120.4 . . ?
C17A C18A C13A 125.0(11) . . ?
C17A C18A H18A 117.5 . . ?
C13A C18A H18A 117.5 . . ?
C24A C19A C20A 113.8(10) . . ?
C24A C19A B1A 121.6(10) . . ?
C20A C19A B1A 124.5(10) . . ?
C19A C20A C21A 123.3(11) . . ?
C19A C20A H20A 118.3 . . ?
C21A C20A H20A 118.4 . . ?
C22A C21A C20A 119.7(12) . . ?
C22A C21A H21A 120.2 . . ?
C20A C21A H21A 120.2 . . ?
C21A C22A C23A 118.7(11) . . ?
C21A C22A H22A 120.7 . . ?
C23A C22A H22A 120.7 . . ?
C22A C23A C24A 120.8(12) . . ?
C22A C23A H23A 119.6 . . ?
C24A C23A H23A 119.6 . . ?
C19A C24A C23A 123.7(12) . . ?
C19A C24A H24A 118.1 . . ?
C23A C24A H24A 118.1 . . ?
C2B C1B C6B 115.0(10) . . ?
C2B C1B B1B 122.9(9) . . ?
C6B C1B B1B 122.0(9) . . ?
C1B C2B C3B 124.6(10) . . ?
C1B C2B H2B 117.7 . . ?
C3B C2B H2B 117.7 . . ?
C4B C3B C2B 118.0(10) . . ?
C4B C3B H3B 121.0 . . ?
C2B C3B H3B 121.0 . . ?
C3B C4B C5B 119.1(11) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
C6B C5B C4B 119.3(10) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C5B C6B C1B 123.9(11) . . ?
C5B C6B H6B 118.1 . . ?
C1B C6B H6B 118.1 . . ?
C12B C7B C8B 114.4(10) . . ?
C12B C7B B1B 124.3(9) . . ?
C8B C7B B1B 121.0(9) . . ?
C9B C8B C7B 124.0(12) . . ?
C9B C8B H8B 118.0 . . ?
C7B C8B H8B 118.0 . . ?
C8B C9B C10B 119.8(11) . . ?
C8B C9B H9B 120.1 . . ?
C10B C9B H9B 120.1 . . ?
C11B C10B C9B 119.1(10) . . ?
C11B C10B H10B 120.5 . . ?
C9B C10B H10B 120.5 . . ?
C10B C11B C12B 119.1(12) . . ?
C10B C11B H11B 120.5 . . ?
C12B C11B H11B 120.5 . . ?
C7B C12B C11B 123.6(11) . . ?
C7B C12B H12B 118.2 . . ?
C11B C12B H12B 118.2 . . ?
C18B C13B C14B 115.1(10) . . ?
C18B C13B B1B 121.0(10) . . ?
C14B C13B B1B 123.8(10) . . ?
C13B C14B C15B 121.7(11) . . ?
C13B C14B H14B 119.2 . . ?
C15B C14B H14B 119.2 . . ?
C16B C15B C14B 121.1(12) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
C15B C16B C17B 118.4(11) . . ?
C15B C16B H16B 120.8 . . ?
C17B C16B H16B 120.8 . . ?
C16B C17B C18B 121.8(13) . . ?
C16B C17B H17B 119.1 . . ?
C18B C17B H17B 119.1 . . ?
C13B C18B C17B 122.0(11) . . ?
C13B C18B H18B 119.0 . . ?
C17B C18B H18B 119.0 . . ?
C24B C19B C20B 114.8(9) . . ?
C24B C19B B1B 121.6(9) . . ?
C20B C19B B1B 123.3(8) . . ?
C21B C20B C19B 124.3(9) . . ?
C21B C20B H20B 117.9 . . ?
C19B C20B H20B 117.9 . . ?
C20B C21B C22B 120.7(10) . . ?
C20B C21B H21B 119.6 . . ?
C22B C21B H21B 119.6 . . ?
C21B C22B C23B 116.9(10) . . ?
C21B C22B H22B 121.5 . . ?
C23B C22B H22B 121.5 . . ?
C24B C23B C22B 120.4(10) . . ?
C24B C23B H23B 119.8 . . ?
C22B C23B H23B 119.8 . . ?
C19B C24B C23B 122.8(10) . . ?
C19B C24B H24B 118.6 . . ?
C23B C24B H24B 118.6 . . ?
N3 B1 C7 114.8(8) . . ?
N3 B1 N1 106.2(8) . . ?
C7 B1 N1 111.9(9) . . ?
N3 B1 H1BB 110(5) . . ?
C7 B1 H1BB 106(5) . . ?
N1 B1 H1BB 108(5) . . ?
N7 B2 N5 106.4(7) . . ?
N7 B2 C19 112.8(9) . . ?
N5 B2 C19 112.6(8) . . ?
N7 B2 H2BB 103(3) . . ?
N5 B2 H2BB 112(3) . . ?
C19 B2 H2BB 109(3) . . ?
N11 B3 N9 110.1(8) . . ?
N11 B3 C31 115.8(8) . . ?
N9 B3 C31 112.0(8) . . ?
N11 B3 H3BB 111(4) . . ?
N9 B3 H3BB 101(4) . . ?
C31 B3 H3BB 106(4) . . ?
N15 B4 N13 110.2(7) . . ?
N15 B4 C42A 114.6(8) . . ?
N13 B4 C42A 113.1(9) . . ?
N15 B4 H4BB 116(4) . . ?
N13 B4 H4BB 107(3) . . ?
C42A B4 H4BB 96(4) . . ?
N19 B5 C49 115.1(9) . . ?
N19 B5 N17 106.8(8) . . ?
C49 B5 N17 112.9(10) . . ?
N19 B5 H5BB 98(5) . . ?
C49 B5 H5BB 108(5) . . ?
N17 B5 H5BB 116(5) . . ?
N23 B6 N21 104.8(9) . . ?
N23 B6 C63 112.6(8) . . ?
N21 B6 C63 115.1(8) . . ?
N23 B6 H6BB 105(4) . . ?
N21 B6 H6BB 109(3) . . ?
C63 B6 H6BB 110(4) . . ?
C1A B1A C13A 110.2(9) . . ?
C1A B1A C12A 108.9(9) . . ?
C13A B1A C12A 107.4(8) . . ?
C1A B1A C19A 106.1(8) . . ?
C13A B1A C19A 110.2(9) . . ?
C12A B1A C19A 114.0(8) . . ?
C19B B1B C7B 110.9(8) . . ?
C19B B1B C1B 109.6(8) . . ?
C7B B1B C1B 107.1(8) . . ?
C19B B1B C13B 109.5(8) . . ?
C7B B1B C13B 109.5(8) . . ?
C1B B1B C13B 110.3(8) . . ?
C1S O1 C4S 110.8(14) . . ?
O1 C4S C3S 107.3(15) . . ?
O1 C4S H4S1 110.3 . . ?
C3S C4S H4S1 110.3 . . ?
O1 C4S H4S2 110.2 . . ?
C3S C4S H4S2 110.2 . . ?
H4S1 C4S H4S2 108.5 . . ?
C4S C3S C2S 101.5(15) . . ?
C4S C3S H3S1 111.4 . . ?
C2S C3S H3S1 111.4 . . ?
C4S C3S H3S2 111.5 . . ?
C2S C3S H3S2 111.5 . . ?
H3S1 C3S H3S2 109.3 . . ?
C1S C2S C3S 104.0(14) . . ?
C1S C2S H2S1 111.0 . . ?
C3S C2S H2S1 110.9 . . ?
C1S C2S H2S2 110.9 . . ?
C3S C2S H2S2 111.0 . . ?
H2S1 C2S H2S2 109.0 . . ?
O1 C1S C2S 104.5(17) . . ?
O1 C1S H1S1 110.8 . . ?
C2S C1S H1S1 110.8 . . ?
O1 C1S H1S2 110.9 . . ?
C2S C1S H1S2 110.9 . . ?
H1S1 C1S H1S2 108.9 . . ?
C6S C5S H5S1 109.6 . . ?
C6S C5S H5S2 109.3 . . ?
H5S1 C5S H5S2 109.5 . . ?
C6S C5S H5S3 109.6 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C6S C7S C7S 149(4) . 2_655 ?
C6S C7S H7S1 99.5 . . ?
C7S C7S H7S1 99.5 2_655 . ?
C6S C7S H7S2 99.6 . . ?
C7S C7S H7S2 99.5 2_655 . ?
H7S1 C7S H7S2 104.1 . . ?
C7S C6S C5S 142(5) . . ?
C7S C6S H6S1 101.4 . . ?
C5S C6S H6S1 101.4 . . ?
C7S C6S H6S2 101.4 . . ?
C5S C6S H6S2 101.4 . . ?
H6S1 C6S H6S2 104.5 . . ?

_refine_diff_density_max         1.778
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.174

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 550 336 ' '
_platon_squeeze_details          
;
;



