# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1412406'
_audit_update_record             
;
2015-07-12 deposited with the CCDC.
2017-09-14 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            'C30 H38 Cl2 N4 O2 Th'
_chemical_formula_weight         789.58

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.1064(3)
_cell_length_b                   12.5806(4)
_cell_length_c                   26.4577(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3031.10(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5493
_cell_measurement_theta_min      1.539
_cell_measurement_theta_max      25.446

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.129
_shelx_estimated_absorpt_T_min   0.233
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51711
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5579
_reflns_number_gt                5493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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 ApexII suite, 2008'
_computing_cell_refinement       'Bruker ApexII suite, 2008'
_computing_data_reduction        'Bruker ApexII suite, 2008'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+2.7160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.394(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5579
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0476
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.11311(2) 0.01376(2) 0.62998(2) 0.00923(6) Uani 1 1 d . . . . .
Cl1 Cl -0.10320(17) 0.12463(10) 0.57980(5) 0.0165(3) Uani 1 1 d . . . . .
Cl2 Cl -0.00193(15) 0.07094(11) 0.72251(5) 0.0159(3) Uani 1 1 d . . . . .
O100 O -0.1141(5) -0.1099(3) 0.64129(12) 0.0152(8) Uani 1 1 d . . . . .
O200 O 0.1909(4) 0.2098(3) 0.63856(14) 0.0151(9) Uani 1 1 d . . . . .
N21 N 0.3619(4) 0.0214(3) 0.66666(14) 0.0096(9) Uani 1 1 d . . . . .
N10 N 0.1243(5) -0.1190(3) 0.56093(16) 0.0132(10) Uani 1 1 d . . . . .
C10 C 0.1108(7) -0.0541(4) 0.51699(18) 0.0120(10) Uani 1 1 d . . . . .
N11 N 0.2868(5) 0.0544(4) 0.56099(16) 0.0111(10) Uani 1 1 d . . . . .
C14 C -0.0065(6) 0.0076(5) 0.4408(2) 0.0184(12) Uani 1 1 d . . . . .
H14 H -0.0765 -0.0030 0.4146 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1989(6) 0.0393(4) 0.5171(2) 0.0123(12) Uani 1 1 d . . . . .
N20 N 0.2081(5) -0.1556(4) 0.66454(17) 0.0122(10) Uani 1 1 d . . . . .
C13 C 0.0821(7) 0.0979(5) 0.4404(2) 0.0188(13) Uani 1 1 d . . . . .
H13 H 0.0738 0.1483 0.4139 0.023 Uiso 1 1 calc R U . . .
C15 C 0.0070(6) -0.0663(5) 0.4787(2) 0.0166(13) Uani 1 1 d . . . . .
H15 H -0.0555 -0.1268 0.4789 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1813(6) 0.1135(4) 0.4786(2) 0.0159(12) Uani 1 1 d . . . . .
H12 H 0.2392 0.1763 0.4789 0.019 Uiso 1 1 calc R U . . .
C25 C 0.3826(6) 0.0138(4) 0.76080(18) 0.0142(11) Uani 1 1 d . . . . .
H25 H 0.4376 0.0779 0.7621 0.017 Uiso 1 1 calc R U . . .
C20 C 0.3424(6) -0.0282(4) 0.71419(19) 0.0107(11) Uani 1 1 d . . . . .
C22 C 0.2186(6) -0.1733(5) 0.7585(2) 0.0154(12) Uani 1 1 d . . . . .
H22 H 0.1598 -0.2356 0.7577 0.018 Uiso 1 1 calc R U . . .
C21 C 0.2602(6) -0.1241(4) 0.71308(19) 0.0117(12) Uani 1 1 d . . . . .
C23 C 0.2630(7) -0.1311(5) 0.8042(2) 0.0188(13) Uani 1 1 d . . . . .
H23 H 0.2386 -0.1664 0.8349 0.023 Uiso 1 1 calc R U . . .
C203 C 0.1883(7) 0.2880(4) 0.5980(2) 0.0163(13) Uani 1 1 d . . . . .
H20A H 0.1206 0.2660 0.5706 0.020 Uiso 1 1 calc R U . . .
H20B H 0.2876 0.2989 0.5837 0.020 Uiso 1 1 calc R U . . .
C202 C 0.1336(7) 0.3874(4) 0.6242(2) 0.0256(14) Uani 1 1 d . . . . .
H20C H 0.1661 0.4522 0.6062 0.031 Uiso 1 1 calc R U . . .
H20D H 0.0251 0.3876 0.6267 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3433(6) -0.0370(4) 0.8054(2) 0.0177(13) Uani 1 1 d . . . . .
H24 H 0.3715 -0.0073 0.8370 0.021 Uiso 1 1 calc R U . . .
C103 C -0.2185(7) -0.1396(5) 0.6023(2) 0.0242(14) Uani 1 1 d . . . . .
H10A H -0.1687 -0.1811 0.5755 0.029 Uiso 1 1 calc R U . . .
H10B H -0.2616 -0.0752 0.5867 0.029 Uiso 1 1 calc R U . . .
C100 C -0.1366(7) -0.1791(5) 0.6843(2) 0.0245(15) Uani 1 1 d . . . . .
H10C H -0.1201 -0.1401 0.7163 0.029 Uiso 1 1 calc R U . . .
H10D H -0.0686 -0.2404 0.6829 0.029 Uiso 1 1 calc R U . . .
C200 C 0.2390(7) 0.2654(5) 0.6838(2) 0.0222(14) Uani 1 1 d . . . . .
H20E H 0.3460 0.2560 0.6888 0.027 Uiso 1 1 calc R U . . .
H20F H 0.1871 0.2378 0.7139 0.027 Uiso 1 1 calc R U . . .
C101 C -0.2938(8) -0.2158(6) 0.6805(2) 0.0314(17) Uani 1 1 d . . . . .
H10E H -0.3029 -0.2909 0.6912 0.038 Uiso 1 1 calc R U . . .
H10F H -0.3583 -0.1715 0.7020 0.038 Uiso 1 1 calc R U . . .
C102 C -0.3341(9) -0.2037(7) 0.6258(3) 0.056(3) Uani 1 1 d . . . . .
H10G H -0.3403 -0.2742 0.6094 0.067 Uiso 1 1 calc R U . . .
H10H H -0.4303 -0.1679 0.6225 0.067 Uiso 1 1 calc R U . . .
C201 C 0.2030(12) 0.3801(5) 0.6757(3) 0.050(2) Uani 1 1 d . . . . .
H20G H 0.2933 0.4239 0.6772 0.060 Uiso 1 1 calc R U . . .
H20H H 0.1341 0.4054 0.7020 0.060 Uiso 1 1 calc R U . . .
C35 C 0.6161(7) 0.0791(4) 0.6868(2) 0.0191(12) Uani 1 1 d . . . . .
H35A H 0.6959 0.1157 0.6690 0.029 Uiso 1 1 calc R U . . .
H35B H 0.5879 0.1202 0.7167 0.029 Uiso 1 1 calc R U . . .
H35C H 0.6494 0.0083 0.6972 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1123(8) -0.2844(4) 0.5094(2) 0.0224(13) Uani 1 1 d . . . . .
H30A H 0.1227 -0.3609 0.5154 0.034 Uiso 1 1 calc R U . . .
H30B H 0.0141 -0.2697 0.4959 0.034 Uiso 1 1 calc R U . . .
H30C H 0.1866 -0.2612 0.4850 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4865(6) 0.0684(4) 0.6522(2) 0.0118(12) Uani 1 1 d . . . . .
C33 C 0.5093(6) 0.1052(4) 0.6026(2) 0.0137(12) Uani 1 1 d . . . . .
H33 H 0.5964 0.1454 0.5977 0.016 Uiso 1 1 calc R U . . .
C29 C 0.1328(6) -0.2251(4) 0.5583(2) 0.0160(12) Uani 1 1 d . . . . .
C27 C 0.2210(6) -0.2551(4) 0.6481(2) 0.0130(12) Uani 1 1 d . . . . .
C28 C 0.1720(7) -0.2867(4) 0.6006(2) 0.0167(13) Uani 1 1 d . . . . .
H28 H 0.1638 -0.3614 0.5959 0.020 Uiso 1 1 calc R U . . .
C26 C 0.2925(7) -0.3388(4) 0.6796(2) 0.0194(13) Uani 1 1 d . . . . .
H26A H 0.2916 -0.4065 0.6613 0.029 Uiso 1 1 calc R U . . .
H26B H 0.3941 -0.3182 0.6868 0.029 Uiso 1 1 calc R U . . .
H26C H 0.2386 -0.3467 0.7115 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4223(6) 0.0912(4) 0.5593(2) 0.0137(12) Uani 1 1 d . . . . .
C31 C 0.5003(6) 0.1139(5) 0.5100(2) 0.0182(13) Uani 1 1 d . . . . .
H31A H 0.5994 0.1405 0.5170 0.027 Uiso 1 1 calc R U . . .
H31B H 0.5068 0.0484 0.4901 0.027 Uiso 1 1 calc R U . . .
H31C H 0.4452 0.1675 0.4909 0.027 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
Th1 N21 2.466(4) . ?
Th1 N11 2.469(4) . ?
Th1 N20 2.474(5) . ?
Th1 N10 2.478(4) . ?
Th1 O200 2.575(4) . ?
Th1 O100 2.606(4) . ?
Th1 Cl1 2.7547(14) . ?
Th1 Cl2 2.7582(14) . ?
Th1 C20 3.099(5) . ?
Th1 C11 3.103(5) . ?
Th1 C21 3.105(5) . ?
Th1 C10 3.109(5) . ?
O100 C100 1.446(6) . ?
O100 C103 1.453(7) . ?
O200 C200 1.454(7) . ?
O200 C203 1.455(6) . ?
N21 C34 1.335(7) . ?
N21 C20 1.415(6) . ?
N10 C29 1.339(7) . ?
N10 C10 1.426(6) . ?
C10 C15 1.394(8) . ?
C10 C11 1.421(7) . ?
N11 C32 1.318(7) . ?
N11 C11 1.423(7) . ?
C14 C15 1.374(8) . ?
C14 C13 1.394(8) . ?
C14 H14 0.9500 . ?
C11 C12 1.391(8) . ?
N20 C27 1.331(7) . ?
N20 C21 1.425(7) . ?
C13 C12 1.369(8) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C12 H12 0.9500 . ?
C25 C24 1.389(7) . ?
C25 C20 1.390(7) . ?
C25 H25 0.9500 . ?
C20 C21 1.421(8) . ?
C22 C23 1.382(8) . ?
C22 C21 1.403(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(8) . ?
C23 H23 0.9500 . ?
C203 C202 1.514(8) . ?
C203 H20A 0.9900 . ?
C203 H20B 0.9900 . ?
C202 C201 1.504(10) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C24 H24 0.9500 . ?
C103 C102 1.464(9) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C100 C101 1.508(9) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C200 C201 1.494(9) . ?
C200 H20E 0.9900 . ?
C200 H20F 0.9900 . ?
C101 C102 1.500(9) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C201 H20G 0.9900 . ?
C201 H20H 0.9900 . ?
C35 C34 1.499(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 C29 1.506(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C33 1.409(8) . ?
C33 C32 1.404(8) . ?
C33 H33 0.9500 . ?
C29 C28 1.406(8) . ?
C27 C28 1.393(8) . ?
C27 C26 1.492(8) . ?
C28 H28 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 C31 1.513(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
N21 Th1 N11 72.20(14) . . ?
N21 Th1 N20 64.33(14) . . ?
N11 Th1 N20 103.15(15) . . ?
N21 Th1 N10 106.18(14) . . ?
N11 Th1 N10 64.41(15) . . ?
N20 Th1 N10 71.20(14) . . ?
N21 Th1 O200 71.07(13) . . ?
N11 Th1 O200 71.98(13) . . ?
N20 Th1 O200 134.07(14) . . ?
N10 Th1 O200 134.36(13) . . ?
N21 Th1 O100 135.01(12) . . ?
N11 Th1 O100 135.82(13) . . ?
N20 Th1 O100 73.81(14) . . ?
N10 Th1 O100 73.42(13) . . ?
O200 Th1 O100 141.25(12) . . ?
N21 Th1 Cl1 145.77(10) . . ?
N11 Th1 Cl1 89.82(11) . . ?
N20 Th1 Cl1 149.77(11) . . ?
N10 Th1 Cl1 90.87(11) . . ?
O200 Th1 Cl1 75.78(9) . . ?
O100 Th1 Cl1 77.88(9) . . ?
N21 Th1 Cl2 89.40(9) . . ?
N11 Th1 Cl2 147.73(11) . . ?
N20 Th1 Cl2 91.68(11) . . ?
N10 Th1 Cl2 147.77(11) . . ?
O200 Th1 Cl2 77.09(9) . . ?
O100 Th1 Cl2 75.66(8) . . ?
Cl1 Th1 Cl2 91.39(4) . . ?
N21 Th1 C20 26.46(13) . . ?
N11 Th1 C20 97.76(14) . . ?
N20 Th1 C20 49.62(14) . . ?
N10 Th1 C20 112.81(14) . . ?
O200 Th1 C20 85.09(13) . . ?
O100 Th1 C20 110.54(12) . . ?
Cl1 Th1 C20 156.15(10) . . ?
Cl2 Th1 C20 70.26(10) . . ?
N21 Th1 C11 98.25(13) . . ?
N11 Th1 C11 26.61(14) . . ?
N20 Th1 C11 110.89(15) . . ?
N10 Th1 C11 49.44(14) . . ?
O200 Th1 C11 85.21(13) . . ?
O100 Th1 C11 111.84(12) . . ?
Cl1 Th1 C11 70.35(10) . . ?
Cl2 Th1 C11 157.32(11) . . ?
C20 Th1 C11 122.67(13) . . ?
N21 Th1 C21 49.20(14) . . ?
N11 Th1 C21 111.27(14) . . ?
N20 Th1 C21 26.66(14) . . ?
N10 Th1 C21 97.34(14) . . ?
O200 Th1 C21 110.73(13) . . ?
O100 Th1 C21 85.85(13) . . ?
Cl1 Th1 C21 158.89(11) . . ?
Cl2 Th1 C21 71.40(10) . . ?
C20 Th1 C21 26.48(14) . . ?
C11 Th1 C21 129.10(14) . . ?
N21 Th1 C10 113.27(14) . . ?
N11 Th1 C10 49.47(15) . . ?
N20 Th1 C10 96.97(14) . . ?
N10 Th1 C10 26.64(13) . . ?
O200 Th1 C10 110.44(13) . . ?
O100 Th1 C10 86.63(13) . . ?
Cl1 Th1 C10 70.77(11) . . ?
Cl2 Th1 C10 157.29(12) . . ?
C20 Th1 C10 130.47(14) . . ?
C11 Th1 C10 26.46(14) . . ?
C21 Th1 C10 122.04(14) . . ?
C100 O100 C103 108.1(4) . . ?
C100 O100 Th1 124.2(3) . . ?
C103 O100 Th1 126.3(3) . . ?
C200 O200 C203 106.6(4) . . ?
C200 O200 Th1 128.0(3) . . ?
C203 O200 Th1 125.3(3) . . ?
C34 N21 C20 123.7(4) . . ?
C34 N21 Th1 133.3(3) . . ?
C20 N21 Th1 102.6(3) . . ?
C29 N10 C10 122.3(4) . . ?
C29 N10 Th1 135.5(3) . . ?
C10 N10 Th1 102.2(3) . . ?
C15 C10 C11 118.4(5) . . ?
C15 C10 N10 125.9(5) . . ?
C11 C10 N10 115.0(4) . . ?
C15 C10 Th1 137.2(4) . . ?
C11 C10 Th1 76.5(3) . . ?
N10 C10 Th1 51.2(2) . . ?
C32 N11 C11 123.1(5) . . ?
C32 N11 Th1 134.2(4) . . ?
C11 N11 Th1 102.4(3) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 N11 124.9(5) . . ?
C10 C11 N11 115.5(5) . . ?
C12 C11 Th1 138.2(4) . . ?
C10 C11 Th1 77.0(3) . . ?
N11 C11 Th1 51.0(2) . . ?
C27 N20 C21 121.7(5) . . ?
C27 N20 Th1 136.1(4) . . ?
C21 N20 Th1 102.2(3) . . ?
C12 C13 C14 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C15 C10 121.1(5) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C24 C25 C20 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C25 C20 N21 126.0(5) . . ?
C25 C20 C21 118.7(5) . . ?
N21 C20 C21 115.0(4) . . ?
C25 C20 Th1 138.6(4) . . ?
N21 C20 Th1 51.0(2) . . ?
C21 C20 Th1 77.0(3) . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 N20 124.0(5) . . ?
C20 C21 N20 115.5(4) . . ?
C22 C21 Th1 137.4(4) . . ?
C20 C21 Th1 76.5(3) . . ?
N20 C21 Th1 51.2(3) . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
O200 C203 C202 103.1(4) . . ?
O200 C203 H20A 111.1 . . ?
C202 C203 H20A 111.1 . . ?
O200 C203 H20B 111.1 . . ?
C202 C203 H20B 111.1 . . ?
H20A C203 H20B 109.1 . . ?
C201 C202 C203 103.0(5) . . ?
C201 C202 H20C 111.2 . . ?
C203 C202 H20C 111.2 . . ?
C201 C202 H20D 111.2 . . ?
C203 C202 H20D 111.2 . . ?
H20C C202 H20D 109.1 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O100 C103 C102 108.0(5) . . ?
O100 C103 H10A 110.1 . . ?
C102 C103 H10A 110.1 . . ?
O100 C103 H10B 110.1 . . ?
C102 C103 H10B 110.1 . . ?
H10A C103 H10B 108.4 . . ?
O100 C100 C101 105.5(5) . . ?
O100 C100 H10C 110.6 . . ?
C101 C100 H10C 110.6 . . ?
O100 C100 H10D 110.6 . . ?
C101 C100 H10D 110.6 . . ?
H10C C100 H10D 108.8 . . ?
O200 C200 C201 106.3(5) . . ?
O200 C200 H20E 110.5 . . ?
C201 C200 H20E 110.5 . . ?
O200 C200 H20F 110.5 . . ?
C201 C200 H20F 110.5 . . ?
H20E C200 H20F 108.7 . . ?
C102 C101 C100 105.3(5) . . ?
C102 C101 H10E 110.7 . . ?
C100 C101 H10E 110.7 . . ?
C102 C101 H10F 110.7 . . ?
C100 C101 H10F 110.7 . . ?
H10E C101 H10F 108.8 . . ?
C103 C102 C101 106.9(6) . . ?
C103 C102 H10G 110.3 . . ?
C101 C102 H10G 110.3 . . ?
C103 C102 H10H 110.3 . . ?
C101 C102 H10H 110.3 . . ?
H10G C102 H10H 108.6 . . ?
C200 C201 C202 106.3(5) . . ?
C200 C201 H20G 110.5 . . ?
C202 C201 H20G 110.5 . . ?
C200 C201 H20H 110.5 . . ?
C202 C201 H20H 110.5 . . ?
H20G C201 H20H 108.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N21 C34 C33 122.5(5) . . ?
N21 C34 C35 122.3(5) . . ?
C33 C34 C35 115.0(5) . . ?
C32 C33 C34 129.5(5) . . ?
C32 C33 H33 115.2 . . ?
C34 C33 H33 115.2 . . ?
N10 C29 C28 121.5(5) . . ?
N10 C29 C30 122.1(5) . . ?
C28 C29 C30 116.2(5) . . ?
N20 C27 C28 122.3(5) . . ?
N20 C27 C26 121.3(5) . . ?
C28 C27 C26 116.3(5) . . ?
C27 C28 C29 130.0(5) . . ?
C27 C28 H28 115.0 . . ?
C29 C28 H28 115.0 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C32 C33 123.0(5) . . ?
N11 C32 C31 122.3(5) . . ?
C33 C32 C31 114.5(5) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 N10 C10 C15 52.0(8) . . . . ?
Th1 N10 C10 C15 -125.4(5) . . . . ?
C29 N10 C10 C11 -137.5(5) . . . . ?
Th1 N10 C10 C11 45.1(5) . . . . ?
C29 N10 C10 Th1 177.4(7) . . . . ?
C15 C10 C11 C12 -1.6(7) . . . . ?
N10 C10 C11 C12 -172.9(5) . . . . ?
Th1 C10 C11 C12 -138.3(5) . . . . ?
C15 C10 C11 N11 171.1(5) . . . . ?
N10 C10 C11 N11 -0.2(6) . . . . ?
Th1 C10 C11 N11 34.4(4) . . . . ?
C15 C10 C11 Th1 136.7(5) . . . . ?
N10 C10 C11 Th1 -34.6(4) . . . . ?
C32 N11 C11 C12 -47.4(8) . . . . ?
Th1 N11 C11 C12 127.2(5) . . . . ?
C32 N11 C11 C10 140.4(5) . . . . ?
Th1 N11 C11 C10 -45.1(5) . . . . ?
C32 N11 C11 Th1 -174.6(6) . . . . ?
C15 C14 C13 C12 -1.0(9) . . . . ?
C13 C14 C15 C10 -1.3(8) . . . . ?
C11 C10 C15 C14 2.6(8) . . . . ?
N10 C10 C15 C14 172.9(5) . . . . ?
Th1 C10 C15 C14 103.8(6) . . . . ?
C14 C13 C12 C11 2.0(9) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
N11 C11 C12 C13 -172.7(5) . . . . ?
Th1 C11 C12 C13 -104.4(6) . . . . ?
C24 C25 C20 N21 172.8(5) . . . . ?
C24 C25 C20 C21 0.0(8) . . . . ?
C24 C25 C20 Th1 103.4(6) . . . . ?
C34 N21 C20 C25 46.3(7) . . . . ?
Th1 N21 C20 C25 -127.2(5) . . . . ?
C34 N21 C20 C21 -140.7(5) . . . . ?
Th1 N21 C20 C21 45.8(5) . . . . ?
C34 N21 C20 Th1 173.5(6) . . . . ?
C23 C22 C21 C20 -2.9(8) . . . . ?
C23 C22 C21 N20 -173.6(5) . . . . ?
C23 C22 C21 Th1 -106.2(6) . . . . ?
C25 C20 C21 C22 1.4(8) . . . . ?
N21 C20 C21 C22 -172.2(5) . . . . ?
Th1 C20 C21 C22 -137.3(5) . . . . ?
C25 C20 C21 N20 172.8(5) . . . . ?
N21 C20 C21 N20 -0.7(7) . . . . ?
Th1 C20 C21 N20 34.1(4) . . . . ?
C25 C20 C21 Th1 138.7(5) . . . . ?
N21 C20 C21 Th1 -34.8(4) . . . . ?
C27 N20 C21 C22 -54.9(8) . . . . ?
Th1 N20 C21 C22 126.6(5) . . . . ?
C27 N20 C21 C20 134.0(5) . . . . ?
Th1 N20 C21 C20 -44.4(5) . . . . ?
C27 N20 C21 Th1 178.5(6) . . . . ?
C21 C22 C23 C24 3.0(9) . . . . ?
C200 O200 C203 C202 -37.6(6) . . . . ?
Th1 O200 C203 C202 140.1(4) . . . . ?
O200 C203 C202 C201 36.2(7) . . . . ?
C20 C25 C24 C23 0.1(8) . . . . ?
C22 C23 C24 C25 -1.6(9) . . . . ?
C100 O100 C103 C102 17.1(8) . . . . ?
Th1 O100 C103 C102 -176.0(5) . . . . ?
C103 O100 C100 C101 -24.9(7) . . . . ?
Th1 O100 C100 C101 167.8(4) . . . . ?
C203 O200 C200 C201 23.8(7) . . . . ?
Th1 O200 C200 C201 -153.8(5) . . . . ?
O100 C100 C101 C102 23.0(8) . . . . ?
O100 C103 C102 C101 -2.1(9) . . . . ?
C100 C101 C102 C103 -12.9(9) . . . . ?
O200 C200 C201 C202 -0.3(8) . . . . ?
C203 C202 C201 C200 -22.0(8) . . . . ?
C20 N21 C34 C33 171.8(5) . . . . ?
Th1 N21 C34 C33 -17.0(8) . . . . ?
C20 N21 C34 C35 -4.0(8) . . . . ?
Th1 N21 C34 C35 167.3(4) . . . . ?
N21 C34 C33 C32 -7.9(9) . . . . ?
C35 C34 C33 C32 168.1(6) . . . . ?
C10 N10 C29 C28 168.5(5) . . . . ?
Th1 N10 C29 C28 -15.2(9) . . . . ?
C10 N10 C29 C30 -6.9(9) . . . . ?
Th1 N10 C29 C30 169.5(4) . . . . ?
C21 N20 C27 C28 -179.3(5) . . . . ?
Th1 N20 C27 C28 -1.4(9) . . . . ?
C21 N20 C27 C26 -0.7(8) . . . . ?
Th1 N20 C27 C26 177.2(4) . . . . ?
N20 C27 C28 C29 15.1(10) . . . . ?
C26 C27 C28 C29 -163.5(6) . . . . ?
N10 C29 C28 C27 -7.1(10) . . . . ?
C30 C29 C28 C27 168.6(6) . . . . ?
C11 N11 C32 C33 -179.4(5) . . . . ?
Th1 N11 C32 C33 8.0(8) . . . . ?
C11 N11 C32 C31 -4.1(8) . . . . ?
Th1 N11 C32 C31 -176.7(4) . . . . ?
C34 C33 C32 N11 12.4(9) . . . . ?
C34 C33 C32 C31 -163.2(6) . . . . ?

_refine_diff_density_max         1.086
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.091


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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1554547'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-09-14 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            'C44 H44 Cl4 N8 U2'
_chemical_formula_weight         1302.73

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9519(5)
_cell_length_b                   16.7752(7)
_cell_length_c                   11.8899(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.261(2)
_cell_angle_gamma                90
_cell_volume                     2119.09(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3221
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      25.43

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    7.928
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32877
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.917
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3914
_reflns_number_gt                3221
_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 ApexIII suite, 2016'
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_structure_solution    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_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)+(0.0227P)²+3.0474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3914
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.63737(2) 0.50183(2) 0.20363(2) 0.01164(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47971(8) 0.59980(5) 0.00768(8) 0.0174(2) Uani 1 1 d . . . . .
Cl2 Cl 0.45388(9) 0.43799(6) 0.24181(9) 0.0250(2) Uani 1 1 d . . . . .
N10 N 0.7258(3) 0.52342(18) 0.4242(3) 0.0170(7) Uani 1 1 d . . . . .
N11 N 0.7071(3) 0.63363(17) 0.2601(3) 0.0156(7) Uani 1 1 d . . . . .
N21 N 0.7928(3) 0.52897(18) 0.1380(3) 0.0160(7) Uani 1 1 d . . . . .
N20 N 0.8145(3) 0.41839(17) 0.3060(3) 0.0160(7) Uani 1 1 d . . . . .
C11 C 0.6381(3) 0.6481(2) 0.3281(4) 0.0166(8) Uani 1 1 d . . . . .
C10 C 0.6485(4) 0.5897(2) 0.4172(3) 0.0189(8) Uani 1 1 d . . . . .
C21 C 0.8105(3) 0.4497(2) 0.1065(4) 0.0180(9) Uani 1 1 d . . . . .
C28 C 0.8879(4) 0.4287(2) 0.5284(4) 0.0193(9) Uani 1 1 d . . . . .
H28 H 0.9427 0.4060 0.6080 0.023 Uiso 1 1 calc R U . . .
C20 C 0.8240(3) 0.3913(2) 0.1970(4) 0.0174(8) Uani 1 1 d . . . . .
C29 C 0.8077(4) 0.4891(2) 0.5303(4) 0.0185(9) Uani 1 1 d . . . . .
C32 C 0.7663(3) 0.6885(2) 0.2278(4) 0.0186(9) Uani 1 1 d . . . . .
C12 C 0.5504(4) 0.7103(2) 0.3003(4) 0.0217(9) Uani 1 1 d . . . . .
H12 H 0.5403 0.7487 0.2376 0.026 Uiso 1 1 calc R U . . .
C26 C 1.0062(4) 0.3441(2) 0.4487(4) 0.0230(9) Uani 1 1 d . . . . .
H26A H 0.9829 0.2889 0.4546 0.035 Uiso 1 1 calc R U . . .
H26B H 1.0789 0.3594 0.5281 0.035 Uiso 1 1 calc R U . . .
H26C H 1.0278 0.3489 0.3788 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8256(3) 0.6698(2) 0.1538(4) 0.0188(9) Uani 1 1 d . . . . .
H33 H 0.8597 0.7133 0.1284 0.023 Uiso 1 1 calc R U . . .
C27 C 0.8970(4) 0.3983(2) 0.4249(4) 0.0198(9) Uani 1 1 d . . . . .
C22 C 0.7955(4) 0.4254(2) -0.0127(4) 0.0221(9) Uani 1 1 d . . . . .
H22 H 0.7834 0.4639 -0.0758 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4895(4) 0.6584(2) 0.4520(4) 0.0242(9) Uani 1 1 d . . . . .
H14 H 0.4394 0.6625 0.4948 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7983(4) 0.3455(2) -0.0379(4) 0.0259(10) Uani 1 1 d . . . . .
H23 H 0.7894 0.3296 -0.1183 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7797(4) 0.7732(2) 0.2749(4) 0.0222(9) Uani 1 1 d . . . . .
H31A H 0.7113 0.8057 0.2124 0.033 Uiso 1 1 calc R U . . .
H31B H 0.8608 0.7948 0.2874 0.033 Uiso 1 1 calc R U . . .
H31C H 0.7757 0.7742 0.3554 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8264(3) 0.3108(2) 0.1679(4) 0.0207(9) Uani 1 1 d . . . . .
H25 H 0.8369 0.2714 0.2294 0.025 Uiso 1 1 calc R U . . .
C34 C 0.8404(3) 0.5942(2) 0.1124(4) 0.0187(9) Uani 1 1 d . . . . .
C30 C 0.8251(4) 0.5157(3) 0.6583(4) 0.0289(10) Uani 1 1 d . . . . .
H30A H 0.8051 0.5725 0.6554 0.043 Uiso 1 1 calc R U . . .
H30B H 0.9126 0.5067 0.7214 0.043 Uiso 1 1 calc R U . . .
H30C H 0.7688 0.4850 0.6814 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5722(4) 0.5952(2) 0.4775(4) 0.0228(9) Uani 1 1 d . . . . .
H15 H 0.5772 0.5554 0.5364 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4799(4) 0.7155(2) 0.3639(4) 0.0237(9) Uani 1 1 d . . . . .
H13 H 0.4235 0.7589 0.3473 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8139(4) 0.2877(2) 0.0515(4) 0.0270(10) Uani 1 1 d . . . . .
H24 H 0.8160 0.2328 0.0327 0.032 Uiso 1 1 calc R U . . .
C35 C 0.9190(4) 0.5890(2) 0.0432(4) 0.0245(9) Uani 1 1 d . . . . .
H35A H 0.9718 0.5411 0.0705 0.037 Uiso 1 1 calc R U . . .
H35B H 0.9727 0.6363 0.0621 0.037 Uiso 1 1 calc R U . . .
H35C H 0.8636 0.5861 -0.0481 0.037 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 N11 2.350(3) . ?
U1 N20 2.358(3) . ?
U1 N10 2.363(3) . ?
U1 N21 2.365(3) . ?
U1 Cl2 2.6598(9) . ?
U1 Cl1 2.7673(9) . ?
U1 Cl1 2.8206(9) 3_665 ?
U1 C11 2.863(4) . ?
U1 C10 2.886(4) . ?
U1 C21 2.928(4) . ?
U1 C20 2.929(4) . ?
Cl1 U1 2.8207(9) 3_665 ?
N10 C29 1.323(5) . ?
N10 C10 1.424(5) . ?
N11 C32 1.320(5) . ?
N11 C11 1.416(5) . ?
N21 C34 1.331(5) . ?
N21 C21 1.423(5) . ?
N20 C27 1.344(5) . ?
N20 C20 1.426(5) . ?
C11 C10 1.405(5) . ?
C11 C12 1.407(5) . ?
C10 C15 1.397(5) . ?
C21 C22 1.406(5) . ?
C21 C20 1.410(5) . ?
C28 C27 1.382(5) . ?
C28 C29 1.402(5) . ?
C28 H28 0.9500 . ?
C20 C25 1.397(5) . ?
C29 C30 1.507(6) . ?
C32 C33 1.395(5) . ?
C32 C31 1.510(5) . ?
C12 C13 1.368(5) . ?
C12 H12 0.9500 . ?
C26 C27 1.507(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 C34 1.401(5) . ?
C33 H33 0.9500 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9500 . ?
C14 C15 1.385(6) . ?
C14 C13 1.385(6) . ?
C14 H14 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C25 C24 1.379(6) . ?
C25 H25 0.9500 . ?
C34 C35 1.509(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
N11 U1 N20 107.09(10) . . ?
N11 U1 N10 67.61(10) . . ?
N20 U1 N10 71.27(11) . . ?
N11 U1 N21 71.56(11) . . ?
N20 U1 N21 68.26(10) . . ?
N10 U1 N21 108.48(11) . . ?
N11 U1 Cl2 122.85(8) . . ?
N20 U1 Cl2 106.76(7) . . ?
N10 U1 Cl2 81.78(8) . . ?
N21 U1 Cl2 165.31(8) . . ?
N11 U1 Cl1 72.38(7) . . ?
N20 U1 Cl1 153.01(7) . . ?
N10 U1 Cl1 128.99(8) . . ?
N21 U1 Cl1 86.72(8) . . ?
Cl2 U1 Cl1 94.94(3) . . ?
N11 U1 Cl1 142.14(7) . 3_665 ?
N20 U1 Cl1 93.60(8) . 3_665 ?
N10 U1 Cl1 150.25(8) . 3_665 ?
N21 U1 Cl1 88.09(8) . 3_665 ?
Cl2 U1 Cl1 78.30(3) . 3_665 ?
Cl1 U1 Cl1 74.95(3) . 3_665 ?
N11 U1 C11 29.47(10) . . ?
N20 U1 C11 116.90(11) . . ?
N10 U1 C11 53.22(11) . . ?
N21 U1 C11 100.88(11) . . ?
Cl2 U1 C11 93.68(8) . . ?
Cl1 U1 C11 76.46(8) . . ?
Cl1 U1 C11 149.44(8) 3_665 . ?
N11 U1 C10 53.18(10) . . ?
N20 U1 C10 100.40(11) . . ?
N10 U1 C10 29.38(10) . . ?
N21 U1 C10 117.73(11) . . ?
Cl2 U1 C10 76.40(8) . . ?
Cl1 U1 C10 100.16(8) . . ?
Cl1 U1 C10 153.71(8) 3_665 . ?
C11 U1 C10 28.30(10) . . ?
N11 U1 C21 99.85(10) . . ?
N20 U1 C21 52.90(10) . . ?
N10 U1 C21 116.47(11) . . ?
N21 U1 C21 28.76(11) . . ?
Cl2 U1 C21 137.25(8) . . ?
Cl1 U1 C21 100.19(8) . . ?
Cl1 U1 C21 67.67(7) 3_665 . ?
C11 U1 C21 128.64(10) . . ?
C10 U1 C21 138.04(11) . . ?
N11 U1 C20 115.37(10) . . ?
N20 U1 C20 28.78(10) . . ?
N10 U1 C20 99.65(11) . . ?
N21 U1 C20 52.43(10) . . ?
Cl2 U1 C20 116.56(7) . . ?
Cl1 U1 C20 125.92(8) . . ?
Cl1 U1 C20 70.53(8) 3_665 . ?
C11 U1 C20 137.25(10) . . ?
C10 U1 C20 128.19(11) . . ?
C21 U1 C20 27.86(10) . . ?
U1 Cl1 U1 105.05(3) . 3_665 ?
C29 N10 C10 124.9(3) . . ?
C29 N10 U1 138.7(3) . . ?
C10 N10 U1 96.1(2) . . ?
C32 N11 C11 125.2(3) . . ?
C32 N11 U1 137.7(3) . . ?
C11 N11 U1 95.8(2) . . ?
C34 N21 C21 125.2(3) . . ?
C34 N21 U1 135.8(3) . . ?
C21 N21 U1 98.1(2) . . ?
C27 N20 C20 123.4(3) . . ?
C27 N20 U1 138.1(3) . . ?
C20 N20 U1 98.4(2) . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 N11 116.0(3) . . ?
C12 C11 N11 124.0(3) . . ?
C10 C11 U1 76.8(2) . . ?
C12 C11 U1 133.6(3) . . ?
N11 C11 U1 54.75(17) . . ?
C15 C10 C11 119.2(4) . . ?
C15 C10 N10 125.5(3) . . ?
C11 C10 N10 114.7(3) . . ?
C15 C10 U1 135.0(3) . . ?
C11 C10 U1 74.9(2) . . ?
N10 C10 U1 54.50(18) . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 N21 124.9(3) . . ?
C20 C21 N21 115.3(3) . . ?
C22 C21 U1 134.3(3) . . ?
C20 C21 U1 76.1(2) . . ?
N21 C21 U1 53.11(17) . . ?
C27 C28 C29 127.9(4) . . ?
C27 C28 H28 116.0 . . ?
C29 C28 H28 116.0 . . ?
C25 C20 C21 119.4(4) . . ?
C25 C20 N20 123.5(3) . . ?
C21 C20 N20 116.3(3) . . ?
C25 C20 U1 136.1(3) . . ?
C21 C20 U1 76.0(2) . . ?
N20 C20 U1 52.79(17) . . ?
N10 C29 C28 120.8(4) . . ?
N10 C29 C30 122.3(4) . . ?
C28 C29 C30 116.8(4) . . ?
N11 C32 C33 121.5(3) . . ?
N11 C32 C31 121.9(4) . . ?
C33 C32 C31 116.6(3) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C33 C34 127.4(3) . . ?
C32 C33 H33 116.3 . . ?
C34 C33 H33 116.3 . . ?
N20 C27 C28 121.6(3) . . ?
N20 C27 C26 120.3(4) . . ?
C28 C27 C26 118.0(4) . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C22 C23 C24 121.5(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C25 C20 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
N21 C34 C33 121.9(3) . . ?
N21 C34 C35 121.1(3) . . ?
C33 C34 C35 117.0(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C15 C10 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         2.353
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1554553'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-09-14 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            'C46 H56 N4 O2 U'
_chemical_formula_weight         934.97

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2024(8)
_cell_length_b                   17.7114(12)
_cell_length_c                   20.8161(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.734(2)
_cell_angle_gamma                90
_cell_volume                     4028.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6317
_cell_measurement_theta_min      1.53
_cell_measurement_theta_max      26.47

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.072
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100057
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.526
_diffrn_reflns_theta_max         26.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8290
_reflns_number_gt                6317
_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 ApexIII suite, 2016'
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_structure_solution    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_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)+(0.0426P)²+11.7724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8290
_refine_ls_number_parameters     490
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.74762(2) 0.33159(2) 0.40054(2) 0.01631(7) Uani 1 1 d . . . . .
O2 O 0.7474(3) 0.32510(19) 0.29776(17) 0.0182(8) Uani 1 1 d . . . . .
O1 O 0.6888(3) 0.2160(2) 0.40044(17) 0.0213(8) Uani 1 1 d . . . . .
N11 N 0.9400(4) 0.3888(2) 0.4396(2) 0.0178(9) Uani 1 1 d . . . . .
N10 N 0.8094(4) 0.3286(2) 0.5194(2) 0.0186(9) Uani 1 1 d . . . . .
C45 C 0.7733(5) 0.0926(3) 0.4124(2) 0.0251(13) Uani 1 1 d . . . . .
N21 N 0.7274(4) 0.4637(3) 0.3753(2) 0.0201(10) Uani 1 1 d . . . . .
C52 C 0.7258(5) 0.3403(3) 0.2324(2) 0.0169(11) Uani 1 1 d . . . . .
N20 N 0.5921(4) 0.3878(2) 0.4430(2) 0.0186(10) Uani 1 1 d . . . . .
C57 C 0.6142(5) 0.3196(3) 0.1913(3) 0.0203(12) Uani 1 1 d . . . . .
C29 C 0.7562(5) 0.3408(3) 0.5695(2) 0.0162(11) Uani 1 1 d . . . . .
C32 C 0.9953(5) 0.4531(3) 0.4288(3) 0.0200(12) Uani 1 1 d . . . . .
C30 C 0.8229(5) 0.3311(3) 0.6409(2) 0.0223(12) Uani 1 1 d . . . . .
H30A H 0.8055 0.2808 0.6564 0.033 Uiso 1 1 calc R U . . .
H30B H 0.7950 0.3697 0.6680 0.033 Uiso 1 1 calc R U . . .
H30C H 0.9112 0.3364 0.6445 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5534(5) 0.1135(3) 0.4025(3) 0.0252(13) Uani 1 1 d . . . . .
C35 C 0.7563(5) 0.5987(3) 0.3503(3) 0.0248(13) Uani 1 1 d . . . . .
H35A H 0.7550 0.6035 0.3032 0.037 Uiso 1 1 calc R U . . .
H35B H 0.8107 0.6371 0.3749 0.037 Uiso 1 1 calc R U . . .
H35C H 0.6734 0.6058 0.3573 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9280(5) 0.2990(3) 0.5245(2) 0.0185(11) Uani 1 1 d . . . . .
C14 C 1.0860(5) 0.2073(3) 0.5619(3) 0.0274(13) Uani 1 1 d . . . . .
H14 H 1.1188 0.1674 0.5909 0.033 Uiso 1 1 calc R U . . .
C34 C 0.8021(5) 0.5213(3) 0.3738(2) 0.0200(12) Uani 1 1 d . . . . .
C11 C 0.9968(5) 0.3290(3) 0.4807(2) 0.0157(10) Uani 1 1 d . . . . .
C44 C 0.7520(5) 0.0133(3) 0.4167(2) 0.0193(12) Uani 1 1 d . U . . .
H44 H 0.8151 -0.0220 0.4151 0.023 Uiso 1 1 calc R U . . .
C15 C 0.9748(5) 0.2369(3) 0.5642(3) 0.0254(13) Uani 1 1 d . . . . .
H15 H 0.9286 0.2154 0.5928 0.030 Uiso 1 1 calc R U . . .
C54 C 0.7934(5) 0.3940(3) 0.1404(3) 0.0245(13) Uani 1 1 d . . . . .
H54 H 0.8527 0.4206 0.1230 0.029 Uiso 1 1 calc R U . . .
C13 C 1.1520(5) 0.2344(3) 0.5179(3) 0.0262(13) Uani 1 1 d . . . . .
H13 H 1.2283 0.2123 0.5159 0.031 Uiso 1 1 calc R U . . .
C40 C 0.6716(5) 0.1404(3) 0.4050(3) 0.0227(12) Uani 1 1 d . . . . .
C56 C 0.5974(5) 0.3341(3) 0.1244(3) 0.0237(12) Uani 1 1 d . . . . .
H56 H 0.5236 0.3185 0.0955 0.028 Uiso 1 1 calc R U . . .
C46 C 0.4465(5) 0.1679(3) 0.3914(3) 0.0258(13) Uani 1 1 d . . . . .
H46 H 0.4634 0.2082 0.3609 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6355(5) 0.3668(3) 0.5589(3) 0.0207(12) Uani 1 1 d . . . . .
H28 H 0.6018 0.3692 0.5969 0.025 Uiso 1 1 calc R U . . .
C42 C 0.5395(6) 0.0358(3) 0.4115(3) 0.0302(14) Uani 1 1 d . . . . .
H42 H 0.4603 0.0154 0.4096 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3518(5) 0.4398(3) 0.2940(3) 0.0281(13) Uani 1 1 d . . . . .
H24 H 0.2670 0.4327 0.2757 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5275(5) 0.4208(3) 0.3836(3) 0.0202(12) Uani 1 1 d . . . . .
C31 C 1.1317(5) 0.4638(3) 0.4526(3) 0.0237(12) Uani 1 1 d . . . . .
H31A H 1.1610 0.4330 0.4921 0.036 Uiso 1 1 calc R U . . .
H31B H 1.1494 0.5171 0.4632 0.036 Uiso 1 1 calc R U . . .
H31C H 1.1732 0.4481 0.4180 0.036 Uiso 1 1 calc R U . . .
C48 C 0.4383(6) 0.2065(4) 0.4560(3) 0.0320(14) Uani 1 1 d . . . . .
H48A H 0.3750 0.2457 0.4472 0.048 Uiso 1 1 calc R U . . .
H48B H 0.5173 0.2295 0.4759 0.048 Uiso 1 1 calc R U . . .
H48C H 0.4171 0.1691 0.4863 0.048 Uiso 1 1 calc R U . . .
C53 C 0.8167(5) 0.3787(3) 0.2081(3) 0.0213(12) Uani 1 1 d . . . . .
C63 C 0.5487(5) 0.1963(3) 0.2324(3) 0.0250(13) Uani 1 1 d . . . . .
H63A H 0.5443 0.1710 0.1900 0.037 Uiso 1 1 calc R U . . .
H63B H 0.4898 0.1731 0.2549 0.037 Uiso 1 1 calc R U . . .
H63C H 0.6315 0.1911 0.2597 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4226(5) 0.4818(3) 0.2596(3) 0.0281(13) Uani 1 1 d . . . . .
H23 H 0.3860 0.5041 0.2184 0.034 Uiso 1 1 calc R U . . .
C33 C 0.9302(5) 0.5141(3) 0.3974(2) 0.0209(12) Uani 1 1 d . . . . .
H33 H 0.9777 0.5566 0.3906 0.025 Uiso 1 1 calc R U . . .
C61 C 0.5185(5) 0.2794(3) 0.2206(3) 0.0233(12) Uani 1 1 d . . . . .
H61 H 0.5209 0.3028 0.2646 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5582(5) 0.3897(3) 0.5005(3) 0.0210(12) Uani 1 1 d . . . . .
C21 C 0.6005(5) 0.4626(3) 0.3479(3) 0.0190(11) Uani 1 1 d . . . . .
C26 C 0.4329(5) 0.4182(3) 0.5051(3) 0.0271(13) Uani 1 1 d . . . . .
H26A H 0.4057 0.4569 0.4714 0.041 Uiso 1 1 calc R U . . .
H26B H 0.4373 0.4400 0.5489 0.041 Uiso 1 1 calc R U . . .
H26C H 0.3746 0.3761 0.4981 0.041 Uiso 1 1 calc R U . . .
C55 C 0.6864(6) 0.3711(3) 0.0986(3) 0.0280(13) Uani 1 1 d . . . . .
H55 H 0.6733 0.3804 0.0526 0.034 Uiso 1 1 calc R U . . .
C58 C 0.9351(5) 0.4006(3) 0.2546(3) 0.0259(13) Uani 1 1 d . . . . .
H58 H 0.9144 0.4122 0.2979 0.031 Uiso 1 1 calc R U . . .
C59 C 0.9941(6) 0.4711(4) 0.2342(3) 0.0369(16) Uani 1 1 d . . . . .
H59A H 1.0282 0.4598 0.1957 0.055 Uiso 1 1 calc R U . . .
H59B H 1.0598 0.4880 0.2706 0.055 Uiso 1 1 calc R U . . .
H59C H 0.9325 0.5111 0.2230 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4037(5) 0.4086(3) 0.3540(3) 0.0241(13) Uani 1 1 d . . . . .
H25 H 0.3550 0.3783 0.3759 0.029 Uiso 1 1 calc R U . . .
C12 C 1.1063(5) 0.2938(3) 0.4769(3) 0.0227(12) Uani 1 1 d . . . . .
H12 H 1.1503 0.3110 0.4456 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5457(5) 0.4907(3) 0.2856(3) 0.0218(12) Uani 1 1 d . . . . .
H22 H 0.5946 0.5166 0.2608 0.026 Uiso 1 1 calc R U . . .
C49 C 0.8967(5) 0.1240(3) 0.4066(3) 0.0282(14) Uani 1 1 d . . . . .
H49 H 0.9086 0.1724 0.4319 0.034 Uiso 1 1 calc R U . . .
C60 C 1.0244(6) 0.3352(3) 0.2664(3) 0.0360(15) Uani 1 1 d . . . . .
H60A H 0.9837 0.2904 0.2792 0.054 Uiso 1 1 calc R U . . .
H60B H 1.0947 0.3483 0.3018 0.054 Uiso 1 1 calc R U . . .
H60C H 1.0525 0.3245 0.2260 0.054 Uiso 1 1 calc R U . . .
C43 C 0.6395(6) -0.0109(3) 0.4231(3) 0.0359(15) Uani 1 1 d . . . . .
H43 H 0.6303 -0.0616 0.4360 0.043 Uiso 1 1 calc R U . . .
C50 C 0.8975(6) 0.1433(4) 0.3354(3) 0.0319(14) Uani 1 1 d . . . . .
H50A H 0.8968 0.0966 0.3100 0.048 Uiso 1 1 calc R U . . .
H50B H 0.9713 0.1723 0.3340 0.048 Uiso 1 1 calc R U . . .
H50C H 0.8249 0.1733 0.3163 0.048 Uiso 1 1 calc R U . . .
C62 C 0.3879(5) 0.2887(3) 0.1797(3) 0.0315(14) Uani 1 1 d . . . . .
H62A H 0.3721 0.3422 0.1690 0.047 Uiso 1 1 calc R U . . .
H62B H 0.3297 0.2704 0.2051 0.047 Uiso 1 1 calc R U . . .
H62C H 0.3784 0.2595 0.1389 0.047 Uiso 1 1 calc R U . . .
C47 C 0.3236(6) 0.1328(4) 0.3596(3) 0.0400(16) Uani 1 1 d . . . . .
H47A H 0.3309 0.1057 0.3196 0.060 Uiso 1 1 calc R U . . .
H47B H 0.2619 0.1727 0.3482 0.060 Uiso 1 1 calc R U . . .
H47C H 0.2990 0.0975 0.3905 0.060 Uiso 1 1 calc R U . . .
C51 C 1.0039(6) 0.0734(4) 0.4363(3) 0.0393(16) Uani 1 1 d . . . . .
H51A H 1.0044 0.0640 0.4827 0.059 Uiso 1 1 calc R U . . .
H51B H 1.0805 0.0982 0.4328 0.059 Uiso 1 1 calc R U . . .
H51C H 0.9962 0.0253 0.4124 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 2.142(3) . ?
U1 O1 2.151(4) . ?
U1 N20 2.342(4) . ?
U1 N11 2.358(4) . ?
U1 N21 2.398(4) . ?
U1 N10 2.418(4) . ?
U1 C20 2.885(5) . ?
U1 C21 2.916(5) . ?
U1 C11 2.920(5) . ?
U1 C10 2.962(5) . ?
O2 C52 1.356(6) . ?
O1 C40 1.358(7) . ?
N11 C32 1.340(7) . ?
N11 C11 1.420(6) . ?
N10 C29 1.329(6) . ?
N10 C10 1.411(7) . ?
C45 C40 1.401(8) . ?
C45 C44 1.430(8) . ?
C45 C49 1.519(8) . ?
N21 C34 1.324(7) . ?
N21 C21 1.410(7) . ?
C52 C57 1.399(7) . ?
C52 C53 1.408(7) . ?
N20 C27 1.333(6) . ?
N20 C20 1.415(7) . ?
C57 C56 1.388(7) . ?
C57 C61 1.523(7) . ?
C29 C28 1.400(7) . ?
C29 C30 1.519(7) . ?
C32 C33 1.384(7) . ?
C32 C31 1.511(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C41 C40 1.397(8) . ?
C41 C42 1.403(8) . ?
C41 C46 1.515(8) . ?
C35 C34 1.508(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C10 C15 1.406(8) . ?
C10 C11 1.420(7) . ?
C14 C15 1.362(8) . ?
C14 C13 1.383(8) . ?
C14 H14 0.9500 . ?
C34 C33 1.417(7) . ?
C11 C12 1.394(7) . ?
C44 C43 1.365(8) . ?
C44 H44 0.9500 . ?
C15 H15 0.9500 . ?
C54 C55 1.378(8) . ?
C54 C53 1.401(7) . ?
C54 H54 0.9500 . ?
C13 C12 1.380(8) . ?
C13 H13 0.9500 . ?
C56 C55 1.396(8) . ?
C56 H56 0.9500 . ?
C46 C47 1.522(8) . ?
C46 C48 1.529(8) . ?
C46 H46 1.0000 . ?
C28 C27 1.389(7) . ?
C28 H28 0.9500 . ?
C42 C43 1.370(9) . ?
C42 H42 0.9500 . ?
C24 C25 1.373(8) . ?
C24 C23 1.395(8) . ?
C24 H24 0.9500 . ?
C20 C25 1.405(7) . ?
C20 C21 1.426(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C53 C58 1.510(8) . ?
C63 C61 1.519(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C23 C22 1.375(8) . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
C61 C62 1.530(8) . ?
C61 H61 1.0000 . ?
C27 C26 1.515(7) . ?
C21 C22 1.398(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C55 H55 0.9500 . ?
C58 C60 1.515(8) . ?
C58 C59 1.517(8) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C25 H25 0.9500 . ?
C12 H12 0.9500 . ?
C22 H22 0.9500 . ?
C49 C51 1.517(8) . ?
C49 C50 1.523(8) . ?
C49 H49 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C43 H43 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 90.87(13) . . ?
O2 U1 N20 124.25(14) . . ?
O1 U1 N20 98.75(14) . . ?
O2 U1 N11 99.63(14) . . ?
O1 U1 N11 131.75(14) . . ?
N20 U1 N11 112.72(14) . . ?
O2 U1 N21 81.61(14) . . ?
O1 U1 N21 156.15(15) . . ?
N20 U1 N21 68.02(15) . . ?
N11 U1 N21 72.03(15) . . ?
O2 U1 N10 163.27(14) . . ?
O1 U1 N10 89.92(13) . . ?
N20 U1 N10 72.06(15) . . ?
N11 U1 N10 67.83(14) . . ?
N21 U1 N10 103.75(14) . . ?
O2 U1 C20 95.42(14) . . ?
O1 U1 C20 105.55(15) . . ?
N20 U1 C20 29.13(14) . . ?
N11 U1 C20 119.91(15) . . ?
N21 U1 C20 53.24(15) . . ?
N10 U1 C20 100.46(14) . . ?
O2 U1 C21 77.96(14) . . ?
O1 U1 C21 127.55(14) . . ?
N20 U1 C21 52.97(14) . . ?
N11 U1 C21 100.70(15) . . ?
N21 U1 C21 28.72(15) . . ?
N10 U1 C21 114.36(14) . . ?
C20 U1 C21 28.46(15) . . ?
O2 U1 C11 111.12(13) . . ?
O1 U1 C11 103.88(14) . . ?
N20 U1 C11 119.18(14) . . ?
N11 U1 C11 28.77(14) . . ?
N21 U1 C11 99.94(14) . . ?
N10 U1 C11 52.63(14) . . ?
C20 U1 C11 139.67(14) . . ?
C21 U1 C11 128.09(14) . . ?
O2 U1 C10 135.21(14) . . ?
O1 U1 C10 88.03(14) . . ?
N20 U1 C10 100.10(15) . . ?
N11 U1 C10 52.18(14) . . ?
N21 U1 C10 113.22(15) . . ?
N10 U1 C10 28.14(14) . . ?
C20 U1 C10 127.89(14) . . ?
C21 U1 C10 134.64(14) . . ?
C11 U1 C10 27.92(14) . . ?
C52 O2 U1 162.3(3) . . ?
C40 O1 U1 170.4(4) . . ?
C32 N11 C11 124.9(4) . . ?
C32 N11 U1 136.8(4) . . ?
C11 N11 U1 98.2(3) . . ?
C29 N10 C10 125.4(4) . . ?
C29 N10 U1 136.3(4) . . ?
C10 N10 U1 97.9(3) . . ?
C40 C45 C44 117.2(5) . . ?
C40 C45 C49 120.1(5) . . ?
C44 C45 C49 122.1(5) . . ?
C34 N21 C21 125.9(5) . . ?
C34 N21 U1 136.7(4) . . ?
C21 N21 U1 96.5(3) . . ?
O2 C52 C57 120.0(5) . . ?
O2 C52 C53 118.3(5) . . ?
C57 C52 C53 121.7(5) . . ?
C27 N20 C20 125.6(4) . . ?
C27 N20 U1 137.1(4) . . ?
C20 N20 U1 97.2(3) . . ?
C56 C57 C52 118.1(5) . . ?
C56 C57 C61 122.5(5) . . ?
C52 C57 C61 119.4(5) . . ?
N10 C29 C28 121.0(5) . . ?
N10 C29 C30 122.8(5) . . ?
C28 C29 C30 116.2(4) . . ?
N11 C32 C33 121.9(5) . . ?
N11 C32 C31 121.5(5) . . ?
C33 C32 C31 116.6(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C41 C42 117.5(6) . . ?
C40 C41 C46 120.0(5) . . ?
C42 C41 C46 122.4(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C10 N10 123.9(5) . . ?
C15 C10 C11 119.0(5) . . ?
N10 C10 C11 116.6(5) . . ?
C15 C10 U1 139.3(4) . . ?
N10 C10 U1 53.9(2) . . ?
C11 C10 U1 74.4(3) . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N21 C34 C33 121.3(5) . . ?
N21 C34 C35 122.5(5) . . ?
C33 C34 C35 116.1(5) . . ?
C12 C11 C10 118.5(5) . . ?
C12 C11 N11 125.7(4) . . ?
C10 C11 N11 115.5(4) . . ?
C12 C11 U1 135.8(3) . . ?
C10 C11 U1 77.7(3) . . ?
N11 C11 U1 53.1(2) . . ?
C43 C44 C45 119.0(5) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C14 C15 C10 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C55 C54 C53 121.5(5) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C12 C13 C14 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
O1 C40 C41 118.8(5) . . ?
O1 C40 C45 118.6(5) . . ?
C41 C40 C45 122.6(5) . . ?
C57 C56 C55 121.5(5) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C41 C46 C47 114.6(5) . . ?
C41 C46 C48 110.5(5) . . ?
C47 C46 C48 110.0(5) . . ?
C41 C46 H46 107.2 . . ?
C47 C46 H46 107.2 . . ?
C48 C46 H46 107.2 . . ?
C27 C28 C29 128.9(5) . . ?
C27 C28 H28 115.5 . . ?
C29 C28 H28 115.5 . . ?
C43 C42 C41 120.3(6) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C20 N20 125.8(5) . . ?
C25 C20 C21 118.5(5) . . ?
N20 C20 C21 115.3(5) . . ?
C25 C20 U1 134.8(4) . . ?
N20 C20 U1 53.7(2) . . ?
C21 C20 U1 77.0(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C53 C52 117.7(5) . . ?
C54 C53 C58 122.6(5) . . ?
C52 C53 C58 119.7(5) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C32 C33 C34 128.5(5) . . ?
C32 C33 H33 115.8 . . ?
C34 C33 H33 115.8 . . ?
C63 C61 C57 111.5(4) . . ?
C63 C61 C62 110.2(5) . . ?
C57 C61 C62 113.4(5) . . ?
C63 C61 H61 107.1 . . ?
C57 C61 H61 107.1 . . ?
C62 C61 H61 107.1 . . ?
N20 C27 C28 122.2(5) . . ?
N20 C27 C26 121.2(5) . . ?
C28 C27 C26 116.7(5) . . ?
C22 C21 N21 124.6(5) . . ?
C22 C21 C20 118.8(5) . . ?
N21 C21 C20 116.1(5) . . ?
C22 C21 U1 136.7(4) . . ?
N21 C21 U1 54.8(3) . . ?
C20 C21 U1 74.5(3) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C54 C55 C56 119.4(5) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C53 C58 C60 111.3(5) . . ?
C53 C58 C59 114.0(5) . . ?
C60 C58 C59 111.2(5) . . ?
C53 C58 H58 106.6 . . ?
C60 C58 H58 106.6 . . ?
C59 C58 H58 106.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C24 C25 C20 121.1(5) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C51 C49 C45 113.8(5) . . ?
C51 C49 C50 110.8(5) . . ?
C45 C49 C50 111.2(5) . . ?
C51 C49 H49 106.9 . . ?
C45 C49 H49 106.9 . . ?
C50 C49 H49 106.9 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C44 C43 C42 122.1(5) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
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 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_refine_diff_density_max         3.627
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.157

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1516431'
_audit_update_record             
;
2017-08-28 deposited with the CCDC.
2017-09-14 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            'C32 H37 I N4 U'
_chemical_formula_weight         842.58

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'
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'

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

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

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

_cell_length_a                   13.7325(6)
_cell_length_b                   14.3766(6)
_cell_length_c                   17.8153(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.805(2)
_cell_angle_gamma                90
_cell_volume                     3475.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4520
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      25.40

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    5.581
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19741
_diffrn_reflns_av_unetI/netI     0.1204
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.749
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6349
_reflns_number_gt                4520
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 ApexIII suite, 2016'
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_structure_solution    shelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_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)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6349
_refine_ls_number_parameters     352
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1542
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.50905(3) 0.50764(3) 0.26242(2) 0.00960(15) Uani 1 1 d . . . . .
I1 I 0.49259(5) 0.28863(5) 0.25144(4) 0.0199(2) Uani 1 1 d . . . . .
N21 N 0.6202(6) 0.6298(6) 0.3088(5) 0.014(2) Uani 1 1 d . . . . .
N11 N 0.4178(6) 0.6287(6) 0.3107(5) 0.013(2) Uani 1 1 d . . . . .
C48 C 0.5772(7) 0.7121(6) 0.1421(6) 0.011(2) Uani 1 1 d . U . . .
H48A H 0.6475 0.7037 0.1607 0.017 Uiso 1 1 calc R U . . .
H48B H 0.5483 0.7528 0.1769 0.017 Uiso 1 1 calc R U . . .
H48C H 0.5688 0.7405 0.0915 0.017 Uiso 1 1 calc R U . . .
N20 N 0.6303(6) 0.4584(6) 0.3624(5) 0.012(2) Uani 1 1 d . . . . .
C14 C 0.1670(7) 0.4577(7) 0.2871(7) 0.019(3) Uani 1 1 d . . . . .
H14 H 0.1129 0.4159 0.2773 0.023 Uiso 1 1 calc R U . . .
C28 C 0.5543(7) 0.3861(7) 0.4581(6) 0.010(2) Uani 1 1 d . U . . .
H28 H 0.5643 0.3467 0.5014 0.013 Uiso 1 1 calc R U . . .
C33 C 0.5253(7) 0.7570(7) 0.3411(6) 0.012(2) Uani 1 1 d . U . . .
H33 H 0.5278 0.8218 0.3516 0.014 Uiso 1 1 calc R U . . .
C40 C 0.4897(7) 0.4670(7) 0.1067(7) 0.013(2) Uani 1 1 d . U . . .
N10 N 0.4347(6) 0.4612(6) 0.3685(6) 0.014(2) Uani 1 1 d . . . . .
C10 C 0.3375(7) 0.4869(7) 0.3355(6) 0.012(2) Uani 1 1 d . U . . .
C29 C 0.4565(8) 0.4124(7) 0.4318(6) 0.015(3) Uani 1 1 d . U . . .
C43 C 0.5262(7) 0.6188(7) 0.1377(6) 0.011(2) Uani 1 1 d . . . . .
C23 C 0.8655(8) 0.5536(7) 0.2594(7) 0.018(3) Uani 1 1 d . U . . .
H23 H 0.9200 0.5770 0.2381 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7113(7) 0.4882(8) 0.3286(7) 0.017(3) Uani 1 1 d . . . . .
C49 C 0.6704(7) 0.5156(8) 0.1050(7) 0.020(3) Uani 1 1 d . . . . .
H49A H 0.6678 0.4904 0.0536 0.030 Uiso 1 1 calc R U . . .
H49B H 0.7031 0.4708 0.1420 0.030 Uiso 1 1 calc R U . . .
H49C H 0.7074 0.5741 0.1092 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3267(7) 0.5791(7) 0.3087(6) 0.014(2) Uani 1 1 d . . . . .
C32 C 0.4337(7) 0.7168(7) 0.3347(6) 0.011(2) Uani 1 1 d . U . . .
C44 C 0.5684(8) 0.5329(7) 0.1204(7) 0.015(3) Uani 1 1 d . U . . .
C21 C 0.7088(7) 0.5801(7) 0.3037(7) 0.015(3) Uani 1 1 d . . . . .
C34 C 0.6156(7) 0.7150(7) 0.3341(7) 0.015(3) Uani 1 1 d . . . . .
C35 C 0.7079(8) 0.7720(7) 0.3596(7) 0.020(3) Uani 1 1 d . . . . .
H35A H 0.7568 0.7334 0.3913 0.030 Uiso 1 1 calc R U . . .
H35B H 0.6913 0.8257 0.3891 0.030 Uiso 1 1 calc R U . . .
H35C H 0.7352 0.7936 0.3150 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7880(8) 0.4291(8) 0.3148(7) 0.018(3) Uani 1 1 d . . . . .
H25 H 0.7879 0.3654 0.3291 0.022 Uiso 1 1 calc R U . . .
C42 C 0.4227(7) 0.6069(7) 0.1351(6) 0.013(2) Uani 1 1 d . . . . .
C47 C 0.3490(8) 0.6848(8) 0.1353(7) 0.023(3) Uani 1 1 d . . . . .
H47A H 0.3455 0.7206 0.0881 0.035 Uiso 1 1 calc R U . . .
H47B H 0.3697 0.7257 0.1788 0.035 Uiso 1 1 calc R U . . .
H47C H 0.2840 0.6587 0.1390 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7864(7) 0.6137(7) 0.2688(7) 0.016(3) Uani 1 1 d . . . . .
H22 H 0.7861 0.6763 0.2516 0.019 Uiso 1 1 calc R U . . .
C46 C 0.3025(7) 0.4650(8) 0.1117(7) 0.023(3) Uani 1 1 d . . . . .
H46A H 0.2725 0.4625 0.0582 0.035 Uiso 1 1 calc R U . . .
H46B H 0.2602 0.5013 0.1404 0.035 Uiso 1 1 calc R U . . .
H46C H 0.3097 0.4018 0.1323 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6364(8) 0.4108(7) 0.4285(7) 0.018(3) Uani 1 1 d . . . . .
C15 C 0.2582(8) 0.4250(7) 0.3207(7) 0.019(3) Uani 1 1 d . . . . .
H15 H 0.2669 0.3611 0.3336 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3528(8) 0.7734(8) 0.3621(7) 0.026(3) Uani 1 1 d . . . . .
H31A H 0.3069 0.7959 0.3183 0.038 Uiso 1 1 calc R U . . .
H31B H 0.3820 0.8266 0.3919 0.038 Uiso 1 1 calc R U . . .
H31C H 0.3172 0.7344 0.3940 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8643(8) 0.4646(8) 0.2800(7) 0.021(3) Uani 1 1 d . U . . .
H24 H 0.9163 0.4247 0.2708 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7354(8) 0.3831(8) 0.4728(7) 0.025(3) Uani 1 1 d . . . . .
H26A H 0.7516 0.3197 0.4589 0.037 Uiso 1 1 calc R U . . .
H26B H 0.7321 0.3857 0.5273 0.037 Uiso 1 1 calc R U . . .
H26C H 0.7863 0.4261 0.4609 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1537(8) 0.5483(8) 0.2680(7) 0.021(3) Uani 1 1 d . U . . .
H13 H 0.0893 0.5701 0.2491 0.026 Uiso 1 1 calc R U . . .
C30 C 0.3806(8) 0.3853(7) 0.4800(7) 0.019(3) Uani 1 1 d . U . . .
H30A H 0.3236 0.4269 0.4692 0.029 Uiso 1 1 calc R U . . .
H30B H 0.4090 0.3903 0.5337 0.029 Uiso 1 1 calc R U . . .
H30C H 0.3596 0.3211 0.4685 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2337(7) 0.6113(8) 0.2756(7) 0.020(3) Uani 1 1 d . . . . .
H12 H 0.2246 0.6738 0.2587 0.024 Uiso 1 1 calc R U . . .
C45 C 0.5001(9) 0.3723(8) 0.0723(7) 0.028(3) Uani 1 1 d . . . . .
H45A H 0.4401 0.3361 0.0742 0.042 Uiso 1 1 calc R U . . .
H45B H 0.5567 0.3400 0.1010 0.042 Uiso 1 1 calc R U . . .
H45C H 0.5103 0.3795 0.0193 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4028(8) 0.5105(8) 0.1183(7) 0.019(3) 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 N20 2.353(9) . ?
U1 N10 2.377(10) . ?
U1 N11 2.382(9) . ?
U1 N21 2.389(8) . ?
U1 C41 2.752(12) . ?
U1 C43 2.776(11) . ?
U1 C42 2.786(10) . ?
U1 C44 2.798(12) . ?
U1 C40 2.808(12) . ?
U1 C20 2.860(10) . ?
U1 C10 2.876(10) . ?
U1 C21 2.921(10) . ?
N21 C34 1.311(13) . ?
N21 C21 1.426(12) . ?
N11 C32 1.344(12) . ?
N11 C11 1.436(12) . ?
C48 C43 1.511(13) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N20 C27 1.353(14) . ?
N20 C20 1.410(13) . ?
C14 C13 1.351(15) . ?
C14 C15 1.386(14) . ?
C14 H14 0.9500 . ?
C28 C27 1.363(15) . ?
C28 C29 1.405(14) . ?
C28 H28 0.9500 . ?
C33 C32 1.373(13) . ?
C33 C34 1.402(13) . ?
C33 H33 0.9500 . ?
C40 C41 1.392(14) . ?
C40 C44 1.430(14) . ?
C40 C45 1.509(15) . ?
N10 C29 1.323(14) . ?
N10 C10 1.422(13) . ?
C10 C15 1.400(14) . ?
C10 C11 1.409(14) . ?
C29 C30 1.499(14) . ?
C43 C44 1.417(14) . ?
C43 C42 1.425(14) . ?
C23 C24 1.332(15) . ?
C23 C22 1.419(14) . ?
C23 H23 0.9500 . ?
C20 C21 1.393(14) . ?
C20 C25 1.404(14) . ?
C49 C44 1.489(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C11 C12 1.401(14) . ?
C32 C31 1.517(13) . ?
C21 C22 1.399(15) . ?
C34 C35 1.519(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C25 C24 1.394(15) . ?
C25 H25 0.9500 . ?
C42 C41 1.434(15) . ?
C42 C47 1.510(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C22 H22 0.9500 . ?
C46 C41 1.513(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C27 C26 1.517(14) . ?
C15 H15 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 C12 1.413(14) . ?
C13 H13 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12 H12 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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
N20 U1 N10 69.8(3) . . ?
N20 U1 N11 107.3(3) . . ?
N10 U1 N11 66.7(3) . . ?
N20 U1 N21 67.6(3) . . ?
N10 U1 N21 105.1(3) . . ?
N11 U1 N21 71.4(3) . . ?
N20 U1 C41 157.4(3) . . ?
N10 U1 C41 121.0(3) . . ?
N11 U1 C41 95.3(3) . . ?
N21 U1 C41 122.1(3) . . ?
N20 U1 C43 130.0(3) . . ?
N10 U1 C43 153.8(3) . . ?
N11 U1 C43 89.0(3) . . ?
N21 U1 C43 74.1(3) . . ?
C41 U1 C43 48.9(3) . . ?
N20 U1 C42 159.0(3) . . ?
N10 U1 C42 127.6(3) . . ?
N11 U1 C42 74.8(3) . . ?
N21 U1 C42 94.3(3) . . ?
C41 U1 C42 30.0(3) . . ?
C43 U1 C42 29.7(3) . . ?
N20 U1 C44 117.0(3) . . ?
N10 U1 C44 167.2(3) . . ?
N11 U1 C44 118.3(3) . . ?
N21 U1 C44 87.6(3) . . ?
C41 U1 C44 48.8(3) . . ?
C43 U1 C44 29.5(3) . . ?
C42 U1 C44 49.0(3) . . ?
N20 U1 C40 129.4(3) . . ?
N10 U1 C40 137.7(3) . . ?
N11 U1 C40 122.3(3) . . ?
N21 U1 C40 116.9(3) . . ?
C41 U1 C40 29.0(3) . . ?
C43 U1 C40 48.3(3) . . ?
C42 U1 C40 48.5(3) . . ?
C44 U1 C40 29.5(3) . . ?
N20 U1 C20 29.4(3) . . ?
N10 U1 C20 98.8(3) . . ?
N11 U1 C20 117.0(3) . . ?
N21 U1 C20 53.2(3) . . ?
C41 U1 C20 136.8(3) . . ?
C43 U1 C20 101.0(3) . . ?
C42 U1 C20 130.6(3) . . ?
C44 U1 C20 89.2(3) . . ?
C40 U1 C20 109.0(3) . . ?
N20 U1 C10 99.2(3) . . ?
N10 U1 C10 29.5(3) . . ?
N11 U1 C10 53.1(3) . . ?
N21 U1 C10 116.3(3) . . ?
C41 U1 C10 94.0(3) . . ?
C43 U1 C10 126.7(3) . . ?
C42 U1 C10 98.4(3) . . ?
C44 U1 C10 142.7(3) . . ?
C40 U1 C10 117.8(3) . . ?
C20 U1 C10 127.9(3) . . ?
N20 U1 C21 52.3(3) . . ?
N10 U1 C21 113.7(3) . . ?
N11 U1 C21 100.0(3) . . ?
N21 U1 C21 29.0(3) . . ?
C41 U1 C21 124.9(3) . . ?
C43 U1 C21 78.8(3) . . ?
C42 U1 C21 106.8(3) . . ?
C44 U1 C21 77.8(3) . . ?
C40 U1 C21 105.4(3) . . ?
C20 U1 C21 27.9(3) . . ?
C10 U1 C21 136.5(3) . . ?
C34 N21 C21 125.2(9) . . ?
C34 N21 U1 138.1(7) . . ?
C21 N21 U1 96.7(6) . . ?
C32 N11 C11 125.1(9) . . ?
C32 N11 U1 137.3(7) . . ?
C11 N11 U1 97.6(6) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C27 N20 C20 125.2(9) . . ?
C27 N20 U1 138.9(7) . . ?
C20 N20 U1 95.7(7) . . ?
C13 C14 C15 120.9(10) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C27 C28 C29 127.4(10) . . ?
C27 C28 H28 116.3 . . ?
C29 C28 H28 116.3 . . ?
C32 C33 C34 128.6(9) . . ?
C32 C33 H33 115.7 . . ?
C34 C33 H33 115.7 . . ?
C41 C40 C44 108.7(9) . . ?
C41 C40 C45 127.1(10) . . ?
C44 C40 C45 123.4(10) . . ?
C41 C40 U1 73.3(7) . . ?
C44 C40 U1 74.8(7) . . ?
C45 C40 U1 126.1(8) . . ?
C29 N10 C10 124.4(9) . . ?
C29 N10 U1 139.3(7) . . ?
C10 N10 U1 95.1(6) . . ?
C15 C10 C11 119.7(10) . . ?
C15 C10 N10 124.5(10) . . ?
C11 C10 N10 115.4(9) . . ?
C15 C10 U1 130.4(7) . . ?
C11 C10 U1 78.5(6) . . ?
N10 C10 U1 55.4(5) . . ?
N10 C29 C28 120.4(10) . . ?
N10 C29 C30 122.7(10) . . ?
C28 C29 C30 116.9(10) . . ?
C44 C43 C42 109.1(9) . . ?
C44 C43 C48 125.7(9) . . ?
C42 C43 C48 124.1(9) . . ?
C44 C43 U1 76.1(6) . . ?
C42 C43 U1 75.5(6) . . ?
C48 C43 U1 124.4(7) . . ?
C24 C23 C22 120.7(10) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C21 C20 C25 120.1(10) . . ?
C21 C20 N20 116.2(9) . . ?
C25 C20 N20 123.5(10) . . ?
C21 C20 U1 78.5(6) . . ?
C25 C20 U1 133.9(8) . . ?
N20 C20 U1 54.9(5) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C12 C11 C10 119.7(10) . . ?
C12 C11 N11 125.5(10) . . ?
C10 C11 N11 114.4(9) . . ?
C12 C11 U1 139.3(8) . . ?
C10 C11 U1 73.5(6) . . ?
N11 C11 U1 53.4(5) . . ?
N11 C32 C33 121.6(9) . . ?
N11 C32 C31 121.1(9) . . ?
C33 C32 C31 117.1(9) . . ?
C43 C44 C40 106.9(9) . . ?
C43 C44 C49 127.8(10) . . ?
C40 C44 C49 124.4(10) . . ?
C43 C44 U1 74.4(6) . . ?
C40 C44 U1 75.6(7) . . ?
C49 C44 U1 123.9(8) . . ?
C20 C21 C22 119.1(10) . . ?
C20 C21 N21 115.7(9) . . ?
C22 C21 N21 124.8(10) . . ?
C20 C21 U1 73.6(6) . . ?
C22 C21 U1 139.5(8) . . ?
N21 C21 U1 54.3(5) . . ?
N21 C34 C33 121.5(9) . . ?
N21 C34 C35 121.7(9) . . ?
C33 C34 C35 116.8(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C25 C20 119.4(10) . . ?
C24 C25 H25 120.3 . . ?
C20 C25 H25 120.3 . . ?
C43 C42 C41 106.3(9) . . ?
C43 C42 C47 125.2(9) . . ?
C41 C42 C47 127.6(9) . . ?
C43 C42 U1 74.8(6) . . ?
C41 C42 U1 73.7(6) . . ?
C47 C42 U1 125.4(7) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C21 C22 C23 119.4(10) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N20 C27 C28 121.5(10) . . ?
N20 C27 C26 121.2(10) . . ?
C28 C27 C26 117.3(10) . . ?
C14 C15 C10 119.4(10) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.3 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C24 C25 121.2(10) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C13 C12 121.4(11) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C12 C13 118.3(10) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C41 C42 108.9(9) . . ?
C40 C41 C46 125.8(10) . . ?
C42 C41 C46 125.2(10) . . ?
C40 C41 U1 77.7(7) . . ?
C42 C41 U1 76.3(6) . . ?
C46 C41 U1 114.3(8) . . ?

_refine_diff_density_max         4.426
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.299



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       radioactive
####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1554548'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-09-14 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            'C32 H37 Cl N4 Th'
_chemical_formula_weight         745.14

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   10.4328(5)
_cell_length_b                   11.7779(6)
_cell_length_c                   14.0722(7)
_cell_angle_alpha                112.907(2)
_cell_angle_beta                 90.535(3)
_cell_angle_gamma                92.754(2)
_cell_volume                     1590.20(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6212
_cell_measurement_theta_min      1.572
_cell_measurement_theta_max      26.415

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    4.798
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45069
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.572
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6518
_reflns_number_gt                6212
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 ApexIII suite, 2016'
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_structure_solution    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_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)+(0.0049P)²+3.5111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6518
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0437
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.31940(2) 0.64011(2) 0.29011(2) 0.01410(4) Uani 1 1 d . . . . .
Cl1 Cl 0.39515(8) 0.77803(7) 0.49060(6) 0.02433(18) Uani 1 1 d . . . . .
N20 N 0.4735(2) 0.5043(2) 0.31461(18) 0.0158(5) Uani 1 1 d . . . . .
N21 N 0.3012(2) 0.4286(2) 0.16003(18) 0.0139(5) Uani 1 1 d . . . . .
N11 N 0.3647(2) 0.6424(2) 0.12077(18) 0.0139(5) Uani 1 1 d . . . . .
N10 N 0.5358(2) 0.7143(2) 0.27445(18) 0.0161(5) Uani 1 1 d . . . . .
C43 C 0.0516(3) 0.5928(3) 0.2319(2) 0.0172(7) Uani 1 1 d . . . . .
C27 C 0.5998(3) 0.5080(3) 0.3331(2) 0.0170(6) Uani 1 1 d . . . . .
C10 C 0.4992(3) 0.8075(3) 0.2419(2) 0.0162(6) Uani 1 1 d . . . . .
C34 C 0.2983(3) 0.3735(3) 0.0572(2) 0.0141(6) Uani 1 1 d . . . . .
C32 C 0.3507(3) 0.5655(3) 0.0227(2) 0.0140(6) Uani 1 1 d . . . . .
C31 C 0.3799(3) 0.6050(3) -0.0649(2) 0.0173(6) Uani 1 1 d . . . . .
H31A H 0.3004 0.6268 -0.0898 0.026 Uiso 1 1 calc R U . . .
H31B H 0.4169 0.5370 -0.1213 0.026 Uiso 1 1 calc R U . . .
H31C H 0.4412 0.6768 -0.0407 0.026 Uiso 1 1 calc R U . . .
C21 C 0.2959(3) 0.3644(3) 0.2269(2) 0.0152(6) Uani 1 1 d . . . . .
C28 C 0.6811(3) 0.6067(3) 0.3353(2) 0.0178(7) Uani 1 1 d . . . . .
H28 H 0.7668 0.6076 0.3591 0.021 Uiso 1 1 calc R U . . .
C33 C 0.3136(3) 0.4400(3) -0.0058(2) 0.0149(6) Uani 1 1 d . . . . .
H33 H 0.2967 0.3942 -0.0775 0.018 Uiso 1 1 calc R U . . .
C29 C 0.6534(3) 0.7043(3) 0.3071(2) 0.0188(7) Uani 1 1 d . . . . .
C42 C 0.0843(3) 0.7092(3) 0.2276(2) 0.0181(7) Uani 1 1 d . . . . .
C23 C 0.1969(3) 0.2250(3) 0.2970(3) 0.0229(7) Uani 1 1 d . . . . .
H23 H 0.1336 0.1620 0.2919 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3872(3) 0.4062(3) 0.3102(2) 0.0153(6) Uani 1 1 d . . . . .
C11 C 0.4108(3) 0.7675(3) 0.1561(2) 0.0165(6) Uani 1 1 d . . . . .
C22 C 0.2011(3) 0.2743(3) 0.2221(2) 0.0189(7) Uani 1 1 d . . . . .
H22 H 0.1389 0.2464 0.1670 0.023 Uiso 1 1 calc R U . . .
C12 C 0.3662(3) 0.8550(3) 0.1204(2) 0.0191(7) Uani 1 1 d . . . . .
H12 H 0.3080 0.8295 0.0626 0.023 Uiso 1 1 calc R U . . .
C41 C 0.1116(3) 0.7957(3) 0.3306(3) 0.0240(7) Uani 1 1 d . . . . .
C44 C 0.0591(3) 0.6079(3) 0.3366(3) 0.0221(7) Uani 1 1 d . . . . .
C13 C 0.4065(3) 0.9779(3) 0.1689(3) 0.0265(8) Uani 1 1 d . . . . .
H13 H 0.3790 1.0358 0.1423 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5319(3) 0.9340(3) 0.2930(3) 0.0224(7) Uani 1 1 d . . . . .
H15 H 0.5856 0.9622 0.3535 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3781(3) 0.3580(3) 0.3869(2) 0.0197(7) Uani 1 1 d . . . . .
H25 H 0.4368 0.3881 0.4444 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2855(3) 0.2677(3) 0.3799(3) 0.0234(7) Uani 1 1 d . . . . .
H24 H 0.2818 0.2345 0.4315 0.028 Uiso 1 1 calc R U . . .
C30 C 0.7648(3) 0.7924(3) 0.3089(3) 0.0253(8) Uani 1 1 d . . . . .
H30A H 0.7541 0.8188 0.2514 0.038 Uiso 1 1 calc R U . . .
H30B H 0.8453 0.7508 0.3020 0.038 Uiso 1 1 calc R U . . .
H30C H 0.7670 0.8647 0.3743 0.038 Uiso 1 1 calc R U . . .
C48 C 0.0010(3) 0.4817(3) 0.1414(3) 0.0248(8) Uani 1 1 d . . . . .
H48A H 0.0016 0.4088 0.1587 0.037 Uiso 1 1 calc R U . . .
H48B H 0.0554 0.4696 0.0821 0.037 Uiso 1 1 calc R U . . .
H48C H -0.0870 0.4940 0.1240 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2867(3) 0.2349(3) 0.0036(2) 0.0209(7) Uani 1 1 d . . . . .
H35A H 0.3325 0.1981 0.0447 0.031 Uiso 1 1 calc R U . . .
H35B H 0.3241 0.2099 -0.0647 0.031 Uiso 1 1 calc R U . . .
H35C H 0.1958 0.2065 -0.0040 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6611(3) 0.4008(3) 0.3455(3) 0.0254(8) Uani 1 1 d . . . . .
H26A H 0.6547 0.4086 0.4172 0.038 Uiso 1 1 calc R U . . .
H26B H 0.7517 0.4011 0.3278 0.038 Uiso 1 1 calc R U . . .
H26C H 0.6168 0.3233 0.2996 0.038 Uiso 1 1 calc R U . . .
C40 C 0.0934(3) 0.7327(3) 0.3971(2) 0.0253(8) Uani 1 1 d . . . . .
C14 C 0.4869(3) 1.0177(3) 0.2562(3) 0.0261(8) Uani 1 1 d . . . . .
H14 H 0.5111 1.1030 0.2907 0.031 Uiso 1 1 calc R U . . .
C47 C 0.0685(3) 0.7371(3) 0.1335(3) 0.0260(8) Uani 1 1 d . . . . .
H47A H 0.1124 0.6766 0.0761 0.039 Uiso 1 1 calc R U . . .
H47B H 0.1058 0.8202 0.1472 0.039 Uiso 1 1 calc R U . . .
H47C H -0.0231 0.7329 0.1154 0.039 Uiso 1 1 calc R U . . .
C46 C 0.1470(4) 0.9314(3) 0.3636(3) 0.0373(9) Uani 1 1 d . . . . .
H46A H 0.0694 0.9780 0.3818 0.056 Uiso 1 1 calc R U . . .
H46B H 0.1885 0.9458 0.3067 0.056 Uiso 1 1 calc R U . . .
H46C H 0.2064 0.9587 0.4236 0.056 Uiso 1 1 calc R U . . .
C49 C 0.0271(3) 0.5118(4) 0.3795(3) 0.0317(9) Uani 1 1 d . . . . .
H49A H 0.1038 0.4981 0.4136 0.048 Uiso 1 1 calc R U . . .
H49B H -0.0027 0.4344 0.3233 0.048 Uiso 1 1 calc R U . . .
H49C H -0.0408 0.5402 0.4298 0.048 Uiso 1 1 calc R U . . .
C45 C 0.0901(4) 0.7898(4) 0.5140(3) 0.0383(10) Uani 1 1 d . . . . .
H45A H 0.0008 0.7996 0.5353 0.057 Uiso 1 1 calc R U . . .
H45B H 0.1368 0.8707 0.5398 0.057 Uiso 1 1 calc R U . . .
H45C H 0.1306 0.7359 0.5423 0.057 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
Th1 N10 2.424(2) . ?
Th1 N20 2.435(2) . ?
Th1 N11 2.444(2) . ?
Th1 N21 2.448(2) . ?
Th1 Cl1 2.7368(7) . ?
Th1 C41 2.824(3) . ?
Th1 C40 2.838(3) . ?
Th1 C44 2.841(3) . ?
Th1 C42 2.856(3) . ?
Th1 C43 2.870(3) . ?
Th1 C10 2.929(3) . ?
Th1 C11 2.969(3) . ?
N20 C27 1.336(4) . ?
N20 C20 1.412(4) . ?
N21 C34 1.335(4) . ?
N21 C21 1.417(4) . ?
N11 C32 1.325(4) . ?
N11 C11 1.417(4) . ?
N10 C29 1.333(4) . ?
N10 C10 1.411(4) . ?
C43 C44 1.414(4) . ?
C43 C42 1.420(4) . ?
C43 C48 1.495(4) . ?
C27 C28 1.397(4) . ?
C27 C26 1.509(4) . ?
C10 C15 1.402(4) . ?
C10 C11 1.422(4) . ?
C34 C33 1.400(4) . ?
C34 C35 1.506(4) . ?
C32 C33 1.406(4) . ?
C32 C31 1.506(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C21 C22 1.397(4) . ?
C21 C20 1.418(4) . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C33 H33 0.9500 . ?
C29 C30 1.515(4) . ?
C42 C41 1.426(4) . ?
C42 C47 1.494(4) . ?
C23 C22 1.387(4) . ?
C23 C24 1.395(5) . ?
C23 H23 0.9500 . ?
C20 C25 1.403(4) . ?
C11 C12 1.407(4) . ?
C22 H22 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C41 C40 1.412(5) . ?
C41 C46 1.507(5) . ?
C44 C40 1.408(5) . ?
C44 C49 1.503(5) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C15 C14 1.377(5) . ?
C15 H15 0.9500 . ?
C25 C24 1.375(5) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C40 C45 1.517(5) . ?
C14 H14 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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 Th1 N20 70.17(8) . . ?
N10 Th1 N11 65.50(8) . . ?
N20 Th1 N11 104.83(8) . . ?
N10 Th1 N21 104.40(8) . . ?
N20 Th1 N21 65.73(8) . . ?
N11 Th1 N21 70.72(8) . . ?
N10 Th1 Cl1 76.99(6) . . ?
N20 Th1 Cl1 80.73(6) . . ?
N11 Th1 Cl1 136.63(6) . . ?
N21 Th1 Cl1 142.86(6) . . ?
N10 Th1 C41 121.53(9) . . ?
N20 Th1 C41 159.03(9) . . ?
N11 Th1 C41 96.08(9) . . ?
N21 Th1 C41 121.56(9) . . ?
Cl1 Th1 C41 85.17(7) . . ?
N10 Th1 C40 138.81(9) . . ?
N20 Th1 C40 130.69(9) . . ?
N11 Th1 C40 122.83(9) . . ?
N21 Th1 C40 116.49(9) . . ?
Cl1 Th1 C40 73.54(7) . . ?
C41 Th1 C40 28.88(10) . . ?
N10 Th1 C44 167.50(9) . . ?
N20 Th1 C44 118.07(9) . . ?
N11 Th1 C44 118.01(8) . . ?
N21 Th1 C44 87.91(9) . . ?
Cl1 Th1 C44 94.59(7) . . ?
C41 Th1 C44 47.60(10) . . ?
C40 Th1 C44 28.71(10) . . ?
N10 Th1 C42 127.71(9) . . ?
N20 Th1 C42 157.69(9) . . ?
N11 Th1 C42 76.29(8) . . ?
N21 Th1 C42 94.55(8) . . ?
Cl1 Th1 C42 114.19(6) . . ?
C41 Th1 C42 29.08(9) . . ?
C40 Th1 C42 47.47(9) . . ?
C44 Th1 C42 47.38(9) . . ?
N10 Th1 C43 152.86(9) . . ?
N20 Th1 C43 129.74(9) . . ?
N11 Th1 C43 89.45(8) . . ?
N21 Th1 C43 74.84(8) . . ?
Cl1 Th1 C43 120.40(6) . . ?
C41 Th1 C43 47.62(9) . . ?
C40 Th1 C43 47.28(9) . . ?
C44 Th1 C43 28.67(9) . . ?
C42 Th1 C43 28.71(9) . . ?
N10 Th1 C10 28.63(8) . . ?
N20 Th1 C10 98.59(8) . . ?
N11 Th1 C10 52.17(8) . . ?
N21 Th1 C10 114.80(8) . . ?
Cl1 Th1 C10 84.49(6) . . ?
C41 Th1 C10 95.39(9) . . ?
C40 Th1 C10 119.39(10) . . ?
C44 Th1 C10 142.76(9) . . ?
C42 Th1 C10 99.30(9) . . ?
C43 Th1 C10 126.40(9) . . ?
N10 Th1 C11 51.42(8) . . ?
N20 Th1 C11 113.74(8) . . ?
N11 Th1 C11 28.28(8) . . ?
N21 Th1 C11 98.59(8) . . ?
Cl1 Th1 C11 109.61(6) . . ?
C41 Th1 C11 85.57(9) . . ?
C40 Th1 C11 114.30(9) . . ?
C44 Th1 C11 125.45(9) . . ?
C42 Th1 C11 78.07(8) . . ?
C43 Th1 C11 101.51(8) . . ?
C10 Th1 C11 27.90(8) . . ?
C27 N20 C20 124.0(3) . . ?
C27 N20 Th1 137.2(2) . . ?
C20 N20 Th1 98.72(17) . . ?
C34 N21 C21 124.1(2) . . ?
C34 N21 Th1 137.1(2) . . ?
C21 N21 Th1 98.82(17) . . ?
C32 N11 C11 125.3(3) . . ?
C32 N11 Th1 137.7(2) . . ?
C11 N11 Th1 96.92(17) . . ?
C29 N10 C10 125.3(3) . . ?
C29 N10 Th1 136.7(2) . . ?
C10 N10 Th1 95.95(17) . . ?
C44 C43 C42 107.8(3) . . ?
C44 C43 C48 127.7(3) . . ?
C42 C43 C48 124.0(3) . . ?
C44 C43 Th1 74.53(17) . . ?
C42 C43 Th1 75.11(17) . . ?
C48 C43 Th1 122.8(2) . . ?
N20 C27 C28 121.7(3) . . ?
N20 C27 C26 120.9(3) . . ?
C28 C27 C26 117.4(3) . . ?
C15 C10 N10 125.5(3) . . ?
C15 C10 C11 119.1(3) . . ?
N10 C10 C11 115.1(3) . . ?
C15 C10 Th1 132.1(2) . . ?
N10 C10 Th1 55.42(14) . . ?
C11 C10 Th1 77.62(17) . . ?
N21 C34 C33 122.2(3) . . ?
N21 C34 C35 121.1(3) . . ?
C33 C34 C35 116.6(3) . . ?
N11 C32 C33 121.8(3) . . ?
N11 C32 C31 122.4(3) . . ?
C33 C32 C31 115.7(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C21 N21 124.9(3) . . ?
C22 C21 C20 119.0(3) . . ?
N21 C21 C20 115.7(3) . . ?
C22 C21 Th1 137.9(2) . . ?
N21 C21 Th1 53.46(14) . . ?
C20 C21 Th1 75.68(17) . . ?
C29 C28 C27 128.6(3) . . ?
C29 C28 H28 115.7 . . ?
C27 C28 H28 115.7 . . ?
C34 C33 C32 128.6(3) . . ?
C34 C33 H33 115.7 . . ?
C32 C33 H33 115.7 . . ?
N10 C29 C28 121.1(3) . . ?
N10 C29 C30 122.0(3) . . ?
C28 C29 C30 116.7(3) . . ?
C43 C42 C41 107.8(3) . . ?
C43 C42 C47 124.4(3) . . ?
C41 C42 C47 127.0(3) . . ?
C43 C42 Th1 76.17(16) . . ?
C41 C42 Th1 74.21(17) . . ?
C47 C42 Th1 123.9(2) . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C20 N20 124.6(3) . . ?
C25 C20 C21 119.1(3) . . ?
N20 C20 C21 115.9(3) . . ?
C25 C20 Th1 136.0(2) . . ?
N20 C20 Th1 53.50(14) . . ?
C21 C20 Th1 77.01(17) . . ?
C12 C11 N11 125.2(3) . . ?
C12 C11 C10 118.9(3) . . ?
N11 C11 C10 115.6(3) . . ?
C12 C11 Th1 137.6(2) . . ?
N11 C11 Th1 54.80(14) . . ?
C10 C11 Th1 74.48(17) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C40 C41 C42 107.7(3) . . ?
C40 C41 C46 125.9(3) . . ?
C42 C41 C46 126.4(3) . . ?
C40 C41 Th1 76.09(18) . . ?
C42 C41 Th1 76.72(17) . . ?
C46 C41 Th1 115.7(2) . . ?
C40 C44 C43 108.4(3) . . ?
C40 C44 C49 124.4(3) . . ?
C43 C44 C49 127.1(3) . . ?
C40 C44 Th1 75.50(18) . . ?
C43 C44 Th1 76.80(17) . . ?
C49 C44 Th1 117.5(2) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C44 C40 C41 108.4(3) . . ?
C44 C40 C45 124.2(3) . . ?
C41 C40 C45 126.9(3) . . ?
C44 C40 Th1 75.79(17) . . ?
C41 C40 Th1 75.04(18) . . ?
C45 C40 Th1 122.5(2) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_refine_diff_density_max         1.105
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.096



####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1554554'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-09-14 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            'C46 H56 N4 O2 Th'
_chemical_formula_weight         928.98

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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.203(3)
_cell_length_b                   17.832(4)
_cell_length_c                   20.941(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.962(5)
_cell_angle_gamma                90
_cell_volume                     4092.7(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    6218
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      25.40

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.685
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazer'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74389
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.514
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7532
_reflns_number_gt                6218
_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 ApexIII suite, 2016'
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_structure_solution    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamon 3D'
_computing_publication_material  WinGX
_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)+(0.0332P)²+4.2261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7532
_refine_ls_number_parameters     490
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_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
Th1 Th 0.25471(2) 0.67107(2) 0.60173(2) 0.01448(6) Uani 1 1 d . . . . .
O1 O 0.2588(3) 0.67460(15) 0.70690(13) 0.0177(6) Uani 1 1 d . . . . .
O2 O 0.3153(3) 0.78779(16) 0.59983(15) 0.0231(7) Uani 1 1 d . . . . .
N20 N 0.0607(3) 0.61072(18) 0.56079(16) 0.0153(8) Uani 1 1 d . . . . .
N21 N 0.1928(3) 0.66992(18) 0.48085(17) 0.0155(8) Uani 1 1 d . . . . .
N10 N 0.2747(3) 0.53562(19) 0.62566(17) 0.0167(8) Uani 1 1 d . . . . .
C20 C 0.0045(4) 0.6689(2) 0.5187(2) 0.0153(9) Uani 1 1 d . . . . .
N11 N 0.4111(3) 0.61175(19) 0.55765(17) 0.0176(8) Uani 1 1 d . . . . .
C21 C 0.0741(4) 0.6984(2) 0.4749(2) 0.0164(9) Uani 1 1 d . . . . .
C11 C 0.4754(4) 0.5776(2) 0.6165(2) 0.0185(10) Uani 1 1 d . . . . .
C10 C 0.4017(4) 0.5357(2) 0.6518(2) 0.0167(9) Uani 1 1 d . . . . .
C27 C 0.0067(4) 0.5463(2) 0.5725(2) 0.0186(10) Uani 1 1 d . . . . .
C34 C 0.2488(4) 0.6578(2) 0.4317(2) 0.0163(9) Uani 1 1 d . . . . .
C45 C 0.3893(4) 0.6816(2) 0.8116(2) 0.0198(10) Uani 1 1 d . . . . .
C40 C 0.2782(4) 0.6597(2) 0.7717(2) 0.0181(10) Uani 1 1 d . . . . .
C28 C 0.0727(4) 0.4868(2) 0.6045(2) 0.0176(9) Uani 1 1 d . . . . .
H28 H 0.0252 0.4449 0.6122 0.021 Uiso 1 1 calc R U . . .
C57 C 0.4481(5) 0.8916(3) 0.5982(2) 0.0273(11) Uani 1 1 d . . . . .
C52 C 0.3308(4) 0.8631(2) 0.5948(2) 0.0222(10) Uani 1 1 d . . . . .
C33 C 0.3704(4) 0.6325(2) 0.4428(2) 0.0203(10) Uani 1 1 d . . . . .
H33 H 0.4056 0.6309 0.4052 0.024 Uiso 1 1 calc R U . . .
C26 C -0.1285(4) 0.5345(2) 0.5485(2) 0.0220(10) Uani 1 1 d . . . . .
H26A H -0.1722 0.5526 0.5814 0.033 Uiso 1 1 calc R U . . .
H26B H -0.1450 0.4810 0.5406 0.033 Uiso 1 1 calc R U . . .
H26C H -0.1560 0.5623 0.5077 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1993(4) 0.4789(2) 0.6274(2) 0.0172(9) Uani 1 1 d . . . . .
C22 C 0.0271(4) 0.7587(2) 0.4345(2) 0.0223(10) Uani 1 1 d . . . . .
H22 H 0.0734 0.7794 0.4055 0.027 Uiso 1 1 calc R U . . .
C53 C 0.2275(5) 0.9091(3) 0.5868(2) 0.0278(11) Uani 1 1 d . . . . .
C15 C 0.4556(4) 0.5077(2) 0.7137(2) 0.0221(10) Uani 1 1 d . . . . .
H15 H 0.4066 0.4818 0.7385 0.027 Uiso 1 1 calc R U . . .
C44 C 0.4051(5) 0.6681(3) 0.8784(2) 0.0265(11) Uani 1 1 d . . . . .
H44 H 0.4782 0.6839 0.9068 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2102(5) 0.6084(3) 0.8634(2) 0.0273(11) Uani 1 1 d . . . . .
H42 H 0.1508 0.5822 0.8812 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2439(4) 0.4019(2) 0.6507(2) 0.0236(10) Uani 1 1 d . . . . .
H30A H 0.3281 0.3954 0.6453 0.035 Uiso 1 1 calc R U . . .
H30B H 0.1917 0.3639 0.6250 0.035 Uiso 1 1 calc R U . . .
H30C H 0.2408 0.3964 0.6969 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3158(5) 0.6319(3) 0.9043(2) 0.0279(11) Uani 1 1 d . . . . .
H43 H 0.3278 0.6235 0.9500 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1859(4) 0.6660(3) 0.3608(2) 0.0238(10) Uani 1 1 d . . . . .
H35A H 0.0976 0.6603 0.3566 0.036 Uiso 1 1 calc R U . . .
H35B H 0.2158 0.6273 0.3348 0.036 Uiso 1 1 calc R U . . .
H35C H 0.2035 0.7157 0.3450 0.036 Uiso 1 1 calc R U . . .
C25 C -0.1069(4) 0.7034(3) 0.5218(2) 0.0214(10) Uani 1 1 d . . . . .
H25 H -0.1518 0.6866 0.5529 0.026 Uiso 1 1 calc R U . . .
C41 C 0.1879(4) 0.6220(2) 0.7964(2) 0.0219(10) Uani 1 1 d . . . . .
C50 C 0.4538(4) 0.8030(3) 0.7689(2) 0.0244(11) Uani 1 1 d . . . . .
H50A H 0.3723 0.8074 0.7410 0.037 Uiso 1 1 calc R U . . .
H50B H 0.5140 0.8259 0.7470 0.037 Uiso 1 1 calc R U . . .
H50C H 0.4552 0.8288 0.8104 0.037 Uiso 1 1 calc R U . . .
C54 C 0.2464(4) 0.9864(2) 0.5813(2) 0.0260(11) Uani 1 1 d . U . . .
H54 H 0.1803 1.0201 0.5801 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6495(4) 0.5581(3) 0.7052(2) 0.0278(11) Uani 1 1 d . . . . .
H13 H 0.7339 0.5649 0.7231 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5776(4) 0.5170(3) 0.7390(2) 0.0284(11) Uani 1 1 d . . . . .
H14 H 0.6132 0.4951 0.7799 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4465(4) 0.6097(2) 0.5006(2) 0.0186(10) Uani 1 1 d . . . . .
C24 C -0.1516(4) 0.7614(3) 0.4801(2) 0.0248(11) Uani 1 1 d . . . . .
H24 H -0.2285 0.7830 0.4816 0.030 Uiso 1 1 calc R U . . .
C61 C 0.5562(4) 0.8383(3) 0.6096(2) 0.0282(11) Uani 1 1 d . . . . .
H61 H 0.5406 0.7993 0.6412 0.034 Uiso 1 1 calc R U . . .
C49 C 0.4848(4) 0.7202(2) 0.7820(2) 0.0225(10) Uani 1 1 d . . . . .
H49 H 0.4830 0.6961 0.7387 0.027 Uiso 1 1 calc R U . . .
C31 C 0.5704(4) 0.5811(3) 0.4953(2) 0.0237(10) Uani 1 1 d . . . . .
H31A H 0.6297 0.6222 0.5041 0.036 Uiso 1 1 calc R U . . .
H31B H 0.5671 0.5617 0.4512 0.036 Uiso 1 1 calc R U . . .
H31C H 0.5952 0.5409 0.5272 0.036 Uiso 1 1 calc R U . . .
C63 C 0.5657(5) 0.7978(3) 0.5465(2) 0.0342(12) Uani 1 1 d . . . . .
H63A H 0.4883 0.7725 0.5286 0.051 Uiso 1 1 calc R U . . .
H63B H 0.6314 0.7606 0.5557 0.051 Uiso 1 1 calc R U . . .
H63C H 0.5833 0.8343 0.5147 0.051 Uiso 1 1 calc R U . . .
C58 C 0.1051(5) 0.8756(3) 0.5907(2) 0.0310(12) Uani 1 1 d . . . . .
H58 H 0.0968 0.8280 0.5649 0.037 Uiso 1 1 calc R U . . .
C56 C 0.4606(5) 0.9683(3) 0.5895(2) 0.0339(13) Uani 1 1 d . . . . .
H56 H 0.5393 0.9894 0.5918 0.041 Uiso 1 1 calc R U . . .
C23 C -0.0860(4) 0.7883(3) 0.4365(2) 0.0260(11) Uani 1 1 d . . . . .
H23 H -0.1187 0.8275 0.4074 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5982(4) 0.5891(3) 0.6452(2) 0.0251(11) Uani 1 1 d . . . . .
H12 H 0.6473 0.6188 0.6232 0.030 Uiso 1 1 calc R U . . .
C46 C 0.0726(4) 0.5985(3) 0.7502(2) 0.0275(11) Uani 1 1 d . . . . .
H46 H 0.0955 0.5857 0.7078 0.033 Uiso 1 1 calc R U . . .
C59 C 0.0999(5) 0.8544(3) 0.6604(3) 0.0405(14) Uani 1 1 d . . . . .
H59A H 0.1717 0.8242 0.6793 0.061 Uiso 1 1 calc R U . . .
H59B H 0.0258 0.8252 0.6604 0.061 Uiso 1 1 calc R U . . .
H59C H 0.0990 0.9000 0.6864 0.061 Uiso 1 1 calc R U . . .
C47 C 0.0109(5) 0.5296(3) 0.7715(3) 0.0416(14) Uani 1 1 d . . . . .
H47A H 0.0709 0.4892 0.7827 0.062 Uiso 1 1 calc R U . . .
H47B H -0.0549 0.5132 0.7358 0.062 Uiso 1 1 calc R U . . .
H47C H -0.0229 0.5421 0.8098 0.062 Uiso 1 1 calc R U . . .
C48 C -0.0185(5) 0.6642(3) 0.7365(3) 0.0359(13) Uani 1 1 d . . . . .
H48A H -0.0483 0.6759 0.7762 0.054 Uiso 1 1 calc R U . . .
H48B H -0.0874 0.6502 0.7016 0.054 Uiso 1 1 calc R U . . .
H48C H 0.0223 0.7084 0.7231 0.054 Uiso 1 1 calc R U . . .
C51 C 0.6141(4) 0.7119(3) 0.8218(3) 0.0353(13) Uani 1 1 d . . . . .
H51A H 0.6212 0.7382 0.8635 0.053 Uiso 1 1 calc R U . . .
H51B H 0.6719 0.7335 0.7976 0.053 Uiso 1 1 calc R U . . .
H51C H 0.6326 0.6586 0.8300 0.053 Uiso 1 1 calc R U . . .
C60 C -0.0031(5) 0.9245(3) 0.5609(3) 0.0422(14) Uani 1 1 d . . . . .
H60A H 0.0011 0.9719 0.5850 0.063 Uiso 1 1 calc R U . . .
H60B H -0.0790 0.8984 0.5632 0.063 Uiso 1 1 calc R U . . .
H60C H -0.0012 0.9349 0.5151 0.063 Uiso 1 1 calc R U . . .
C55 C 0.3587(5) 1.0138(3) 0.5776(3) 0.0389(13) Uani 1 1 d . U . . .
H55 H 0.3668 1.0650 0.5665 0.047 Uiso 1 1 calc R U . . .
C62 C 0.6776(5) 0.8751(3) 0.6391(3) 0.0466(15) Uani 1 1 d . . . . .
H62A H 0.7009 0.9092 0.6071 0.070 Uiso 1 1 calc R U . . .
H62B H 0.7403 0.8363 0.6510 0.070 Uiso 1 1 calc R U . . .
H62C H 0.6697 0.9033 0.6781 0.070 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
Th1 O2 2.192(3) . ?
Th1 O1 2.194(3) . ?
Th1 N11 2.390(4) . ?
Th1 N20 2.417(3) . ?
Th1 N10 2.467(3) . ?
Th1 N21 2.482(3) . ?
Th1 C11 2.944(4) . ?
Th1 C20 2.976(4) . ?
Th1 C10 2.987(4) . ?
Th1 C21 3.026(4) . ?
O1 C40 1.356(5) . ?
O2 C52 1.362(5) . ?
N20 C27 1.344(5) . ?
N20 C20 1.421(5) . ?
N21 C34 1.330(5) . ?
N21 C21 1.405(5) . ?
N10 C29 1.323(5) . ?
N10 C10 1.415(5) . ?
C20 C25 1.405(6) . ?
C20 C21 1.423(6) . ?
N11 C32 1.336(5) . ?
N11 C11 1.429(5) . ?
C21 C22 1.401(6) . ?
C11 C12 1.398(6) . ?
C11 C10 1.428(6) . ?
C10 C15 1.404(6) . ?
C27 C28 1.384(6) . ?
C27 C26 1.508(6) . ?
C34 C33 1.408(6) . ?
C34 C35 1.513(6) . ?
C45 C44 1.395(6) . ?
C45 C40 1.404(6) . ?
C45 C49 1.509(6) . ?
C40 C41 1.400(6) . ?
C28 C29 1.407(6) . ?
C28 H28 0.9500 . ?
C57 C56 1.391(6) . ?
C57 C52 1.396(7) . ?
C57 C61 1.519(7) . ?
C52 C53 1.399(7) . ?
C33 C32 1.389(6) . ?
C33 H33 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 C30 1.508(6) . ?
C22 C23 1.381(6) . ?
C22 H22 0.9500 . ?
C53 C54 1.403(6) . ?
C53 C58 1.513(7) . ?
C15 C14 1.370(6) . ?
C15 H15 0.9500 . ?
C44 C43 1.392(7) . ?
C44 H44 0.9500 . ?
C42 C43 1.375(7) . ?
C42 C41 1.394(6) . ?
C42 H42 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C43 H43 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C25 C24 1.379(6) . ?
C25 H25 0.9500 . ?
C41 C46 1.504(6) . ?
C50 C49 1.528(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C54 C55 1.367(7) . ?
C54 H54 0.9500 . ?
C13 C12 1.383(7) . ?
C13 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C32 C31 1.505(6) . ?
C24 C23 1.372(6) . ?
C24 H24 0.9500 . ?
C61 C62 1.521(7) . ?
C61 C63 1.529(7) . ?
C61 H61 1.0000 . ?
C49 C51 1.522(6) . ?
C49 H49 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C58 C60 1.518(7) . ?
C58 C59 1.520(7) . ?
C58 H58 1.0000 . ?
C56 C55 1.380(7) . ?
C56 H56 0.9500 . ?
C23 H23 0.9500 . ?
C12 H12 0.9500 . ?
C46 C47 1.521(6) . ?
C46 C48 1.541(7) . ?
C46 H46 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C55 H55 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Th1 O1 92.80(11) . . ?
O2 Th1 N11 99.12(12) . . ?
O1 Th1 N11 122.40(12) . . ?
O2 Th1 N20 132.47(11) . . ?
O1 Th1 N20 101.48(11) . . ?
N11 Th1 N20 110.08(12) . . ?
O2 Th1 N10 156.59(12) . . ?
O1 Th1 N10 80.91(11) . . ?
N11 Th1 N10 66.57(11) . . ?
N20 Th1 N10 70.93(11) . . ?
O2 Th1 N21 90.66(11) . . ?
O1 Th1 N21 165.27(11) . . ?
N11 Th1 N21 71.02(12) . . ?
N20 Th1 N21 66.05(11) . . ?
N10 Th1 N21 101.15(11) . . ?
O2 Th1 C11 106.44(12) . . ?
O1 Th1 C11 93.91(11) . . ?
N11 Th1 C11 28.74(12) . . ?
N20 Th1 C11 117.31(12) . . ?
N10 Th1 C11 52.10(12) . . ?
N21 Th1 C11 98.84(12) . . ?
O2 Th1 C20 105.03(11) . . ?
O1 Th1 C20 114.07(11) . . ?
N11 Th1 C20 116.48(12) . . ?
N20 Th1 C20 28.19(11) . . ?
N10 Th1 C20 98.09(11) . . ?
N21 Th1 C20 51.26(11) . . ?
C11 Th1 C20 136.28(11) . . ?
O2 Th1 C10 128.56(12) . . ?
O1 Th1 C10 77.02(11) . . ?
N11 Th1 C10 51.90(12) . . ?
N20 Th1 C10 98.89(11) . . ?
N10 Th1 C10 28.06(11) . . ?
N21 Th1 C10 111.63(11) . . ?
C11 Th1 C10 27.84(11) . . ?
C20 Th1 C10 125.35(11) . . ?
O2 Th1 C21 89.09(11) . . ?
O1 Th1 C21 138.37(11) . . ?
N11 Th1 C21 98.21(12) . . ?
N20 Th1 C21 51.11(11) . . ?
N10 Th1 C21 110.61(12) . . ?
N21 Th1 C21 27.34(11) . . ?
C11 Th1 C21 125.29(12) . . ?
C20 Th1 C21 27.40(11) . . ?
C10 Th1 C21 131.16(11) . . ?
C40 O1 Th1 164.8(3) . . ?
C52 O2 Th1 169.5(3) . . ?
C27 N20 C20 125.4(4) . . ?
C27 N20 Th1 136.2(3) . . ?
C20 N20 Th1 98.3(2) . . ?
C34 N21 C21 125.5(4) . . ?
C34 N21 Th1 135.6(3) . . ?
C21 N21 Th1 98.4(2) . . ?
C29 N10 C10 125.9(4) . . ?
C29 N10 Th1 136.3(3) . . ?
C10 N10 Th1 96.9(2) . . ?
C25 C20 N20 125.1(4) . . ?
C25 C20 C21 118.6(4) . . ?
N20 C20 C21 116.0(4) . . ?
C25 C20 Th1 134.9(3) . . ?
N20 C20 Th1 53.5(2) . . ?
C21 C20 Th1 78.3(2) . . ?
C32 N11 C11 124.8(4) . . ?
C32 N11 Th1 137.3(3) . . ?
C11 N11 Th1 97.7(2) . . ?
C22 C21 N21 124.1(4) . . ?
C22 C21 C20 119.1(4) . . ?
N21 C21 C20 116.4(4) . . ?
C22 C21 Th1 138.8(3) . . ?
N21 C21 Th1 54.2(2) . . ?
C20 C21 Th1 74.3(2) . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 N11 125.7(4) . . ?
C10 C11 N11 115.3(4) . . ?
C12 C11 Th1 133.8(3) . . ?
C10 C11 Th1 77.8(2) . . ?
N11 C11 Th1 53.5(2) . . ?
C15 C10 N10 124.3(4) . . ?
C15 C10 C11 118.7(4) . . ?
N10 C10 C11 116.3(4) . . ?
C15 C10 Th1 135.4(3) . . ?
N10 C10 Th1 55.09(19) . . ?
C11 C10 Th1 74.4(2) . . ?
N20 C27 C28 121.9(4) . . ?
N20 C27 C26 121.1(4) . . ?
C28 C27 C26 116.9(4) . . ?
N21 C34 C33 121.4(4) . . ?
N21 C34 C35 123.1(4) . . ?
C33 C34 C35 115.5(4) . . ?
C44 C45 C40 117.4(4) . . ?
C44 C45 C49 122.5(4) . . ?
C40 C45 C49 120.0(4) . . ?
O1 C40 C41 119.1(4) . . ?
O1 C40 C45 118.6(4) . . ?
C41 C40 C45 122.3(4) . . ?
C27 C28 C29 129.9(4) . . ?
C27 C28 H28 115.1 . . ?
C29 C28 H28 115.1 . . ?
C56 C57 C52 118.0(5) . . ?
C56 C57 C61 122.5(4) . . ?
C52 C57 C61 119.5(4) . . ?
O2 C52 C57 119.2(4) . . ?
O2 C52 C53 118.1(4) . . ?
C57 C52 C53 122.7(4) . . ?
C32 C33 C34 129.4(4) . . ?
C32 C33 H33 115.3 . . ?
C34 C33 H33 115.3 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C29 C28 121.2(4) . . ?
N10 C29 C30 122.3(4) . . ?
C28 C29 C30 116.4(4) . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C52 C53 C54 116.7(4) . . ?
C52 C53 C58 120.0(4) . . ?
C54 C53 C58 123.1(4) . . ?
C14 C15 C10 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C43 C44 C45 121.3(5) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C43 C42 C41 121.7(4) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C42 C41 C40 117.6(4) . . ?
C42 C41 C46 123.4(4) . . ?
C40 C41 C46 119.0(4) . . ?
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 . . ?
C55 C54 C53 120.8(5) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C12 C13 C14 119.9(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N11 C32 C33 122.0(4) . . ?
N11 C32 C31 121.6(4) . . ?
C33 C32 C31 116.4(4) . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C57 C61 C62 114.3(4) . . ?
C57 C61 C63 110.8(4) . . ?
C62 C61 C63 109.8(4) . . ?
C57 C61 H61 107.2 . . ?
C62 C61 H61 107.2 . . ?
C63 C61 H61 107.2 . . ?
C45 C49 C51 114.0(4) . . ?
C45 C49 C50 111.1(4) . . ?
C51 C49 C50 110.4(4) . . ?
C45 C49 H49 107.0 . . ?
C51 C49 H49 107.0 . . ?
C50 C49 H49 107.0 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C53 C58 C60 114.0(4) . . ?
C53 C58 C59 111.4(4) . . ?
C60 C58 C59 110.6(4) . . ?
C53 C58 H58 106.8 . . ?
C60 C58 H58 106.8 . . ?
C59 C58 H58 106.8 . . ?
C55 C56 C57 120.0(5) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C41 C46 C47 114.6(4) . . ?
C41 C46 C48 110.8(4) . . ?
C47 C46 C48 110.2(4) . . ?
C41 C46 H46 106.9 . . ?
C47 C46 H46 106.9 . . ?
C48 C46 H46 106.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C55 C56 121.0(5) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_refine_diff_density_max         1.744
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1554550'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-09-14 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            'C32 H37 Cl N4 U'
_chemical_formula_weight         751.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3213(19)
_cell_length_b                   11.792(2)
_cell_length_c                   14.111(2)
_cell_angle_alpha                113.173(7)
_cell_angle_beta                 90.878(8)
_cell_angle_gamma                92.274(9)
_cell_volume                     1576.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5514
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      25.39

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    5.257
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessin,g 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21079
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5745
_reflns_number_gt                5514
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 ApexIII suite, 2016'
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_structure_solution    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_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)+(0.0105P)²+2.5411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5745
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0403
_refine_ls_wR_factor_gt          0.0398
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_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 0.67605(2) 0.36068(2) 0.71216(2) 0.01265(4) Uani 1 1 d . . . . .
Cl1 Cl 0.59909(7) 0.22864(7) 0.51420(5) 0.02161(16) Uani 1 1 d . . . . .
N10 N 0.5244(2) 0.4941(2) 0.68727(17) 0.0137(5) Uani 1 1 d . . . . .
N20 N 0.4628(2) 0.2862(2) 0.72463(17) 0.0148(5) Uani 1 1 d . . . . .
N21 N 0.6348(2) 0.3553(2) 0.87742(17) 0.0127(5) Uani 1 1 d . . . . .
N11 N 0.6994(2) 0.5679(2) 0.83929(17) 0.0136(5) Uani 1 1 d . . . . .
C10 C 0.6126(3) 0.5902(2) 0.6891(2) 0.0139(6) Uani 1 1 d . . . . .
C11 C 0.7060(3) 0.6319(3) 0.7724(2) 0.0146(6) Uani 1 1 d . . . . .
C35 C 0.6212(3) 0.3911(3) 1.0630(2) 0.0166(6) Uani 1 1 d . . . . .
H35A H 0.5549 0.3232 1.0395 0.025 Uiso 1 1 calc R U . . .
H35B H 0.5896 0.4605 1.1218 0.025 Uiso 1 1 calc R U . . .
H35C H 0.7007 0.3631 1.0839 0.025 Uiso 1 1 calc R U . . .
C29 C 0.3971(3) 0.4922(3) 0.6683(2) 0.0166(6) Uani 1 1 d . . . . .
C42 C 0.9080(3) 0.2903(3) 0.7725(2) 0.0165(6) Uani 1 1 d . . . . .
C21 C 0.5889(3) 0.2301(3) 0.8420(2) 0.0155(6) Uani 1 1 d . . . . .
C20 C 0.5003(3) 0.1915(3) 0.7553(2) 0.0162(6) Uani 1 1 d . . . . .
C27 C 0.3432(3) 0.2962(3) 0.6929(2) 0.0165(6) Uani 1 1 d . . . . .
C32 C 0.7031(2) 0.6235(3) 0.9419(2) 0.0144(6) Uani 1 1 d . . . . .
C43 C 0.9413(3) 0.4050(3) 0.7659(2) 0.0165(6) Uani 1 1 d . . . . .
C13 C 0.8045(3) 0.7696(3) 0.7009(2) 0.0204(6) Uani 1 1 d . . . . .
H13 H 0.8686 0.8318 0.7055 0.024 Uiso 1 1 calc R U . . .
C28 C 0.3134(3) 0.3946(3) 0.6661(2) 0.0170(6) Uani 1 1 d . . . . .
H28 H 0.2262 0.3954 0.6438 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6212(3) 0.6371(3) 0.6120(2) 0.0182(6) Uani 1 1 d . . . . .
H15 H 0.5616 0.6066 0.5545 0.022 Uiso 1 1 calc R U . . .
C25 C 0.4683(3) 0.0648(3) 0.7019(2) 0.0206(6) Uani 1 1 d . . . . .
H25 H 0.4157 0.0374 0.6405 0.025 Uiso 1 1 calc R U . . .
C40 C 0.8950(3) 0.2617(3) 0.6022(2) 0.0209(7) Uani 1 1 d . . . . .
C33 C 0.6878(3) 0.5576(2) 1.0052(2) 0.0147(6) Uani 1 1 d . . . . .
H33 H 0.7054 0.6035 1.0767 0.018 Uiso 1 1 calc R U . . .
C14 C 0.7151(3) 0.7271(3) 0.6186(2) 0.0206(6) Uani 1 1 d . . . . .
H14 H 0.7185 0.7596 0.5668 0.025 Uiso 1 1 calc R U . . .
C41 C 0.8776(3) 0.2021(3) 0.6714(2) 0.0206(6) Uani 1 1 d . . . . .
C34 C 0.6496(2) 0.4321(3) 0.9763(2) 0.0132(6) Uani 1 1 d . . . . .
C44 C 0.9319(3) 0.3868(3) 0.6600(2) 0.0196(6) Uani 1 1 d . . . . .
C12 C 0.8014(3) 0.7222(3) 0.7764(2) 0.0182(6) Uani 1 1 d . . . . .
H12 H 0.8643 0.7511 0.8316 0.022 Uiso 1 1 calc R U . . .
C49 C 0.9649(3) 0.4794(3) 0.6141(3) 0.0288(8) Uani 1 1 d . . . . .
H49A H 1.0343 0.4491 0.5651 0.043 Uiso 1 1 calc R U . . .
H49B H 0.9939 0.5583 0.6691 0.043 Uiso 1 1 calc R U . . .
H49C H 0.8879 0.4913 0.5782 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7164(3) 0.7627(3) 0.9955(2) 0.0206(6) Uani 1 1 d . . . . .
H31A H 0.8084 0.7896 1.0029 0.031 Uiso 1 1 calc R U . . .
H31B H 0.6791 0.7888 1.0639 0.031 Uiso 1 1 calc R U . . .
H31C H 0.6703 0.7998 0.9546 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2321(3) 0.2074(3) 0.6908(2) 0.0225(7) Uani 1 1 d . . . . .
H26A H 0.2302 0.1352 0.6251 0.034 Uiso 1 1 calc R U . . .
H26B H 0.1501 0.2486 0.6979 0.034 Uiso 1 1 calc R U . . .
H26C H 0.2441 0.1809 0.7479 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6322(3) 0.1419(3) 0.8772(2) 0.0185(6) Uani 1 1 d . . . . .
H22 H 0.6894 0.1669 0.9360 0.022 Uiso 1 1 calc R U . . .
C30 C 0.3363(3) 0.6001(3) 0.6550(3) 0.0237(7) Uani 1 1 d . . . . .
H30A H 0.3831 0.6772 0.6995 0.036 Uiso 1 1 calc R U . . .
H30B H 0.2452 0.6027 0.6741 0.036 Uiso 1 1 calc R U . . .
H30C H 0.3412 0.5901 0.5829 0.036 Uiso 1 1 calc R U . . .
C48 C 0.9978(3) 0.5164(3) 0.8541(2) 0.0248(7) Uani 1 1 d . . . . .
H48A H 0.9435 0.5341 0.9141 0.037 Uiso 1 1 calc R U . . .
H48B H 1.0011 0.5875 0.8344 0.037 Uiso 1 1 calc R U . . .
H48C H 1.0857 0.5006 0.8713 0.037 Uiso 1 1 calc R U . . .
C47 C 0.9285(3) 0.2655(3) 0.8680(2) 0.0252(7) Uani 1 1 d . . . . .
H47A H 0.8918 0.1829 0.8563 0.038 Uiso 1 1 calc R U . . .
H47B H 0.8855 0.3273 0.9257 0.038 Uiso 1 1 calc R U . . .
H47C H 1.0216 0.2700 0.8845 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5129(3) -0.0203(3) 0.7383(2) 0.0244(7) Uani 1 1 d . . . . .
H24 H 0.4890 -0.1055 0.7026 0.029 Uiso 1 1 calc R U . . .
C45 C 0.8990(3) 0.2006(3) 0.4862(2) 0.0339(8) Uani 1 1 d . . . . .
H45A H 0.8622 0.2545 0.4559 0.051 Uiso 1 1 calc R U . . .
H45B H 0.8483 0.1217 0.4616 0.051 Uiso 1 1 calc R U . . .
H45C H 0.9891 0.1858 0.4657 0.051 Uiso 1 1 calc R U . . .
C46 C 0.8412(3) 0.0669(3) 0.6405(3) 0.0323(8) Uani 1 1 d . . . . .
H46A H 0.9184 0.0187 0.6176 0.048 Uiso 1 1 calc R U . . .
H46B H 0.7757 0.0402 0.5841 0.048 Uiso 1 1 calc R U . . .
H46C H 0.8060 0.0538 0.6997 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5923(3) 0.0182(3) 0.8268(2) 0.0228(7) Uani 1 1 d . . . . .
H23 H 0.6195 -0.0402 0.8529 0.027 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 N20 2.372(2) . ?
U1 N10 2.380(2) . ?
U1 N11 2.395(2) . ?
U1 N21 2.402(2) . ?
U1 Cl1 2.6962(8) . ?
U1 C41 2.766(3) . ?
U1 C40 2.787(3) . ?
U1 C44 2.790(3) . ?
U1 C42 2.792(3) . ?
U1 C43 2.802(3) . ?
U1 C20 2.888(3) . ?
U1 C10 2.948(3) . ?
N10 C29 1.334(3) . ?
N10 C10 1.417(4) . ?
N20 C27 1.332(3) . ?
N20 C20 1.411(4) . ?
N21 C34 1.333(3) . ?
N21 C21 1.418(4) . ?
N11 C32 1.333(4) . ?
N11 C11 1.422(4) . ?
C10 C15 1.404(4) . ?
C10 C11 1.423(4) . ?
C11 C12 1.405(4) . ?
C35 C34 1.510(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 C28 1.402(4) . ?
C29 C30 1.514(4) . ?
C42 C41 1.418(4) . ?
C42 C43 1.421(4) . ?
C42 C47 1.502(4) . ?
C21 C22 1.403(4) . ?
C21 C20 1.426(4) . ?
C20 C25 1.406(4) . ?
C27 C28 1.398(4) . ?
C27 C26 1.514(4) . ?
C32 C33 1.402(4) . ?
C32 C31 1.512(4) . ?
C43 C44 1.425(4) . ?
C43 C48 1.498(4) . ?
C13 C12 1.385(4) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C28 H28 0.9500 . ?
C15 C14 1.383(4) . ?
C15 H15 0.9500 . ?
C25 C24 1.385(4) . ?
C25 H25 0.9500 . ?
C40 C44 1.409(4) . ?
C40 C41 1.419(4) . ?
C40 C45 1.509(4) . ?
C33 C34 1.410(4) . ?
C33 H33 0.9500 . ?
C14 H14 0.9500 . ?
C41 C46 1.508(4) . ?
C44 C49 1.504(4) . ?
C12 H12 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C24 C23 1.389(4) . ?
C24 H24 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C23 H23 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
N20 U1 N10 70.91(8) . . ?
N20 U1 N11 106.66(8) . . ?
N10 U1 N11 66.80(8) . . ?
N20 U1 N21 66.48(8) . . ?
N10 U1 N21 106.55(7) . . ?
N11 U1 N21 72.04(8) . . ?
N20 U1 Cl1 76.34(6) . . ?
N10 U1 Cl1 79.49(6) . . ?
N11 U1 Cl1 142.13(6) . . ?
N21 U1 Cl1 137.01(6) . . ?
N20 U1 C41 119.40(9) . . ?
N10 U1 C41 159.02(8) . . ?
N11 U1 C41 121.54(8) . . ?
N21 U1 C41 94.43(8) . . ?
Cl1 U1 C41 85.31(6) . . ?
N20 U1 C40 136.04(9) . . ?
N10 U1 C40 130.05(8) . . ?
N11 U1 C40 117.07(9) . . ?
N21 U1 C40 122.33(8) . . ?
Cl1 U1 C40 72.16(6) . . ?
C41 U1 C40 29.61(9) . . ?
N20 U1 C44 165.29(8) . . ?
N10 U1 C44 117.26(8) . . ?
N11 U1 C44 88.02(8) . . ?
N21 U1 C44 119.01(8) . . ?
Cl1 U1 C44 92.72(7) . . ?
C41 U1 C44 48.79(9) . . ?
C40 U1 C44 29.27(9) . . ?
N20 U1 C42 127.22(8) . . ?
N10 U1 C42 158.02(8) . . ?
N11 U1 C42 93.85(8) . . ?
N21 U1 C42 75.21(8) . . ?
Cl1 U1 C42 114.69(6) . . ?
C41 U1 C42 29.55(8) . . ?
C40 U1 C42 48.51(8) . . ?
C44 U1 C42 48.65(8) . . ?
N20 U1 C43 153.82(8) . . ?
N10 U1 C43 129.39(8) . . ?
N11 U1 C43 73.99(8) . . ?
N21 U1 C43 89.73(8) . . ?
Cl1 U1 C43 119.81(6) . . ?
C41 U1 C43 48.70(9) . . ?
C40 U1 C43 48.39(9) . . ?
C44 U1 C43 29.53(8) . . ?
C42 U1 C43 29.42(8) . . ?
N20 U1 C20 29.07(8) . . ?
N10 U1 C20 99.82(8) . . ?
N11 U1 C20 117.13(8) . . ?
N21 U1 C20 52.81(8) . . ?
Cl1 U1 C20 84.23(6) . . ?
C41 U1 C20 92.88(8) . . ?
C40 U1 C20 116.75(9) . . ?
C44 U1 C20 141.64(8) . . ?
C42 U1 C20 98.36(8) . . ?
C43 U1 C20 126.61(8) . . ?
N20 U1 C10 98.96(8) . . ?
N10 U1 C10 28.37(8) . . ?
N11 U1 C10 52.16(8) . . ?
N21 U1 C10 115.76(7) . . ?
Cl1 U1 C10 89.98(6) . . ?
C41 U1 C10 138.75(8) . . ?
C40 U1 C10 110.73(8) . . ?
C44 U1 C10 90.71(8) . . ?
C42 U1 C10 130.65(8) . . ?
C43 U1 C10 101.34(8) . . ?
C20 U1 C10 127.42(7) . . ?
C29 N10 C10 123.5(2) . . ?
C29 N10 U1 137.63(19) . . ?
C10 N10 U1 98.68(15) . . ?
C27 N20 C20 124.5(2) . . ?
C27 N20 U1 137.42(19) . . ?
C20 N20 U1 96.18(16) . . ?
C34 N21 C21 124.9(2) . . ?
C34 N21 U1 137.35(19) . . ?
C21 N21 U1 97.72(16) . . ?
C32 N11 C11 124.0(2) . . ?
C32 N11 U1 137.07(19) . . ?
C11 N11 U1 98.93(16) . . ?
C15 C10 N10 125.3(3) . . ?
C15 C10 C11 119.2(3) . . ?
N10 C10 C11 115.2(2) . . ?
C15 C10 U1 136.81(18) . . ?
N10 C10 U1 52.95(12) . . ?
C11 C10 U1 76.94(15) . . ?
C12 C11 N11 126.1(2) . . ?
C12 C11 C10 118.6(3) . . ?
N11 C11 C10 115.1(2) . . ?
C12 C11 U1 139.66(18) . . ?
N11 C11 U1 52.83(13) . . ?
C10 C11 U1 75.23(16) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C29 C28 121.7(3) . . ?
N10 C29 C30 120.9(3) . . ?
C28 C29 C30 117.3(2) . . ?
C41 C42 C43 108.0(3) . . ?
C41 C42 C47 127.0(3) . . ?
C43 C42 C47 123.9(3) . . ?
C41 C42 U1 74.23(15) . . ?
C43 C42 U1 75.69(15) . . ?
C47 C42 U1 125.22(18) . . ?
C22 C21 N21 126.2(3) . . ?
C22 C21 C20 119.0(3) . . ?
N21 C21 C20 114.5(2) . . ?
C22 C21 U1 139.53(19) . . ?
N21 C21 U1 53.82(13) . . ?
C20 C21 U1 73.50(16) . . ?
C25 C20 N20 125.5(3) . . ?
C25 C20 C21 119.0(3) . . ?
N20 C20 C21 115.1(2) . . ?
C25 C20 U1 132.41(19) . . ?
N20 C20 U1 54.75(13) . . ?
C21 C20 U1 78.23(17) . . ?
N20 C27 C28 121.0(3) . . ?
N20 C27 C26 122.0(3) . . ?
C28 C27 C26 116.9(2) . . ?
N11 C32 C33 122.3(3) . . ?
N11 C32 C31 121.0(3) . . ?
C33 C32 C31 116.7(2) . . ?
C42 C43 C44 107.8(3) . . ?
C42 C43 C48 124.1(3) . . ?
C44 C43 C48 127.3(3) . . ?
C42 C43 U1 74.89(16) . . ?
C44 C43 U1 74.76(16) . . ?
C48 C43 U1 124.29(18) . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C27 C28 C29 127.6(3) . . ?
C27 C28 H28 116.2 . . ?
C29 C28 H28 116.2 . . ?
C14 C15 C10 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C44 C40 C41 108.5(3) . . ?
C44 C40 C45 123.8(3) . . ?
C41 C40 C45 126.8(3) . . ?
C44 C40 U1 75.49(15) . . ?
C41 C40 U1 74.39(16) . . ?
C45 C40 U1 124.91(19) . . ?
C32 C33 C34 128.4(3) . . ?
C32 C33 H33 115.8 . . ?
C34 C33 H33 115.8 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C42 C41 C40 107.8(3) . . ?
C42 C41 C46 126.8(3) . . ?
C40 C41 C46 125.3(3) . . ?
C42 C41 U1 76.23(15) . . ?
C40 C41 U1 76.00(15) . . ?
C46 C41 U1 116.85(19) . . ?
N21 C34 C33 121.4(2) . . ?
N21 C34 C35 122.1(3) . . ?
C33 C34 C35 116.5(2) . . ?
C40 C44 C43 107.9(3) . . ?
C40 C44 C49 124.5(3) . . ?
C43 C44 C49 127.4(3) . . ?
C40 C44 U1 75.24(16) . . ?
C43 C44 U1 75.72(16) . . ?
C49 C44 U1 118.75(18) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?

_refine_diff_density_max         1.213
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1554551'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-09-14 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            'C36 H48 N4 Si Th'
_chemical_formula_weight         796.91

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   10.4299(3)
_cell_length_b                   11.9194(4)
_cell_length_c                   15.9610(5)
_cell_angle_alpha                111.716(2)
_cell_angle_beta                 96.787(2)
_cell_angle_gamma                94.947(2)
_cell_volume                     1812.24(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7419
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.175
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66817
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.392
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8328
_reflns_number_gt                7419
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 ApexIII suite, 2016'
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_structure_solution    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_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)+(0.0325P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8328
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.25609(2) 0.34606(2) 0.73347(2) 0.01262(5) Uani 1 1 d . . . . .
Si1 Si 0.31915(10) 0.27912(9) 0.48146(7) 0.0192(2) Uani 1 1 d . . . . .
N10 N 0.4192(3) 0.2064(3) 0.72803(19) 0.0154(6) Uani 1 1 d . . . . .
N20 N 0.4761(3) 0.4497(3) 0.74582(18) 0.0138(6) Uani 1 1 d . . . . .
N21 N 0.3433(3) 0.5170(2) 0.88448(18) 0.0136(6) Uani 1 1 d . . . . .
N11 N 0.2685(3) 0.2658(3) 0.85375(19) 0.0142(6) Uani 1 1 d . . . . .
C27 C 0.5941(3) 0.4184(3) 0.7315(2) 0.0169(8) Uani 1 1 d . . . . .
C28 C 0.6219(3) 0.3003(3) 0.7138(2) 0.0174(8) Uani 1 1 d . . . . .
H28 H 0.7058 0.2853 0.6985 0.021 Uiso 1 1 calc R U . . .
C29 C 0.5423(3) 0.2009(3) 0.7156(2) 0.0179(8) Uani 1 1 d . . . . .
C11 C 0.2537(3) 0.1395(3) 0.7975(2) 0.0181(8) Uani 1 1 d . . . . .
C41 C 0.0431(3) 0.4759(3) 0.7160(2) 0.0160(8) Uani 1 1 d . . . . .
C43 C -0.0036(3) 0.3338(3) 0.7766(2) 0.0173(8) Uani 1 1 d . . . . .
C32 C 0.2847(3) 0.3098(3) 0.9450(2) 0.0177(8) Uani 1 1 d . . . . .
C22 C 0.3516(3) 0.7276(3) 0.8860(2) 0.0184(8) Uani 1 1 d . . . . .
H22 H 0.3039 0.7525 0.9354 0.022 Uiso 1 1 calc R U . . .
C20 C 0.4523(3) 0.5731(3) 0.7787(2) 0.0152(8) Uani 1 1 d . . . . .
C44 C -0.0193(3) 0.2725(3) 0.6798(2) 0.0186(8) Uani 1 1 d . . . . .
C42 C 0.0352(3) 0.4583(3) 0.7981(2) 0.0168(8) Uani 1 1 d . . . . .
C10 C 0.3343(3) 0.1093(3) 0.7290(2) 0.0177(8) Uani 1 1 d . . . . .
C33 C 0.3117(3) 0.4353(3) 0.9982(2) 0.0167(8) Uani 1 1 d . . . . .
H33 H 0.3056 0.4580 1.0611 0.020 Uiso 1 1 calc R U . . .
C21 C 0.3832(3) 0.6089(3) 0.8542(2) 0.0147(8) Uani 1 1 d . . . . .
C40 C 0.0071(3) 0.3608(3) 0.6427(2) 0.0180(8) Uani 1 1 d . . . . .
C24 C 0.4542(4) 0.7726(3) 0.7732(3) 0.0242(9) Uani 1 1 d . . . . .
H24 H 0.4790 0.8287 0.7466 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3139(4) -0.0104(3) 0.6628(3) 0.0222(9) Uani 1 1 d . . . . .
H15 H 0.3635 -0.0315 0.6143 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3464(3) 0.5318(3) 0.9715(2) 0.0151(8) Uani 1 1 d . . . . .
C35 C 0.3941(4) 0.6543(3) 1.0492(2) 0.0204(8) Uani 1 1 d . . . . .
H35A H 0.4538 0.7035 1.0290 0.031 Uiso 1 1 calc R U . . .
H35B H 0.4398 0.6414 1.1015 0.031 Uiso 1 1 calc R U . . .
H35C H 0.3194 0.6969 1.0672 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3875(4) 0.8092(3) 0.8478(3) 0.0239(9) Uani 1 1 d . . . . .
H23 H 0.3671 0.8901 0.8719 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1602(3) 0.0500(3) 0.7998(3) 0.0233(9) Uani 1 1 d . . . . .
H12 H 0.1053 0.0703 0.8452 0.028 Uiso 1 1 calc R U . . .
C1 C 0.2508(4) 0.2213(3) 0.5605(2) 0.0197(8) Uani 1 1 d . . . . .
H1A H 0.2928 0.1486 0.5567 0.024 Uiso 1 1 calc R U . . .
H1B H 0.1577 0.1910 0.5341 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4946(4) 0.2564(4) 0.4815(3) 0.0260(9) Uani 1 1 d . . . . .
H2A H 0.5305 0.2876 0.4390 0.039 Uiso 1 1 calc R U . . .
H2B H 0.5438 0.3004 0.5432 0.039 Uiso 1 1 calc R U . . .
H2C H 0.5014 0.1692 0.4623 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3119(4) 0.4466(3) 0.5101(3) 0.0297(10) Uani 1 1 d . . . . .
H4A H 0.3500 0.4713 0.4652 0.045 Uiso 1 1 calc R U . . .
H4B H 0.2209 0.4614 0.5086 0.045 Uiso 1 1 calc R U . . .
H4C H 0.3612 0.4941 0.5713 0.045 Uiso 1 1 calc R U . . .
C31 C 0.2835(4) 0.2255(4) 0.9959(3) 0.0256(9) Uani 1 1 d . . . . .
H31A H 0.1934 0.2009 1.0006 0.038 Uiso 1 1 calc R U . . .
H31B H 0.3341 0.2679 1.0574 0.038 Uiso 1 1 calc R U . . .
H31C H 0.3222 0.1531 0.9629 0.038 Uiso 1 1 calc R U . . .
C46 C 0.0678(4) 0.5959(3) 0.7049(3) 0.0257(9) Uani 1 1 d . . . . .
H46A H 0.1170 0.5857 0.6546 0.039 Uiso 1 1 calc R U . . .
H46B H 0.1180 0.6572 0.7616 0.039 Uiso 1 1 calc R U . . .
H46C H -0.0157 0.6226 0.6914 0.039 Uiso 1 1 calc R U . . .
C47 C 0.0432(4) 0.5572(3) 0.8915(2) 0.0243(9) Uani 1 1 d . . . . .
H47A H -0.0449 0.5741 0.9028 0.037 Uiso 1 1 calc R U . . .
H47B H 0.0952 0.6315 0.8944 0.037 Uiso 1 1 calc R U . . .
H47C H 0.0844 0.5304 0.9379 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2315(4) 0.2017(3) 0.3606(2) 0.0248(9) Uani 1 1 d . . . . .
H3A H 0.2720 0.2362 0.3215 0.037 Uiso 1 1 calc R U . . .
H3B H 0.2368 0.1141 0.3390 0.037 Uiso 1 1 calc R U . . .
H3C H 0.1397 0.2145 0.3584 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4837(3) 0.6562(3) 0.7385(2) 0.0192(8) Uani 1 1 d . . . . .
H25 H 0.5262 0.6313 0.6864 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1473(4) -0.0683(3) 0.7361(3) 0.0257(9) Uani 1 1 d . . . . .
H13 H 0.0864 -0.1299 0.7394 0.031 Uiso 1 1 calc R U . . .
C48 C -0.0420(4) 0.2814(4) 0.8443(3) 0.0261(9) Uani 1 1 d . . . . .
H48A H 0.0252 0.3118 0.8989 0.039 Uiso 1 1 calc R U . . .
H48B H -0.0508 0.1922 0.8165 0.039 Uiso 1 1 calc R U . . .
H48C H -0.1255 0.3063 0.8614 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7081(3) 0.5111(3) 0.7382(2) 0.0202(8) Uani 1 1 d . . . . .
H26A H 0.7015 0.5260 0.6816 0.030 Uiso 1 1 calc R U . . .
H26B H 0.7900 0.4796 0.7477 0.030 Uiso 1 1 calc R U . . .
H26C H 0.7064 0.5876 0.7899 0.030 Uiso 1 1 calc R U . . .
C49 C -0.0654(4) 0.1385(3) 0.6261(3) 0.0275(10) Uani 1 1 d . . . . .
H49A H -0.1584 0.1265 0.6016 0.041 Uiso 1 1 calc R U . . .
H49B H -0.0516 0.0937 0.6663 0.041 Uiso 1 1 calc R U . . .
H49C H -0.0161 0.1081 0.5756 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2230(4) -0.0967(3) 0.6677(3) 0.0265(10) Uani 1 1 d . . . . .
H14 H 0.2118 -0.1777 0.6233 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6057(4) 0.0887(3) 0.7092(3) 0.0287(10) Uani 1 1 d . . . . .
H30A H 0.5627 0.0467 0.7430 0.043 Uiso 1 1 calc R U . . .
H30B H 0.6983 0.1133 0.7355 0.043 Uiso 1 1 calc R U . . .
H30C H 0.5969 0.0337 0.6449 0.043 Uiso 1 1 calc R U . . .
C45 C -0.0235(4) 0.3409(4) 0.5436(3) 0.0286(10) Uani 1 1 d . . . . .
H45A H -0.0107 0.2578 0.5059 0.043 Uiso 1 1 calc R U . . .
H45B H 0.0346 0.3997 0.5309 0.043 Uiso 1 1 calc R U . . .
H45C H -0.1143 0.3521 0.5292 0.043 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
Th1 N11 2.437(3) . ?
Th1 N20 2.461(3) . ?
Th1 N10 2.468(3) . ?
Th1 N21 2.513(3) . ?
Th1 C1 2.598(3) . ?
Th1 C41 2.859(3) . ?
Th1 C44 2.860(3) . ?
Th1 C42 2.870(3) . ?
Th1 C40 2.872(3) . ?
Th1 C43 2.877(3) . ?
Th1 C10 2.983(4) . ?
Th1 C11 2.994(4) . ?
Si1 C1 1.830(4) . ?
Si1 C2 1.873(4) . ?
Si1 C3 1.878(4) . ?
Si1 C4 1.886(4) . ?
N10 C29 1.326(4) . ?
N10 C10 1.401(4) . ?
N20 C27 1.338(4) . ?
N20 C20 1.422(4) . ?
N21 C34 1.330(4) . ?
N21 C21 1.403(4) . ?
N11 C32 1.336(4) . ?
N11 C11 1.422(4) . ?
C27 C28 1.393(5) . ?
C27 C26 1.517(5) . ?
C28 C29 1.397(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.518(5) . ?
C11 C12 1.397(5) . ?
C11 C10 1.418(5) . ?
C41 C42 1.413(5) . ?
C41 C40 1.418(5) . ?
C41 C46 1.508(5) . ?
C43 C42 1.404(5) . ?
C43 C44 1.425(5) . ?
C43 C48 1.509(5) . ?
C32 C33 1.404(5) . ?
C32 C31 1.508(5) . ?
C22 C23 1.374(5) . ?
C22 C21 1.398(5) . ?
C22 H22 0.9500 . ?
C20 C25 1.401(5) . ?
C20 C21 1.425(5) . ?
C44 C40 1.409(5) . ?
C44 C49 1.508(5) . ?
C42 C47 1.507(5) . ?
C10 C15 1.406(5) . ?
C33 C34 1.401(5) . ?
C33 H33 0.9500 . ?
C40 C45 1.500(5) . ?
C24 C25 1.368(5) . ?
C24 C23 1.398(6) . ?
C24 H24 0.9500 . ?
C15 C14 1.369(5) . ?
C15 H15 0.9500 . ?
C34 C35 1.518(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 H23 0.9500 . ?
C12 C13 1.383(5) . ?
C12 H12 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C14 H14 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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
N11 Th1 N20 106.10(9) . . ?
N11 Th1 N10 64.68(9) . . ?
N20 Th1 N10 69.53(9) . . ?
N11 Th1 N21 70.85(9) . . ?
N20 Th1 N21 64.58(9) . . ?
N10 Th1 N21 100.67(9) . . ?
N11 Th1 C1 126.18(11) . . ?
N20 Th1 C1 90.80(10) . . ?
N10 Th1 C1 75.20(10) . . ?
N21 Th1 C1 154.42(11) . . ?
N11 Th1 C41 117.28(10) . . ?
N20 Th1 C41 116.76(10) . . ?
N10 Th1 C41 170.90(9) . . ?
N21 Th1 C41 88.22(9) . . ?
C1 Th1 C41 97.62(11) . . ?
N11 Th1 C44 93.43(10) . . ?
N20 Th1 C44 159.90(11) . . ?
N10 Th1 C44 125.00(10) . . ?
N21 Th1 C44 119.61(9) . . ?
C1 Th1 C44 81.13(11) . . ?
C41 Th1 C44 47.19(10) . . ?
N11 Th1 C42 89.01(10) . . ?
N20 Th1 C42 126.94(10) . . ?
N10 Th1 C42 153.12(10) . . ?
N21 Th1 C42 73.95(9) . . ?
C1 Th1 C42 120.75(10) . . ?
C41 Th1 C42 28.55(10) . . ?
C44 Th1 C42 47.05(10) . . ?
N11 Th1 C40 120.25(10) . . ?
N20 Th1 C40 131.49(10) . . ?
N10 Th1 C40 142.26(9) . . ?
N21 Th1 C40 116.51(9) . . ?
C1 Th1 C40 73.85(11) . . ?
C41 Th1 C40 28.65(10) . . ?
C44 Th1 C40 28.46(10) . . ?
C42 Th1 C40 46.93(10) . . ?
N11 Th1 C43 74.78(10) . . ?
N20 Th1 C43 154.12(10) . . ?
N10 Th1 C43 129.75(10) . . ?
N21 Th1 C43 92.42(9) . . ?
C1 Th1 C43 109.79(11) . . ?
C41 Th1 C43 46.95(10) . . ?
C44 Th1 C43 28.76(10) . . ?
C42 Th1 C43 28.28(10) . . ?
C40 Th1 C43 46.93(10) . . ?
N11 Th1 C10 51.12(10) . . ?
N20 Th1 C10 97.18(9) . . ?
N10 Th1 C10 27.79(9) . . ?
N21 Th1 C10 111.58(9) . . ?
C1 Th1 C10 76.69(11) . . ?
C41 Th1 C10 145.79(10) . . ?
C44 Th1 C10 98.79(10) . . ?
C42 Th1 C10 129.04(10) . . ?
C40 Th1 C10 122.05(10) . . ?
C43 Th1 C10 102.60(10) . . ?
N11 Th1 C11 28.03(9) . . ?
N20 Th1 C11 113.78(9) . . ?
N10 Th1 C11 50.80(10) . . ?
N21 Th1 C11 98.06(9) . . ?
C1 Th1 C11 98.34(11) . . ?
C41 Th1 C11 126.41(10) . . ?
C44 Th1 C11 85.72(10) . . ?
C42 Th1 C11 103.14(10) . . ?
C40 Th1 C11 113.85(10) . . ?
C43 Th1 C11 79.53(10) . . ?
C10 Th1 C11 27.45(10) . . ?
C1 Si1 C2 109.99(18) . . ?
C1 Si1 C3 113.00(17) . . ?
C2 Si1 C3 107.83(17) . . ?
C1 Si1 C4 113.83(18) . . ?
C2 Si1 C4 107.27(18) . . ?
C3 Si1 C4 104.54(18) . . ?
C29 N10 C10 124.4(3) . . ?
C29 N10 Th1 138.0(2) . . ?
C10 N10 Th1 97.0(2) . . ?
C27 N20 C20 122.6(3) . . ?
C27 N20 Th1 137.5(2) . . ?
C20 N20 Th1 99.92(19) . . ?
C34 N21 C21 125.1(3) . . ?
C34 N21 Th1 134.8(2) . . ?
C21 N21 Th1 99.93(19) . . ?
C32 N11 C11 124.0(3) . . ?
C32 N11 Th1 137.6(2) . . ?
C11 N11 Th1 98.3(2) . . ?
N20 C27 C28 122.3(3) . . ?
N20 C27 C26 121.9(3) . . ?
C28 C27 C26 115.8(3) . . ?
C27 C28 C29 128.4(3) . . ?
C27 C28 H28 115.8 . . ?
C29 C28 H28 115.8 . . ?
N10 C29 C28 121.9(3) . . ?
N10 C29 C30 121.0(3) . . ?
C28 C29 C30 117.0(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 N11 125.2(3) . . ?
C10 C11 N11 114.6(3) . . ?
C12 C11 Th1 136.5(2) . . ?
C10 C11 Th1 75.8(2) . . ?
N11 C11 Th1 53.65(17) . . ?
C42 C41 C40 107.7(3) . . ?
C42 C41 C46 127.1(3) . . ?
C40 C41 C46 124.7(3) . . ?
C42 C41 Th1 76.1(2) . . ?
C40 C41 Th1 76.2(2) . . ?
C46 C41 Th1 119.8(2) . . ?
C42 C43 C44 107.9(3) . . ?
C42 C43 C48 124.3(3) . . ?
C44 C43 C48 127.1(3) . . ?
C42 C43 Th1 75.58(19) . . ?
C44 C43 Th1 74.98(19) . . ?
C48 C43 Th1 123.0(2) . . ?
N11 C32 C33 122.2(3) . . ?
N11 C32 C31 121.1(3) . . ?
C33 C32 C31 116.7(3) . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C25 C20 N20 124.7(3) . . ?
C25 C20 C21 119.3(3) . . ?
N20 C20 C21 115.8(3) . . ?
C25 C20 Th1 137.4(2) . . ?
N20 C20 Th1 52.71(15) . . ?
C21 C20 Th1 77.9(2) . . ?
C40 C44 C43 107.8(3) . . ?
C40 C44 C49 125.9(3) . . ?
C43 C44 C49 126.2(4) . . ?
C40 C44 Th1 76.25(19) . . ?
C43 C44 Th1 76.26(18) . . ?
C49 C44 Th1 117.0(2) . . ?
C43 C42 C41 108.5(3) . . ?
C43 C42 C47 124.6(3) . . ?
C41 C42 C47 126.1(3) . . ?
C43 C42 Th1 76.1(2) . . ?
C41 C42 Th1 75.3(2) . . ?
C47 C42 Th1 123.0(2) . . ?
N10 C10 C15 125.3(3) . . ?
N10 C10 C11 116.0(3) . . ?
C15 C10 C11 118.4(3) . . ?
N10 C10 Th1 55.21(17) . . ?
C15 C10 Th1 134.4(2) . . ?
C11 C10 Th1 76.7(2) . . ?
C34 C33 C32 129.1(3) . . ?
C34 C33 H33 115.5 . . ?
C32 C33 H33 115.5 . . ?
C22 C21 N21 125.9(3) . . ?
C22 C21 C20 117.9(3) . . ?
N21 C21 C20 115.9(3) . . ?
C22 C21 Th1 139.9(2) . . ?
N21 C21 Th1 53.44(16) . . ?
C20 C21 Th1 75.17(19) . . ?
C44 C40 C41 108.1(3) . . ?
C44 C40 C45 125.5(3) . . ?
C41 C40 C45 125.3(4) . . ?
C44 C40 Th1 75.29(19) . . ?
C41 C40 Th1 75.16(19) . . ?
C45 C40 Th1 124.9(2) . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C14 C15 C10 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
N21 C34 C33 122.7(3) . . ?
N21 C34 C35 121.9(3) . . ?
C33 C34 C35 115.4(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
Si1 C1 Th1 125.30(18) . . ?
Si1 C1 H1A 106.0 . . ?
Th1 C1 H1A 106.0 . . ?
Si1 C1 H1B 106.0 . . ?
Th1 C1 H1B 106.0 . . ?
H1A C1 H1B 106.3 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C24 C25 C20 120.9(4) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_refine_diff_density_max         2.589
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.147



####################################################################### 
# 
# 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_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1554549'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-09-14 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            'C39 H55 N4 Si U'
_chemical_formula_weight         845.99

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3468(7)
_cell_length_b                   11.7713(9)
_cell_length_c                   15.4024(11)
_cell_angle_alpha                74.430(3)
_cell_angle_beta                 81.235(3)
_cell_angle_gamma                87.926(3)
_cell_volume                     1786.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5249
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             846
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.611
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20197
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.796
_diffrn_reflns_theta_max         25.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6575
_reflns_number_gt                5249
_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 ApexIII suite, 2016'
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_structure_solution    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_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)+(0.1089P)²+6.4188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6575
_refine_ls_number_parameters     419
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1732
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.25424(4) 0.40528(4) 0.25766(3) 0.01543(16) Uani 1 1 d . . . . .
N21 N 0.3326(8) 0.3778(8) 0.1085(6) 0.017(2) Uani 1 1 d . . . . .
N20 N 0.4667(8) 0.3161(8) 0.2463(6) 0.0157(19) Uani 1 1 d . . . . .
N10 N 0.4138(8) 0.5335(8) 0.2831(6) 0.019(2) Uani 1 1 d . . . . .
N11 N 0.2769(8) 0.5957(8) 0.1483(6) 0.019(2) Uani 1 1 d . . . . .
C48 C -0.0239(11) 0.5823(10) 0.1426(8) 0.024(3) Uani 1 1 d . U . . .
H48A H -0.1084 0.5748 0.1233 0.036 Uiso 1 1 calc R U . . .
H48B H 0.0453 0.5945 0.0898 0.036 Uiso 1 1 calc R U . . .
H48C H -0.0261 0.6497 0.1687 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4350(9) 0.2229(10) 0.2103(7) 0.017(2) Uani 1 1 d . . . . .
C21 C 0.3654(9) 0.2565(10) 0.1340(8) 0.020(2) Uani 1 1 d . . . . .
C33 C 0.3176(10) 0.5642(10) -0.0002(7) 0.020(2) Uani 1 1 d . . . . .
H33 H 0.3166 0.6015 -0.0630 0.024 Uiso 1 1 calc R U . . .
C41 C 0.0310(10) 0.2728(10) 0.2690(8) 0.021(2) Uani 1 1 d . U . . .
C32 C 0.2946(10) 0.6371(9) 0.0591(7) 0.019(2) Uani 1 1 d . . . . .
C44 C -0.0101(10) 0.4467(10) 0.3083(8) 0.019(2) Uani 1 1 d . . . . .
C34 C 0.3422(9) 0.4404(10) 0.0230(8) 0.020(2) Uani 1 1 d . . . . .
C1 C 0.2640(10) 0.3231(11) 0.4229(8) 0.026(3) Uani 1 1 d . . . . .
H1A H 0.3327 0.3716 0.4340 0.032 Uiso 1 1 calc R U . . .
H1B H 0.1808 0.3499 0.4521 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3855(11) 0.3899(10) -0.0570(8) 0.023(3) Uani 1 1 d . . . . .
H35A H 0.4340 0.3168 -0.0369 0.035 Uiso 1 1 calc R U . . .
H35B H 0.4421 0.4470 -0.1043 0.035 Uiso 1 1 calc R U . . .
H35C H 0.3086 0.3731 -0.0817 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3264(10) 0.1691(10) 0.0983(8) 0.023(3) Uani 1 1 d . . . . .
H22 H 0.2779 0.1901 0.0487 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5840(10) 0.3279(11) 0.2689(7) 0.021(3) Uani 1 1 d . . . . .
C10 C 0.3316(10) 0.6309(10) 0.2838(8) 0.023(3) Uani 1 1 d . . . . .
C45 C -0.0369(11) 0.2594(10) 0.4419(8) 0.027(3) Uani 1 1 d . . . . .
H45A H -0.1326 0.2558 0.4553 0.040 Uiso 1 1 calc R U . . .
H45B H -0.0032 0.3022 0.4802 0.040 Uiso 1 1 calc R U . . .
H45C H -0.0016 0.1792 0.4543 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3111(12) 0.6849(10) 0.3538(8) 0.025(3) Uani 1 1 d . . . . .
H15 H 0.3536 0.6559 0.4058 0.030 Uiso 1 1 calc R U . . .
C42 C 0.0296(11) 0.3645(11) 0.1890(8) 0.026(3) Uani 1 1 d . . . . .
C40 C 0.0035(10) 0.3218(10) 0.3442(7) 0.020(2) Uani 1 1 d . . . . .
C11 C 0.2614(10) 0.6703(10) 0.2078(8) 0.022(2) Uani 1 1 d . . . . .
C31 C 0.3029(12) 0.7685(10) 0.0127(9) 0.032(3) Uani 1 1 d . . . . .
H31A H 0.2146 0.8004 0.0092 0.048 Uiso 1 1 calc R U . . .
H31B H 0.3517 0.7814 -0.0489 0.048 Uiso 1 1 calc R U . . .
H31C H 0.3480 0.8083 0.0479 0.048 Uiso 1 1 calc R U . . .
C43 C 0.0031(10) 0.4720(11) 0.2128(8) 0.024(3) Uani 1 1 d . . . . .
C23 C 0.3564(11) 0.0533(11) 0.1333(9) 0.032(3) Uani 1 1 d . . . . .
H23 H 0.3312 -0.0046 0.1063 0.038 Uiso 1 1 calc R U . . .
C46 C 0.0397(12) 0.1432(10) 0.2748(8) 0.027(3) Uani 1 1 d . . . . .
H46A H 0.1275 0.1149 0.2859 0.041 Uiso 1 1 calc R U . . .
H46B H 0.0224 0.1302 0.2174 0.041 Uiso 1 1 calc R U . . .
H46C H -0.0251 0.1001 0.3250 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4234(11) 0.0192(11) 0.2077(10) 0.033(3) Uani 1 1 d . . . . .
H24 H 0.4438 -0.0615 0.2315 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4606(10) 0.1039(10) 0.2472(8) 0.022(3) Uani 1 1 d . . . . .
H25 H 0.5035 0.0806 0.2995 0.026 Uiso 1 1 calc R U . . .
C49 C -0.0407(12) 0.5311(11) 0.3672(8) 0.030(3) Uani 1 1 d . . . . .
H49A H -0.0473 0.6114 0.3283 0.046 Uiso 1 1 calc R U . . .
H49B H 0.0292 0.5282 0.4041 0.046 Uiso 1 1 calc R U . . .
H49C H -0.1239 0.5085 0.4074 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5334(11) 0.5226(11) 0.3034(8) 0.025(3) Uani 1 1 d . . . . .
C12 C 0.1762(11) 0.7636(11) 0.2063(8) 0.029(3) Uani 1 1 d . . . . .
H12 H 0.1263 0.7898 0.1577 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1641(12) 0.8178(11) 0.2750(9) 0.030(3) Uani 1 1 d . . . . .
H13 H 0.1078 0.8839 0.2711 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6098(11) 0.4268(11) 0.3000(8) 0.027(3) Uani 1 1 d . . . . .
H28 H 0.6915 0.4260 0.3212 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6937(11) 0.2440(12) 0.2599(9) 0.035(3) Uani 1 1 d . . . . .
H26A H 0.6819 0.1744 0.3123 0.053 Uiso 1 1 calc R U . . .
H26B H 0.7769 0.2826 0.2577 0.053 Uiso 1 1 calc R U . . .
H26C H 0.6943 0.2198 0.2037 0.053 Uiso 1 1 calc R U . . .
C47 C 0.0301(11) 0.3515(12) 0.0943(8) 0.028(3) Uani 1 1 d . . . . .
H47A H 0.0736 0.2777 0.0891 0.043 Uiso 1 1 calc R U . . .
H47B H 0.0772 0.4182 0.0498 0.043 Uiso 1 1 calc R U . . .
H47C H -0.0601 0.3501 0.0824 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4704(12) 0.1587(12) 0.5088(9) 0.033(3) Uani 1 1 d . . . . .
H3A H 0.5209 0.1847 0.4476 0.050 Uiso 1 1 calc R U . . .
H3B H 0.4901 0.0759 0.5361 0.050 Uiso 1 1 calc R U . . .
H3C H 0.4939 0.2073 0.5467 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1991(12) 0.1504(12) 0.6201(8) 0.033(3) Uani 1 1 d . . . . .
H2A H 0.2245 0.2119 0.6464 0.050 Uiso 1 1 calc R U . . .
H2B H 0.2220 0.0729 0.6572 0.050 Uiso 1 1 calc R U . . .
H2C H 0.1046 0.1538 0.6190 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2275(14) 0.7832(11) 0.3486(9) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.2160 0.8236 0.3949 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2402(13) 0.0422(15) 0.4628(9) 0.051(4) Uani 1 1 d . . . . .
H4A H 0.1471 0.0465 0.4570 0.076 Uiso 1 1 calc R U . . .
H4B H 0.2572 -0.0307 0.5082 0.076 Uiso 1 1 calc R U . . .
H4C H 0.2920 0.0428 0.4038 0.076 Uiso 1 1 calc R U . . .
C102 C 0.9397(13) -0.0361(12) 0.0150(9) 0.036(3) Uani 1 1 d . . . . .
H10A H 0.9621 -0.1180 0.0130 0.043 Uiso 1 1 calc R U . . .
H10B H 0.8783 -0.0058 -0.0293 0.043 Uiso 1 1 calc R U . . .
C101 C 0.8684(10) -0.0394(13) 0.1109(9) 0.035(3) Uani 1 1 d . . . . .
H10C H 0.9257 -0.0776 0.1563 0.042 Uiso 1 1 calc R U . . .
H10D H 0.8527 0.0425 0.1152 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6006(13) 0.6263(12) 0.3224(10) 0.039(3) Uani 1 1 d . . . . .
H30A H 0.5601 0.7006 0.2933 0.059 Uiso 1 1 calc R U . . .
H30B H 0.6938 0.6278 0.2977 0.059 Uiso 1 1 calc R U . . .
H30C H 0.5906 0.6165 0.3883 0.059 Uiso 1 1 calc R U . . .
C100 C 0.7404(16) -0.1043(14) 0.1343(10) 0.053(4) Uani 1 1 d . . . . .
H10E H 0.6791 -0.0613 0.0946 0.080 Uiso 1 1 calc R U . . .
H10F H 0.7044 -0.1104 0.1981 0.080 Uiso 1 1 calc R U . . .
H10G H 0.7541 -0.1835 0.1255 0.080 Uiso 1 1 calc R U . . .
Si1 Si 0.2878(3) 0.1747(3) 0.5006(2) 0.0262(7) 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 N20 2.404(8) . ?
U1 N11 2.409(9) . ?
U1 N21 2.419(9) . ?
U1 N10 2.419(9) . ?
U1 C1 2.484(11) . ?
U1 C44 2.790(10) . ?
U1 C41 2.791(10) . ?
U1 C42 2.803(11) . ?
U1 C40 2.811(10) . ?
U1 C43 2.821(10) . ?
U1 C10 2.946(11) . ?
U1 C20 2.962(10) . ?
N21 C34 1.315(14) . ?
N21 C21 1.419(14) . ?
N20 C27 1.335(13) . ?
N20 C20 1.424(14) . ?
N10 C29 1.315(14) . ?
N10 C10 1.404(14) . ?
N11 C32 1.315(14) . ?
N11 C11 1.418(14) . ?
C48 C43 1.498(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C20 C25 1.395(15) . ?
C20 C21 1.428(15) . ?
C21 C22 1.387(15) . ?
C33 C32 1.403(15) . ?
C33 C34 1.428(16) . ?
C33 H33 0.9500 . ?
C41 C42 1.406(17) . ?
C41 C40 1.415(15) . ?
C41 C46 1.503(16) . ?
C32 C31 1.519(16) . ?
C44 C43 1.406(16) . ?
C44 C40 1.435(15) . ?
C44 C49 1.512(16) . ?
C34 C35 1.509(15) . ?
C1 Si1 1.866(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C22 C23 1.368(16) . ?
C22 H22 0.9500 . ?
C27 C28 1.419(17) . ?
C27 C26 1.493(16) . ?
C10 C15 1.379(15) . ?
C10 C11 1.434(16) . ?
C45 C40 1.488(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C15 C14 1.411(18) . ?
C15 H15 0.9500 . ?
C42 C43 1.416(16) . ?
C42 C47 1.505(16) . ?
C11 C12 1.381(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C23 C24 1.390(19) . ?
C23 H23 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C24 C25 1.391(17) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C29 C28 1.362(17) . ?
C29 C30 1.541(17) . ?
C12 C13 1.364(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.356(19) . ?
C13 H13 0.9500 . ?
C28 H28 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C3 Si1 1.912(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 Si1 1.880(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C14 H14 0.9500 . ?
C4 Si1 1.909(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C102 C102 1.48(3) 2_755 ?
C102 C101 1.538(18) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C101 C100 1.50(2) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C100 H10G 0.9800 . ?

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
N20 U1 N11 105.8(3) . . ?
N20 U1 N21 66.3(3) . . ?
N11 U1 N21 71.3(3) . . ?
N20 U1 N10 70.5(3) . . ?
N11 U1 N10 65.7(3) . . ?
N21 U1 N10 105.0(3) . . ?
N20 U1 C1 81.5(3) . . ?
N11 U1 C1 137.3(4) . . ?
N21 U1 C1 143.4(3) . . ?
N10 U1 C1 78.2(3) . . ?
N20 U1 C44 163.4(3) . . ?
N11 U1 C44 90.8(3) . . ?
N21 U1 C44 120.6(3) . . ?
N10 U1 C44 118.2(3) . . ?
C1 U1 C44 86.5(3) . . ?
N20 U1 C41 120.1(3) . . ?
N11 U1 C41 117.7(3) . . ?
N21 U1 C41 90.1(3) . . ?
N10 U1 C41 164.5(3) . . ?
C1 U1 C41 91.7(3) . . ?
C44 U1 C41 48.5(3) . . ?
N20 U1 C42 130.1(3) . . ?
N11 U1 C42 89.1(3) . . ?
N21 U1 C42 74.7(3) . . ?
N10 U1 C42 152.6(3) . . ?
C1 U1 C42 118.8(4) . . ?
C44 U1 C42 48.0(3) . . ?
C41 U1 C42 29.1(3) . . ?
N20 U1 C40 134.1(3) . . ?
N11 U1 C40 119.3(3) . . ?
N21 U1 C40 118.9(3) . . ?
N10 U1 C40 135.2(3) . . ?
C1 U1 C40 71.9(3) . . ?
C44 U1 C40 29.7(3) . . ?
C41 U1 C40 29.2(3) . . ?
C42 U1 C40 48.0(3) . . ?
N20 U1 C43 157.4(3) . . ?
N11 U1 C43 73.0(3) . . ?
N21 U1 C43 92.7(3) . . ?
N10 U1 C43 125.9(3) . . ?
C1 U1 C43 115.2(3) . . ?
C44 U1 C43 29.0(3) . . ?
C41 U1 C43 48.3(3) . . ?
C42 U1 C43 29.2(3) . . ?
C40 U1 C43 48.3(3) . . ?
N20 U1 C10 98.5(3) . . ?
N11 U1 C10 51.7(3) . . ?
N21 U1 C10 114.6(3) . . ?
N10 U1 C10 28.2(3) . . ?
C1 U1 C10 85.7(4) . . ?
C44 U1 C10 92.0(3) . . ?
C41 U1 C10 140.6(3) . . ?
C42 U1 C10 126.2(3) . . ?
C40 U1 C10 115.6(3) . . ?
C43 U1 C10 98.0(3) . . ?
N20 U1 C20 28.4(3) . . ?
N11 U1 C20 114.7(3) . . ?
N21 U1 C20 51.7(3) . . ?
N10 U1 C20 98.5(3) . . ?
C1 U1 C20 91.8(3) . . ?
C44 U1 C20 141.9(3) . . ?
C41 U1 C20 93.5(3) . . ?
C42 U1 C20 102.0(3) . . ?
C40 U1 C20 114.8(3) . . ?
C43 U1 C20 130.7(3) . . ?
C10 U1 C20 125.8(3) . . ?
C34 N21 C21 122.8(9) . . ?
C34 N21 U1 137.6(7) . . ?
C21 N21 U1 99.5(6) . . ?
C27 N20 C20 123.1(9) . . ?
C27 N20 U1 138.5(7) . . ?
C20 N20 U1 98.1(5) . . ?
C29 N10 C10 125.9(10) . . ?
C29 N10 U1 136.2(8) . . ?
C10 N10 U1 97.2(6) . . ?
C32 N11 C11 122.5(9) . . ?
C32 N11 U1 137.2(7) . . ?
C11 N11 U1 100.3(6) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C25 C20 N20 124.7(10) . . ?
C25 C20 C21 119.5(10) . . ?
N20 C20 C21 115.7(9) . . ?
C25 C20 U1 137.6(7) . . ?
N20 C20 U1 53.5(4) . . ?
C21 C20 U1 77.6(6) . . ?
C22 C21 N21 126.6(10) . . ?
C22 C21 C20 118.6(10) . . ?
N21 C21 C20 114.5(9) . . ?
C22 C21 U1 139.7(7) . . ?
N21 C21 U1 52.7(5) . . ?
C20 C21 U1 74.7(6) . . ?
C32 C33 C34 127.4(10) . . ?
C32 C33 H33 116.3 . . ?
C34 C33 H33 116.3 . . ?
C42 C41 C40 108.0(10) . . ?
C42 C41 C46 125.9(10) . . ?
C40 C41 C46 125.4(10) . . ?
C42 C41 U1 75.9(6) . . ?
C40 C41 U1 76.2(6) . . ?
C46 C41 U1 121.1(7) . . ?
N11 C32 C33 122.9(10) . . ?
N11 C32 C31 122.1(10) . . ?
C33 C32 C31 114.8(10) . . ?
C43 C44 C40 108.3(10) . . ?
C43 C44 C49 128.1(10) . . ?
C40 C44 C49 123.6(10) . . ?
C43 C44 U1 76.7(6) . . ?
C40 C44 U1 76.0(6) . . ?
C49 C44 U1 116.3(7) . . ?
N21 C34 C33 121.4(10) . . ?
N21 C34 C35 123.5(10) . . ?
C33 C34 C35 115.0(10) . . ?
Si1 C1 U1 136.4(6) . . ?
Si1 C1 H1A 103.1 . . ?
U1 C1 H1A 103.1 . . ?
Si1 C1 H1B 103.1 . . ?
U1 C1 H1B 103.1 . . ?
H1A C1 H1B 105.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C22 C21 121.2(11) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
N20 C27 C28 119.6(10) . . ?
N20 C27 C26 123.2(11) . . ?
C28 C27 C26 117.2(10) . . ?
C15 C10 N10 124.1(11) . . ?
C15 C10 C11 119.7(10) . . ?
N10 C10 C11 116.1(10) . . ?
C15 C10 U1 135.7(8) . . ?
N10 C10 U1 54.5(5) . . ?
C11 C10 U1 78.4(6) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C10 C15 C14 120.4(12) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C41 C42 C43 108.9(10) . . ?
C41 C42 C47 126.7(11) . . ?
C43 C42 C47 123.5(11) . . ?
C41 C42 U1 75.0(6) . . ?
C43 C42 U1 76.1(6) . . ?
C47 C42 U1 124.1(7) . . ?
C41 C40 C44 107.2(10) . . ?
C41 C40 C45 128.2(11) . . ?
C44 C40 C45 123.1(10) . . ?
C41 C40 U1 74.6(6) . . ?
C44 C40 U1 74.3(6) . . ?
C45 C40 U1 127.7(7) . . ?
C12 C11 N11 127.5(11) . . ?
C12 C11 C10 118.5(11) . . ?
N11 C11 C10 113.5(9) . . ?
C12 C11 U1 139.1(8) . . ?
N11 C11 U1 52.1(5) . . ?
C10 C11 U1 73.7(6) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C44 C43 C42 107.5(10) . . ?
C44 C43 C48 131.0(11) . . ?
C42 C43 C48 120.8(10) . . ?
C44 C43 U1 74.3(6) . . ?
C42 C43 U1 74.7(6) . . ?
C48 C43 U1 123.8(7) . . ?
C22 C23 C24 120.8(12) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C24 C25 119.6(11) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C20 120.2(11) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N10 C29 C28 123.5(11) . . ?
N10 C29 C30 120.5(11) . . ?
C28 C29 C30 115.8(10) . . ?
C13 C12 C11 119.5(12) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 124.1(12) . . ?
C14 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C29 C28 C27 128.7(10) . . ?
C29 C28 H28 115.6 . . ?
C27 C28 H28 115.6 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 C14 C15 117.6(11) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C102 C102 C101 115.7(14) 2_755 . ?
C102 C102 H10A 108.4 2_755 . ?
C101 C102 H10A 108.4 . . ?
C102 C102 H10B 108.4 2_755 . ?
C101 C102 H10B 108.4 . . ?
H10A C102 H10B 107.4 . . ?
C100 C101 C102 113.4(11) . . ?
C100 C101 H10C 108.9 . . ?
C102 C101 H10C 108.9 . . ?
C100 C101 H10D 108.9 . . ?
C102 C101 H10D 108.9 . . ?
H10C C101 H10D 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C101 C100 H10G 109.5 . . ?
H10E C100 H10G 109.5 . . ?
H10F C100 H10G 109.5 . . ?
C1 Si1 C2 114.9(6) . . ?
C1 Si1 C4 116.4(6) . . ?
C2 Si1 C4 104.5(6) . . ?
C1 Si1 C3 107.2(6) . . ?
C2 Si1 C3 107.0(6) . . ?
C4 Si1 C3 106.1(6) . . ?

_refine_diff_density_max         9.565
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.265

####################################################################### 
# 
# 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_shelx_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 1554552'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-09-14 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            'C80 H98 Cl2 N8 O2 Th2'
_chemical_formula_weight         1738.64

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.5644(6)
_cell_length_b                   25.0430(11)
_cell_length_c                   20.6741(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.878(2)
_cell_angle_gamma                90
_cell_volume                     7486.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11533
_cell_measurement_theta_min      1.28
_cell_measurement_theta_max      25.40

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.091
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Blesing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108644
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.283
_diffrn_reflns_theta_max         25.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13747
_reflns_number_gt                11533
_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 ApexIII suite, 2016'
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_structure_solution    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_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)+(0.0257P)²+55.7763P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13747
_refine_ls_number_parameters     847
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.90972(2) 0.33421(2) 0.51899(2) 0.01604(6) Uani 1 1 d . . . . .
Th2 Th 0.70892(2) 0.33682(2) 0.67006(2) 0.02076(6) Uani 1 1 d . . . . .
Cl2 Cl 0.89805(9) 0.31103(5) 0.65382(6) 0.0219(3) Uani 1 1 d . . . . .
Cl1 Cl 0.71611(9) 0.32554(5) 0.53204(6) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.9188(2) 0.24763(14) 0.50853(16) 0.0211(8) Uani 1 1 d . . . . .
O2 O 0.6716(2) 0.25322(14) 0.66553(17) 0.0227(8) Uani 1 1 d . . . . .
N21 N 0.8367(3) 0.40439(17) 0.4482(2) 0.0206(9) Uani 1 1 d . . . . .
N20 N 0.9563(3) 0.33606(17) 0.4088(2) 0.0224(9) Uani 1 1 d . . . . .
N41 N 0.6540(4) 0.33202(18) 0.7773(2) 0.0308(11) Uani 1 1 d . . . . .
N10 N 1.0744(3) 0.35374(17) 0.5236(2) 0.0201(9) Uani 1 1 d . . . . .
N11 N 0.9561(3) 0.42352(16) 0.56388(19) 0.0180(9) Uani 1 1 d . . . . .
C21 C 0.8020(4) 0.3712(2) 0.3958(2) 0.0238(12) Uani 1 1 d . . . . .
N40 N 0.8020(4) 0.38688(19) 0.7553(2) 0.0301(11) Uani 1 1 d . . . . .
N51 N 0.5542(3) 0.37479(19) 0.6648(3) 0.0319(11) Uani 1 1 d . . . . .
C78 C 0.6412(4) 0.2022(2) 0.6609(3) 0.0269(12) Uani 1 1 d . . . . .
C50 C 0.6265(4) 0.4329(2) 0.5934(3) 0.0317(14) Uani 1 1 d . . . . .
C66 C 0.9307(4) 0.1944(2) 0.5040(2) 0.0198(11) Uani 1 1 d . . . . .
C71 C 0.8612(4) 0.1631(2) 0.4693(2) 0.0220(11) Uani 1 1 d . . . . .
C29 C 1.1403(3) 0.35225(19) 0.4837(3) 0.0186(11) Uani 1 1 d . . . . .
C32 C 0.9290(4) 0.4743(2) 0.5544(2) 0.0204(11) Uani 1 1 d . . . . .
C20 C 0.8659(4) 0.3341(2) 0.3753(2) 0.0269(12) Uani 1 1 d . . . . .
C11 C 1.0293(4) 0.4075(2) 0.6110(2) 0.0202(11) Uani 1 1 d . . . . .
C12 C 1.0375(4) 0.4215(2) 0.6774(2) 0.0243(12) Uani 1 1 d . . . . .
H12 H 0.9961 0.4467 0.6922 0.029 Uiso 1 1 calc R U . . .
C62 C 0.5723(5) 0.3357(2) 0.8009(3) 0.0377(16) Uani 1 1 d . . . . .
C10 C 1.0914(3) 0.3694(2) 0.5900(2) 0.0188(11) Uani 1 1 d . . . . .
C40 C 0.8178(5) 0.3439(2) 0.7997(3) 0.0337(14) Uani 1 1 d . . . . .
C22 C 0.7087(4) 0.3676(2) 0.3693(3) 0.0325(14) Uani 1 1 d . . . . .
H22 H 0.6646 0.3913 0.3839 0.039 Uiso 1 1 calc R U . . .
C75 C 0.7708(4) 0.1879(2) 0.4408(3) 0.0264(12) Uani 1 1 d . . . . .
H75 H 0.7826 0.2266 0.4335 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7369(5) 0.3155(2) 0.8126(3) 0.0341(15) Uani 1 1 d . . . . .
C27 C 1.0329(4) 0.3369(2) 0.3807(2) 0.0234(11) Uani 1 1 d . . . . .
N50 N 0.7012(3) 0.43347(18) 0.6441(3) 0.0311(11) Uani 1 1 d . . . . .
C31 C 0.9695(4) 0.5193(2) 0.5969(3) 0.0261(12) Uani 1 1 d . . . . .
H31A H 0.9403 0.5530 0.5817 0.039 Uiso 1 1 calc R U . . .
H31B H 0.9584 0.5128 0.6420 0.039 Uiso 1 1 calc R U . . .
H31C H 1.0362 0.5214 0.5945 0.039 Uiso 1 1 calc R U . . .
C28 C 1.1205(4) 0.3424(2) 0.4177(2) 0.0246(12) Uani 1 1 d . . . . .
H28 H 1.1724 0.3388 0.3942 0.029 Uiso 1 1 calc R U . . .
C35 C 0.7711(4) 0.4860(2) 0.3923(3) 0.0319(13) Uani 1 1 d . . . . .
H35A H 0.7690 0.5242 0.4021 0.048 Uiso 1 1 calc R U . . .
H35B H 0.8023 0.4806 0.3533 0.048 Uiso 1 1 calc R U . . .
H35C H 0.7080 0.4719 0.3845 0.048 Uiso 1 1 calc R U . . .
C79 C 0.7050(5) 0.1609(3) 0.6782(4) 0.0461(18) Uani 1 1 d . . . . .
C56 C 0.7234(5) 0.5311(2) 0.6357(4) 0.0486(18) Uani 1 1 d . . . . .
H56A H 0.7635 0.5584 0.6582 0.073 Uiso 1 1 calc R U . . .
H56B H 0.7329 0.5301 0.5896 0.073 Uiso 1 1 calc R U . . .
H56C H 0.6586 0.5397 0.6396 0.073 Uiso 1 1 calc R U . . .
C33 C 0.8639(3) 0.4884(2) 0.5014(2) 0.0217(11) Uani 1 1 d . . . . .
H33 H 0.8441 0.5246 0.5006 0.026 Uiso 1 1 calc R U . . .
C59 C 0.8368(4) 0.4354(2) 0.7647(3) 0.0344(15) Uani 1 1 d . . . . .
C68 C 1.0238(5) 0.1160(3) 0.5287(3) 0.0374(15) Uani 1 1 d . . . . .
H68 H 1.0786 0.0995 0.5491 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6806(5) 0.3300(3) 0.3222(3) 0.0393(15) Uani 1 1 d . . . . .
H23 H 0.6177 0.3289 0.3035 0.047 Uiso 1 1 calc R U . . .
C67 C 1.0127(4) 0.1709(2) 0.5350(3) 0.0265(12) Uani 1 1 d . . . . .
C77 C 0.6988(4) 0.1842(3) 0.4886(3) 0.0389(15) Uani 1 1 d . . . . .
H77A H 0.6408 0.2005 0.4691 0.058 Uiso 1 1 calc R U . . .
H77B H 0.6880 0.1466 0.4985 0.058 Uiso 1 1 calc R U . . .
H77C H 0.7214 0.2031 0.5289 0.058 Uiso 1 1 calc R U . . .
C34 C 0.8241(4) 0.4569(2) 0.4496(3) 0.0230(12) Uani 1 1 d . . . . .
C83 C 0.5475(5) 0.1927(2) 0.6405(3) 0.0404(16) Uani 1 1 d . . . . .
C13 C 1.1053(4) 0.3987(2) 0.7210(3) 0.0316(14) Uani 1 1 d . . . . .
H13 H 1.1115 0.4092 0.7654 0.038 Uiso 1 1 calc R U . . .
C51 C 0.5494(4) 0.4007(2) 0.6033(3) 0.0325(14) Uani 1 1 d . . . . .
C63 C 0.4922(5) 0.3543(3) 0.7629(3) 0.0408(16) Uani 1 1 d . . . . .
H63 H 0.4363 0.3514 0.7822 0.049 Uiso 1 1 calc R U . . .
C72 C 1.0864(4) 0.2044(3) 0.5730(3) 0.0306(13) Uani 1 1 d . . . . .
H72 H 1.0575 0.2377 0.5880 0.037 Uiso 1 1 calc R U . . .
C45 C 0.9049(5) 0.3261(3) 0.8260(3) 0.0431(17) Uani 1 1 d . . . . .
H45 H 0.9586 0.3442 0.8156 0.052 Uiso 1 1 calc R U . . .
C15 C 1.1568(4) 0.3456(2) 0.6359(3) 0.0269(12) Uani 1 1 d . . . . .
H15 H 1.1967 0.3188 0.6224 0.032 Uiso 1 1 calc R U . . .
C64 C 0.4843(4) 0.3760(2) 0.7013(3) 0.0376(15) Uani 1 1 d . . . . .
C57 C 0.7468(4) 0.4772(2) 0.6664(3) 0.0369(15) Uani 1 1 d . . . . .
C84 C 0.8074(6) 0.1756(4) 0.7111(4) 0.070(2) Uani 1 1 d . U . . .
H84 H 0.8090 0.2144 0.7223 0.084 Uiso 1 1 calc R U . . .
C30 C 1.2406(4) 0.3638(2) 0.5080(3) 0.0290(13) Uani 1 1 d . . . . .
H30A H 1.2780 0.3608 0.4718 0.043 Uiso 1 1 calc R U . . .
H30B H 1.2460 0.4001 0.5259 0.043 Uiso 1 1 calc R U . . .
H30C H 1.2627 0.3381 0.5421 0.043 Uiso 1 1 calc R U . . .
C14 C 1.1642(4) 0.3606(2) 0.7008(3) 0.0301(13) Uani 1 1 d . . . . .
H14 H 1.2100 0.3447 0.7314 0.036 Uiso 1 1 calc R U . . .
C55 C 0.6296(4) 0.4553(2) 0.5317(3) 0.0373(15) Uani 1 1 d . . . . .
H55 H 0.6805 0.4771 0.5240 0.045 Uiso 1 1 calc R U . . .
C69 C 0.9570(5) 0.0849(2) 0.4935(3) 0.0404(16) Uani 1 1 d . . . . .
H69 H 0.9664 0.0476 0.4893 0.048 Uiso 1 1 calc R U . . .
C58 C 0.8132(5) 0.4769(2) 0.7203(3) 0.0375(16) Uani 1 1 d . . . . .
H58 H 0.8473 0.5091 0.7282 0.045 Uiso 1 1 calc R U . . .
C65 C 0.3942(5) 0.4036(3) 0.6773(4) 0.0497(19) Uani 1 1 d . . . . .
H65A H 0.3515 0.4004 0.7103 0.075 Uiso 1 1 calc R U . . .
H65B H 0.4060 0.4414 0.6693 0.075 Uiso 1 1 calc R U . . .
H65C H 0.3668 0.3868 0.6367 0.075 Uiso 1 1 calc R U . . .
C26 C 1.0307(5) 0.3351(3) 0.3072(3) 0.0382(15) Uani 1 1 d . . . . .
H26A H 1.0940 0.3361 0.2958 0.057 Uiso 1 1 calc R U . . .
H26B H 1.0002 0.3022 0.2904 0.057 Uiso 1 1 calc R U . . .
H26C H 0.9963 0.3660 0.2879 0.057 Uiso 1 1 calc R U . . .
C53 C 0.4854(5) 0.4135(3) 0.4912(4) 0.0457(17) Uani 1 1 d . . . . .
H53 H 0.4377 0.4069 0.4566 0.055 Uiso 1 1 calc R U . . .
C52 C 0.4821(4) 0.3906(3) 0.5518(3) 0.0408(16) Uani 1 1 d . . . . .
H52 H 0.4323 0.3675 0.5581 0.049 Uiso 1 1 calc R U . . .
C87 C 0.4809(5) 0.2380(3) 0.6212(4) 0.0499(19) Uani 1 1 d . . . . .
H87 H 0.5126 0.2719 0.6364 0.060 Uiso 1 1 calc R U . . .
C76 C 0.7322(5) 0.1638(3) 0.3752(3) 0.0503(18) Uani 1 1 d . . . . .
H76A H 0.6738 0.1814 0.3593 0.075 Uiso 1 1 calc R U . . .
H76B H 0.7767 0.1690 0.3438 0.075 Uiso 1 1 calc R U . . .
H76C H 0.7213 0.1255 0.3806 0.075 Uiso 1 1 calc R U . . .
C61 C 0.5652(6) 0.3239(3) 0.8723(3) 0.055(2) Uani 1 1 d . . . . .
H61A H 0.5010 0.3285 0.8810 0.082 Uiso 1 1 calc R U . . .
H61B H 0.5848 0.2870 0.8822 0.082 Uiso 1 1 calc R U . . .
H61C H 0.6052 0.3485 0.8997 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8344(5) 0.2952(2) 0.3288(3) 0.0340(14) Uani 1 1 d . . . . .
H25 H 0.8764 0.2694 0.3158 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7430(5) 0.2941(3) 0.3021(3) 0.0407(16) Uani 1 1 d . . . . .
H24 H 0.7230 0.2685 0.2696 0.049 Uiso 1 1 calc R U . . .
C70 C 0.8767(5) 0.1082(2) 0.4644(3) 0.0346(14) Uani 1 1 d . . . . .
H70 H 0.8310 0.0865 0.4406 0.041 Uiso 1 1 calc R U . . .
C74 C 1.1596(5) 0.2195(3) 0.5298(4) 0.057(2) Uani 1 1 d . . . . .
H74A H 1.2074 0.2413 0.5547 0.086 Uiso 1 1 calc R U . . .
H74B H 1.1878 0.1870 0.5146 0.086 Uiso 1 1 calc R U . . .
H74C H 1.1310 0.2399 0.4922 0.086 Uiso 1 1 calc R U . . .
C54 C 0.5592(4) 0.4461(3) 0.4819(4) 0.0438(17) Uani 1 1 d . . . . .
H54 H 0.5616 0.4624 0.4406 0.053 Uiso 1 1 calc R U . . .
C42 C 0.7492(5) 0.2705(3) 0.8531(3) 0.0444(17) Uani 1 1 d . . . . .
H42 H 0.6967 0.2504 0.8618 0.053 Uiso 1 1 calc R U . . .
C60 C 0.9002(6) 0.4495(3) 0.8260(3) 0.053(2) Uani 1 1 d . . . . .
H60A H 0.9189 0.4870 0.8241 0.079 Uiso 1 1 calc R U . . .
H60B H 0.8675 0.4439 0.8642 0.079 Uiso 1 1 calc R U . . .
H60C H 0.9553 0.4267 0.8292 0.079 Uiso 1 1 calc R U . . .
C82 C 0.5161(6) 0.1405(3) 0.6380(4) 0.062(2) Uani 1 1 d . . . . .
H82 H 0.4523 0.1334 0.6260 0.075 Uiso 1 1 calc R U . . .
C85 C 0.8407(7) 0.1449(4) 0.7705(5) 0.079(3) Uani 1 1 d . U . . .
H85A H 0.7999 0.1516 0.8041 0.118 Uiso 1 1 calc R U . . .
H85B H 0.8403 0.1067 0.7602 0.118 Uiso 1 1 calc R U . . .
H85C H 0.9037 0.1561 0.7866 0.118 Uiso 1 1 calc R U . . .
C44 C 0.9143(6) 0.2823(3) 0.8669(3) 0.054(2) Uani 1 1 d . . . . .
H44 H 0.9738 0.2709 0.8857 0.065 Uiso 1 1 calc R U . . .
C81 C 0.5766(7) 0.0988(3) 0.6527(5) 0.074(3) Uani 1 1 d . . . . .
H81 H 0.5545 0.0631 0.6501 0.088 Uiso 1 1 calc R U . . .
C73 C 1.1369(7) 0.1747(4) 0.6330(4) 0.091(4) Uani 1 1 d . . . . .
H73A H 1.1839 0.1981 0.6559 0.136 Uiso 1 1 calc R U . . .
H73B H 1.0920 0.1646 0.6626 0.136 Uiso 1 1 calc R U . . .
H73C H 1.1666 0.1424 0.6184 0.136 Uiso 1 1 calc R U . . .
C43 C 0.8354(6) 0.2550(3) 0.8804(3) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.8416 0.2252 0.9090 0.066 Uiso 1 1 calc R U . . .
C89 C 0.3932(7) 0.2352(4) 0.6511(4) 0.088(3) Uani 1 1 d . . . . .
H89A H 0.4073 0.2328 0.6986 0.133 Uiso 1 1 calc R U . . .
H89B H 0.3565 0.2674 0.6397 0.133 Uiso 1 1 calc R U . . .
H89C H 0.3581 0.2036 0.6348 0.133 Uiso 1 1 calc R U . . .
C80 C 0.6699(6) 0.1087(3) 0.6713(5) 0.069(3) Uani 1 1 d . . . . .
H80 H 0.7111 0.0794 0.6795 0.083 Uiso 1 1 calc R U . . .
C86 C 0.8676(7) 0.1666(4) 0.6582(5) 0.087(3) Uani 1 1 d . U . . .
H86A H 0.8438 0.1874 0.6196 0.131 Uiso 1 1 calc R U . . .
H86B H 0.9309 0.1780 0.6733 0.131 Uiso 1 1 calc R U . . .
H86C H 0.8674 0.1286 0.6470 0.131 Uiso 1 1 calc R U . . .
C104 C 0.5083(8) 0.5155(5) 0.7773(8) 0.133(6) Uani 1 1 d . . . . .
H10A H 0.4915 0.4980 0.7346 0.160 Uiso 1 1 calc R U . . .
H10B H 0.5161 0.5542 0.7699 0.160 Uiso 1 1 calc R U . . .
C88 C 0.4600(8) 0.2417(4) 0.5485(4) 0.094(4) Uani 1 1 d . . . . .
H88A H 0.5180 0.2435 0.5290 0.142 Uiso 1 1 calc R U . . .
H88B H 0.4249 0.2101 0.5320 0.142 Uiso 1 1 calc R U . . .
H88C H 0.4233 0.2738 0.5369 0.142 Uiso 1 1 calc R U . . .
C103 C 0.4295(7) 0.5061(4) 0.8225(5) 0.078(3) Uani 1 1 d . . . . .
H10C H 0.4225 0.4674 0.8302 0.094 Uiso 1 1 calc R U . . .
H10D H 0.4467 0.5236 0.8652 0.094 Uiso 1 1 calc R U . . .
C105 C 0.5943(9) 0.4928(5) 0.8098(10) 0.170(8) Uani 1 1 d . . . . .
H10E H 0.6441 0.4983 0.7825 0.255 Uiso 1 1 calc R U . . .
H10F H 0.6105 0.5105 0.8519 0.255 Uiso 1 1 calc R U . . .
H10G H 0.5860 0.4545 0.8167 0.255 Uiso 1 1 calc R U . . .
C202 C 0.8077(14) 0.4055(7) 0.9716(7) 0.128(6) Uani 1 1 d . . . . .
H202 H 0.7996 0.3683 0.9642 0.153 Uiso 1 1 calc R U . . .
C102 C 0.3415(9) 0.5282(4) 0.7914(5) 0.106(4) Uani 1 1 d . . . . .
H10H H 0.3266 0.5116 0.7479 0.127 Uiso 1 1 calc R U . . .
H10I H 0.3490 0.5670 0.7849 0.127 Uiso 1 1 calc R U . . .
C201 C 0.7327(10) 0.4369(5) 0.9522(9) 0.139(7) Uani 1 1 d D . . . .
H201 H 0.6757 0.4252 0.9293 0.167 Uiso 1 1 calc R U . . .
C100 C 0.1632(8) 0.5448(5) 0.7996(7) 0.125(5) Uani 1 1 d . . . . .
H10J H 0.1139 0.5378 0.8269 0.188 Uiso 1 1 calc R U . . .
H10K H 0.1714 0.5835 0.7954 0.188 Uiso 1 1 calc R U . . .
H10L H 0.1464 0.5292 0.7563 0.188 Uiso 1 1 calc R U . . .
C101 C 0.2574(10) 0.5188(5) 0.8325(6) 0.114(5) Uani 1 1 d . . . . .
H10M H 0.2731 0.5341 0.8765 0.137 Uiso 1 1 calc R U . . .
H10N H 0.2481 0.4799 0.8374 0.137 Uiso 1 1 calc R U . . .
C205 C 0.8409(14) 0.5097(7) 0.9987(8) 0.203(13) Uani 1 1 d D . . . .
H205 H 0.8525 0.5468 1.0048 0.243 Uiso 1 1 calc R U . . .
C203 C 0.8900(19) 0.4204(8) 0.9995(7) 0.191(10) Uani 1 1 d . . . . .
H203 H 0.9382 0.3950 1.0088 0.229 Uiso 1 1 calc R U . . .
C200 C 0.7547(11) 0.4890(6) 0.9719(8) 0.148(6) Uani 1 1 d D U . . .
H200 H 0.7051 0.5138 0.9666 0.178 Uiso 1 1 calc R U . . .
C204 C 0.904(3) 0.4723(10) 1.0146(10) 0.31(2) Uani 1 1 d . . . . .
H204 H 0.9620 0.4826 1.0374 0.377 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
Th1 O1 2.184(3) . ?
Th1 N10 2.438(4) . ?
Th1 N21 2.447(4) . ?
Th1 N20 2.454(4) . ?
Th1 N11 2.484(4) . ?
Th1 Cl2 2.8721(12) . ?
Th1 Cl1 2.8729(13) . ?
Th1 C20 2.964(5) . ?
Th1 C21 2.975(5) . ?
Th1 C10 3.001(5) . ?
Th1 C11 3.037(5) . ?
Th2 O2 2.163(3) . ?
Th2 N51 2.437(5) . ?
Th2 N40 2.438(5) . ?
Th2 N41 2.449(4) . ?
Th2 N50 2.479(5) . ?
Th2 Cl1 2.8818(12) . ?
Th2 Cl2 2.8876(13) . ?
Th2 C40 2.952(6) . ?
Th2 C41 2.975(6) . ?
Th2 C51 3.016(6) . ?
Th2 C50 3.048(6) . ?
O1 C66 1.348(6) . ?
O2 C78 1.353(6) . ?
N21 C34 1.328(7) . ?
N21 C21 1.411(7) . ?
N20 C27 1.319(7) . ?
N20 C20 1.412(7) . ?
N41 C62 1.341(8) . ?
N41 C41 1.397(8) . ?
N10 C29 1.339(6) . ?
N10 C10 1.421(6) . ?
N11 C32 1.339(7) . ?
N11 C11 1.414(6) . ?
C21 C22 1.405(8) . ?
C21 C20 1.416(8) . ?
N40 C59 1.323(7) . ?
N40 C40 1.415(8) . ?
N51 C64 1.337(7) . ?
N51 C51 1.422(8) . ?
C78 C83 1.398(9) . ?
C78 C79 1.407(9) . ?
C50 C55 1.399(9) . ?
C50 C51 1.417(8) . ?
C50 N50 1.418(8) . ?
C66 C71 1.408(7) . ?
C66 C67 1.415(8) . ?
C71 C70 1.398(8) . ?
C71 C75 1.510(8) . ?
C29 C28 1.384(7) . ?
C29 C30 1.515(7) . ?
C32 C33 1.406(7) . ?
C32 C31 1.505(7) . ?
C20 C25 1.405(8) . ?
C11 C12 1.408(7) . ?
C11 C10 1.417(7) . ?
C12 C13 1.379(8) . ?
C12 H12 0.9500 . ?
C62 C63 1.405(10) . ?
C62 C61 1.521(9) . ?
C10 C15 1.395(7) . ?
C40 C45 1.393(10) . ?
C40 C41 1.428(9) . ?
C22 C23 1.380(9) . ?
C22 H22 0.9500 . ?
C75 C76 1.527(8) . ?
C75 C77 1.528(8) . ?
C75 H75 1.0000 . ?
C41 C42 1.403(9) . ?
C27 C28 1.413(8) . ?
C27 C26 1.516(7) . ?
N50 C57 1.334(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28 H28 0.9500 . ?
C35 C34 1.520(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C79 C80 1.405(10) . ?
C79 C84 1.605(12) . ?
C56 C57 1.514(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C33 C34 1.399(8) . ?
C33 H33 0.9500 . ?
C59 C58 1.401(9) . ?
C59 C60 1.517(9) . ?
C68 C69 1.384(9) . ?
C68 C67 1.392(8) . ?
C68 H68 0.9500 . ?
C23 C24 1.378(10) . ?
C23 H23 0.9500 . ?
C67 C72 1.507(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C83 C82 1.385(9) . ?
C83 C87 1.515(9) . ?
C13 C14 1.380(9) . ?
C13 H13 0.9500 . ?
C51 C52 1.382(9) . ?
C63 C64 1.378(9) . ?
C63 H63 0.9500 . ?
C72 C74 1.518(9) . ?
C72 C73 1.555(11) . ?
C72 H72 1.0000 . ?
C45 C44 1.381(9) . ?
C45 H45 0.9500 . ?
C15 C14 1.386(8) . ?
C15 H15 0.9500 . ?
C64 C65 1.514(9) . ?
C57 C58 1.385(10) . ?
C84 C85 1.482(12) . ?
C84 C86 1.497(13) . ?
C84 H84 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 H14 0.9500 . ?
C55 C54 1.384(10) . ?
C55 H55 0.9500 . ?
C69 C70 1.377(9) . ?
C69 H69 0.9500 . ?
C58 H58 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C53 C54 1.381(10) . ?
C53 C52 1.383(10) . ?
C53 H53 0.9500 . ?
C52 H52 0.9500 . ?
C87 C89 1.485(12) . ?
C87 C88 1.500(11) . ?
C87 H87 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C25 C24 1.379(9) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C70 H70 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C54 H54 0.9500 . ?
C42 C43 1.370(11) . ?
C42 H42 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C82 C81 1.376(11) . ?
C82 H82 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C44 C43 1.394(11) . ?
C44 H44 0.9500 . ?
C81 C80 1.390(12) . ?
C81 H81 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C43 H43 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C80 H80 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C104 C105 1.464(18) . ?
C104 C103 1.582(17) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C103 C102 1.472(14) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C202 C203 1.32(2) . ?
C202 C201 1.37(2) . ?
C202 H202 0.9500 . ?
C102 C101 1.590(17) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C201 C200 1.393(9) . ?
C201 H201 0.9500 . ?
C100 C101 1.596(17) . ?
C100 H10J 0.9800 . ?
C100 H10K 0.9800 . ?
C100 H10L 0.9800 . ?
C101 H10M 0.9900 . ?
C101 H10N 0.9900 . ?
C205 C204 1.33(4) . ?
C205 C200 1.409(9) . ?
C205 H205 0.9500 . ?
C203 C204 1.35(2) . ?
C203 H203 0.9500 . ?
C200 H200 0.9500 . ?
C204 H204 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 Th1 N10 97.58(14) . . ?
O1 Th1 N21 132.91(14) . . ?
N10 Th1 N21 103.54(14) . . ?
O1 Th1 N20 84.27(13) . . ?
N10 Th1 N20 69.67(14) . . ?
N21 Th1 N20 65.16(14) . . ?
O1 Th1 N11 156.03(13) . . ?
N10 Th1 N11 65.35(14) . . ?
N21 Th1 N11 69.87(14) . . ?
N20 Th1 N11 103.71(14) . . ?
O1 Th1 Cl2 84.66(9) . . ?
N10 Th1 Cl2 100.09(10) . . ?
N21 Th1 Cl2 130.80(10) . . ?
N20 Th1 Cl2 163.72(11) . . ?
N11 Th1 Cl2 82.20(9) . . ?
O1 Th1 Cl1 90.35(10) . . ?
N10 Th1 Cl1 169.55(10) . . ?
N21 Th1 Cl1 75.47(10) . . ?
N20 Th1 Cl1 118.16(11) . . ?
N11 Th1 Cl1 105.00(10) . . ?
Cl2 Th1 Cl1 73.79(3) . . ?
O1 Th1 C20 84.73(14) . . ?
N10 Th1 C20 97.56(15) . . ?
N21 Th1 C20 51.34(15) . . ?
N20 Th1 C20 28.27(15) . . ?
N11 Th1 C20 113.06(14) . . ?
Cl2 Th1 C20 160.44(11) . . ?
Cl1 Th1 C20 89.90(12) . . ?
O1 Th1 C21 104.85(14) . . ?
N10 Th1 C21 112.71(14) . . ?
N21 Th1 C21 28.06(14) . . ?
N20 Th1 C21 51.33(15) . . ?
N11 Th1 C21 97.55(14) . . ?
Cl2 Th1 C21 143.85(11) . . ?
Cl1 Th1 C21 71.40(11) . . ?
C20 Th1 C21 27.59(16) . . ?
O1 Th1 C10 106.24(14) . . ?
N10 Th1 C10 27.93(13) . . ?
N21 Th1 C10 112.09(14) . . ?
N20 Th1 C10 97.08(14) . . ?
N11 Th1 C10 50.82(14) . . ?
Cl2 Th1 C10 74.69(10) . . ?
Cl1 Th1 C10 142.59(10) . . ?
C20 Th1 C10 124.19(15) . . ?
C21 Th1 C10 132.14(14) . . ?
O1 Th1 C11 128.65(13) . . ?
N10 Th1 C11 50.73(14) . . ?
N21 Th1 C11 96.67(14) . . ?
N20 Th1 C11 111.63(14) . . ?
N11 Th1 C11 27.40(14) . . ?
Cl2 Th1 C11 67.07(9) . . ?
Cl1 Th1 C11 118.85(10) . . ?
C20 Th1 C11 131.82(14) . . ?
C21 Th1 C11 123.51(14) . . ?
C10 Th1 C11 27.15(14) . . ?
O2 Th2 N51 98.58(15) . . ?
O2 Th2 N40 130.12(15) . . ?
N51 Th2 N40 105.23(17) . . ?
O2 Th2 N41 83.33(14) . . ?
N51 Th2 N41 70.03(17) . . ?
N40 Th2 N41 65.43(16) . . ?
O2 Th2 N50 158.64(16) . . ?
N51 Th2 N50 65.89(16) . . ?
N40 Th2 N50 70.21(17) . . ?
N41 Th2 N50 103.44(15) . . ?
O2 Th2 Cl1 84.32(10) . . ?
N51 Th2 Cl1 97.89(12) . . ?
N40 Th2 Cl1 133.11(11) . . ?
N41 Th2 Cl1 161.14(12) . . ?
N50 Th2 Cl1 83.55(12) . . ?
O2 Th2 Cl2 90.98(10) . . ?
N51 Th2 Cl2 166.47(12) . . ?
N40 Th2 Cl2 75.15(12) . . ?
N41 Th2 Cl2 120.94(13) . . ?
N50 Th2 Cl2 102.27(11) . . ?
Cl1 Th2 Cl2 73.42(3) . . ?
O2 Th2 C40 101.69(15) . . ?
N51 Th2 C40 114.22(17) . . ?
N40 Th2 C40 28.45(16) . . ?
N41 Th2 C40 51.60(17) . . ?
N50 Th2 C40 98.24(17) . . ?
Cl1 Th2 C40 145.68(13) . . ?
Cl2 Th2 C40 72.73(13) . . ?
O2 Th2 C41 82.70(15) . . ?
N51 Th2 C41 97.50(18) . . ?
N40 Th2 C41 51.51(16) . . ?
N41 Th2 C41 27.75(17) . . ?
N50 Th2 C41 112.77(16) . . ?
Cl1 Th2 C41 161.16(12) . . ?
Cl2 Th2 C41 93.18(13) . . ?
C40 Th2 C41 27.88(17) . . ?
O2 Th2 C51 108.52(15) . . ?
N51 Th2 C51 27.72(16) . . ?
N40 Th2 C51 112.92(17) . . ?
N41 Th2 C51 97.06(17) . . ?
N50 Th2 C51 50.98(17) . . ?
Cl1 Th2 C51 73.51(12) . . ?
Cl2 Th2 C51 139.36(11) . . ?
C40 Th2 C51 133.18(17) . . ?
C41 Th2 C51 123.73(17) . . ?
O2 Th2 C50 131.34(15) . . ?
N51 Th2 C50 50.51(15) . . ?
N40 Th2 C50 96.92(17) . . ?
N41 Th2 C50 111.01(16) . . ?
N50 Th2 C50 27.33(17) . . ?
Cl1 Th2 C50 67.74(12) . . ?
Cl2 Th2 C50 115.97(11) . . ?
C40 Th2 C50 124.06(17) . . ?
C41 Th2 C50 130.98(17) . . ?
C51 Th2 C50 27.03(15) . . ?
Th1 Cl2 Th2 103.64(4) . . ?
Th1 Cl1 Th2 103.77(4) . . ?
C66 O1 Th1 176.0(3) . . ?
C78 O2 Th2 175.4(4) . . ?
C34 N21 C21 124.2(4) . . ?
C34 N21 Th1 138.6(4) . . ?
C21 N21 Th1 97.3(3) . . ?
C27 N20 C20 124.9(4) . . ?
C27 N20 Th1 138.7(4) . . ?
C20 N20 Th1 96.3(3) . . ?
C62 N41 C41 125.4(5) . . ?
C62 N41 Th2 136.5(4) . . ?
C41 N41 Th2 97.5(3) . . ?
C29 N10 C10 123.2(4) . . ?
C29 N10 Th1 138.2(4) . . ?
C10 N10 Th1 98.6(3) . . ?
C32 N11 C11 123.7(4) . . ?
C32 N11 Th1 137.6(3) . . ?
C11 N11 Th1 98.6(3) . . ?
C22 C21 N21 125.3(5) . . ?
C22 C21 C20 118.7(5) . . ?
N21 C21 C20 115.4(5) . . ?
C22 C21 Th1 134.4(4) . . ?
N21 C21 Th1 54.7(2) . . ?
C20 C21 Th1 75.7(3) . . ?
C59 N40 C40 125.1(5) . . ?
C59 N40 Th2 138.5(4) . . ?
C40 N40 Th2 96.4(3) . . ?
C64 N51 C51 122.3(5) . . ?
C64 N51 Th2 138.2(5) . . ?
C51 N51 Th2 99.4(3) . . ?
O2 C78 C83 118.7(5) . . ?
O2 C78 C79 118.3(5) . . ?
C83 C78 C79 122.9(5) . . ?
C55 C50 C51 118.2(6) . . ?
C55 C50 N50 124.4(5) . . ?
C51 C50 N50 116.7(5) . . ?
C55 C50 Th2 137.5(4) . . ?
C51 C50 Th2 75.2(3) . . ?
N50 C50 Th2 53.4(3) . . ?
O1 C66 C71 119.8(5) . . ?
O1 C66 C67 119.3(5) . . ?
C71 C66 C67 120.9(5) . . ?
C70 C71 C66 118.2(5) . . ?
C70 C71 C75 121.1(5) . . ?
C66 C71 C75 120.6(5) . . ?
N10 C29 C28 122.2(5) . . ?
N10 C29 C30 121.6(5) . . ?
C28 C29 C30 116.2(5) . . ?
N11 C32 C33 120.8(5) . . ?
N11 C32 C31 122.5(5) . . ?
C33 C32 C31 116.6(5) . . ?
C25 C20 N20 124.6(5) . . ?
C25 C20 C21 119.1(5) . . ?
N20 C20 C21 115.9(5) . . ?
C25 C20 Th1 134.3(4) . . ?
N20 C20 Th1 55.4(2) . . ?
C21 C20 Th1 76.7(3) . . ?
C12 C11 N11 124.8(5) . . ?
C12 C11 C10 118.9(5) . . ?
N11 C11 C10 115.9(4) . . ?
C12 C11 Th1 137.4(3) . . ?
N11 C11 Th1 54.0(2) . . ?
C10 C11 Th1 75.0(3) . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N41 C62 C63 122.2(6) . . ?
N41 C62 C61 120.4(7) . . ?
C63 C62 C61 117.3(6) . . ?
C15 C10 C11 119.2(5) . . ?
C15 C10 N10 124.4(5) . . ?
C11 C10 N10 116.0(4) . . ?
C15 C10 Th1 134.2(4) . . ?
C11 C10 Th1 77.9(3) . . ?
N10 C10 Th1 53.5(2) . . ?
C45 C40 N40 124.5(6) . . ?
C45 C40 C41 120.0(6) . . ?
N40 C40 C41 115.3(6) . . ?
C45 C40 Th2 134.4(4) . . ?
N40 C40 Th2 55.2(3) . . ?
C41 C40 Th2 77.0(3) . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C71 C75 C76 113.3(5) . . ?
C71 C75 C77 110.8(5) . . ?
C76 C75 C77 110.0(5) . . ?
C71 C75 H75 107.5 . . ?
C76 C75 H75 107.5 . . ?
C77 C75 H75 107.5 . . ?
N41 C41 C42 126.2(6) . . ?
N41 C41 C40 115.8(5) . . ?
C42 C41 C40 117.6(6) . . ?
N41 C41 Th2 54.7(3) . . ?
C42 C41 Th2 136.8(4) . . ?
C40 C41 Th2 75.2(3) . . ?
N20 C27 C28 121.3(5) . . ?
N20 C27 C26 121.5(5) . . ?
C28 C27 C26 117.0(5) . . ?
C57 N50 C50 124.8(5) . . ?
C57 N50 Th2 135.9(4) . . ?
C50 N50 Th2 99.3(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C28 C27 128.3(5) . . ?
C29 C28 H28 115.9 . . ?
C27 C28 H28 115.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C80 C79 C78 115.8(7) . . ?
C80 C79 C84 124.3(7) . . ?
C78 C79 C84 119.5(6) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C34 C33 C32 129.3(5) . . ?
C34 C33 H33 115.3 . . ?
C32 C33 H33 115.3 . . ?
N40 C59 C58 121.7(6) . . ?
N40 C59 C60 121.3(6) . . ?
C58 C59 C60 116.9(5) . . ?
C69 C68 C67 121.4(6) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C68 C67 C66 118.1(5) . . ?
C68 C67 C72 121.0(5) . . ?
C66 C67 C72 120.9(5) . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N21 C34 C33 121.9(5) . . ?
N21 C34 C35 121.1(5) . . ?
C33 C34 C35 116.8(5) . . ?
C82 C83 C78 118.5(6) . . ?
C82 C83 C87 119.9(6) . . ?
C78 C83 C87 121.6(5) . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C52 C51 C50 119.6(6) . . ?
C52 C51 N51 124.1(6) . . ?
C50 C51 N51 115.7(6) . . ?
C52 C51 Th2 133.9(4) . . ?
C50 C51 Th2 77.7(3) . . ?
N51 C51 Th2 52.8(3) . . ?
C64 C63 C62 128.2(6) . . ?
C64 C63 H63 115.9 . . ?
C62 C63 H63 115.9 . . ?
C67 C72 C74 109.8(5) . . ?
C67 C72 C73 112.8(6) . . ?
C74 C72 C73 106.8(6) . . ?
C67 C72 H72 109.1 . . ?
C74 C72 H72 109.1 . . ?
C73 C72 H72 109.1 . . ?
C44 C45 C40 120.8(7) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
C14 C15 C10 120.7(5) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
N51 C64 C63 121.9(6) . . ?
N51 C64 C65 121.0(6) . . ?
C63 C64 C65 117.1(6) . . ?
N50 C57 C58 123.1(6) . . ?
N50 C57 C56 120.6(6) . . ?
C58 C57 C56 116.2(6) . . ?
C85 C84 C86 111.5(8) . . ?
C85 C84 C79 115.3(7) . . ?
C86 C84 C79 104.6(7) . . ?
C85 C84 H84 108.4 . . ?
C86 C84 H84 108.4 . . ?
C79 C84 H84 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C54 C55 C50 120.6(6) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
C70 C69 C68 119.9(6) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C57 C58 C59 128.6(6) . . ?
C57 C58 H58 115.7 . . ?
C59 C58 H58 115.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C54 C53 C52 118.9(7) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C51 C52 C53 121.6(6) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C89 C87 C88 109.8(7) . . ?
C89 C87 C83 114.2(6) . . ?
C88 C87 C83 110.9(7) . . ?
C89 C87 H87 107.2 . . ?
C88 C87 H87 107.2 . . ?
C83 C87 H87 107.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C24 C25 C20 120.5(6) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C69 C70 C71 121.3(6) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 H70 119.3 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C53 C54 C55 121.0(6) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C43 C42 C41 121.2(7) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C81 C82 C83 120.6(8) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C45 C44 C43 119.3(7) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C82 C81 C80 120.3(7) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C42 C43 C44 121.0(7) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C81 C80 C79 121.8(7) . . ?
C81 C80 H80 119.1 . . ?
C79 C80 H80 119.1 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C105 C104 C103 108.2(13) . . ?
C105 C104 H10A 110.1 . . ?
C103 C104 H10A 110.1 . . ?
C105 C104 H10B 110.1 . . ?
C103 C104 H10B 110.1 . . ?
H10A C104 H10B 108.4 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C102 C103 C104 109.9(10) . . ?
C102 C103 H10C 109.7 . . ?
C104 C103 H10C 109.7 . . ?
C102 C103 H10D 109.7 . . ?
C104 C103 H10D 109.7 . . ?
H10C C103 H10D 108.2 . . ?
C104 C105 H10E 109.5 . . ?
C104 C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C104 C105 H10G 109.5 . . ?
H10E C105 H10G 109.5 . . ?
H10F C105 H10G 109.5 . . ?
C203 C202 C201 128.1(18) . . ?
C203 C202 H202 115.9 . . ?
C201 C202 H202 115.9 . . ?
C103 C102 C101 113.4(10) . . ?
C103 C102 H10H 108.9 . . ?
C101 C102 H10H 108.9 . . ?
C103 C102 H10I 108.9 . . ?
C101 C102 H10I 108.9 . . ?
H10H C102 H10I 107.7 . . ?
C202 C201 C200 107.8(13) . . ?
C202 C201 H201 126.1 . . ?
C200 C201 H201 126.1 . . ?
C101 C100 H10J 109.5 . . ?
C101 C100 H10K 109.5 . . ?
H10J C100 H10K 109.5 . . ?
C101 C100 H10L 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
C102 C101 C100 113.0(10) . . ?
C102 C101 H10M 109.0 . . ?
C100 C101 H10M 109.0 . . ?
C102 C101 H10N 109.0 . . ?
C100 C101 H10N 109.0 . . ?
H10M C101 H10N 107.8 . . ?
C204 C205 C200 113.4(15) . . ?
C204 C205 H205 123.3 . . ?
C200 C205 H205 123.3 . . ?
C202 C203 C204 119(3) . . ?
C202 C203 H203 120.6 . . ?
C204 C203 H203 120.6 . . ?
C201 C200 C205 128.5(12) . . ?
C201 C200 H200 115.7 . . ?
C205 C200 H200 115.7 . . ?
C205 C204 C203 123(3) . . ?
C205 C204 H204 118.7 . . ?
C203 C204 H204 118.7 . . ?

_refine_diff_density_max         3.410
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_shelx_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 1488210'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2017-09-14 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            'C30 H42 K2 N4 O4'
_chemical_formula_weight         600.87

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'
K K 0.2009 0.2494 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   20.755(2)
_cell_length_b                   34.796(4)
_cell_length_c                   19.435(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.070(2)
_cell_angle_gamma                90
_cell_volume                     12268(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7335
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      25.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             5120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.349
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99919
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.170
_diffrn_reflns_theta_max         25.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11304
_reflns_number_gt                7335
_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 ApexII suite, 2015'
_computing_cell_refinement       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0657P)²+19.5485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11304
_refine_ls_number_parameters     741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1485
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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_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
C10 C 0.55960(18) 0.95696(8) 0.41301(18) 0.0201(7) Uani 1 1 d . . . . .
C10A C 0.51970(19) 0.71250(9) 0.40076(18) 0.0236(7) Uani 1 1 d . . . . .
C10B C 0.44251(18) 0.45949(8) 0.35243(18) 0.0211(7) Uani 1 1 d . . . . .
C10C C 0.35019(17) 0.20711(8) 0.14928(17) 0.0164(7) Uani 1 1 d . . . . .
C11 C 0.62168(17) 0.95774(8) 0.39936(17) 0.0186(7) Uani 1 1 d . . . . .
C11A C 0.59326(18) 0.71333(8) 0.41070(17) 0.0211(7) Uani 1 1 d . . . . .
C11B C 0.37910(18) 0.46059(8) 0.27484(18) 0.0215(7) Uani 1 1 d . . . . .
C11C C 0.35859(17) 0.20740(8) 0.22698(17) 0.0181(7) Uani 1 1 d . . . . .
C12 C 0.68911(18) 0.97150(8) 0.45856(17) 0.0218(7) Uani 1 1 d . . . . .
H12 H 0.7298 0.9727 0.4490 0.026 Uiso 1 1 calc R U . . .
C12A C 0.6501(2) 0.72722(9) 0.48209(19) 0.0270(8) Uani 1 1 d . . . . .
H12A H 0.6988 0.7282 0.4894 0.032 Uiso 1 1 calc R U . . .
C12B C 0.31262(18) 0.47440(9) 0.2666(2) 0.0245(7) Uani 1 1 d . . . . .
H12B H 0.2709 0.4757 0.2155 0.029 Uiso 1 1 calc R U . . .
C12C C 0.30105(17) 0.22187(8) 0.23714(18) 0.0205(7) Uani 1 1 d . . . . .
H12C H 0.3064 0.2227 0.2885 0.025 Uiso 1 1 calc R U . . .
C13 C 0.69843(18) 0.98338(9) 0.53072(19) 0.0240(8) Uani 1 1 d . . . . .
H13 H 0.7452 0.9922 0.5703 0.029 Uiso 1 1 calc R U . . .
C13A C 0.6375(2) 0.73951(9) 0.54227(19) 0.0315(9) Uani 1 1 d . . . . .
H13A H 0.6774 0.7487 0.5900 0.038 Uiso 1 1 calc R U . . .
C13B C 0.3054(2) 0.48638(9) 0.3308(2) 0.0291(8) Uani 1 1 d . . . . .
H13B H 0.2593 0.4953 0.3235 0.035 Uiso 1 1 calc R U . . .
C13C C 0.23604(18) 0.23512(8) 0.17388(19) 0.0226(7) Uani 1 1 d . . . . .
H13C H 0.1974 0.2446 0.1822 0.027 Uiso 1 1 calc R U . . .
C14 C 0.63923(19) 0.98233(8) 0.54492(18) 0.0235(8) Uani 1 1 d . . . . .
H14 H 0.6453 0.9903 0.5945 0.028 Uiso 1 1 calc R U . . .
C14A C 0.5675(2) 0.73849(9) 0.53325(19) 0.0316(9) Uani 1 1 d . . . . .
H14A H 0.5589 0.7468 0.5747 0.038 Uiso 1 1 calc R U . . .
C14B C 0.3659(2) 0.48521(9) 0.4050(2) 0.0281(8) Uani 1 1 d . . . . .
H14B H 0.3617 0.4935 0.4493 0.034 Uiso 1 1 calc R U . . .
C14C C 0.22777(18) 0.23446(8) 0.09935(19) 0.0224(7) Uani 1 1 d . . . . .
H14C H 0.1833 0.2434 0.0561 0.027 Uiso 1 1 calc R U . . .
C15 C 0.57088(18) 0.96960(8) 0.48644(18) 0.0213(7) Uani 1 1 d . . . . .
H15 H 0.5305 0.9695 0.4966 0.026 Uiso 1 1 calc R U . . .
C15A C 0.5098(2) 0.72529(9) 0.46318(19) 0.0277(8) Uani 1 1 d . . . . .
H15A H 0.4616 0.7249 0.4573 0.033 Uiso 1 1 calc R U . . .
C15B C 0.43286(19) 0.47194(9) 0.41494(19) 0.0247(8) Uani 1 1 d . . . . .
H15B H 0.4739 0.4713 0.4666 0.030 Uiso 1 1 calc R U . . .
C15C C 0.28398(17) 0.22086(8) 0.08709(18) 0.0206(7) Uani 1 1 d . . . . .
H15C H 0.2776 0.2208 0.0352 0.025 Uiso 1 1 calc R U . . .
C28 C 0.36916(18) 0.92303(9) 0.27633(18) 0.0221(7) Uani 1 1 d . . . . .
H28 H 0.3313 0.9114 0.2833 0.026 Uiso 1 1 calc R U . . .
C28A C 0.34701(18) 0.67800(9) 0.22946(19) 0.0236(7) Uani 1 1 d . . . . .
H28A H 0.3038 0.6658 0.2238 0.028 Uiso 1 1 calc R U . . .
C28B C 0.63329(18) 0.42627(9) 0.41263(18) 0.0229(7) Uani 1 1 d . . . . .
H28B H 0.6711 0.4145 0.4587 0.027 Uiso 1 1 calc R U . . .
C28C C 0.48323(17) 0.17093(8) 0.08790(17) 0.0185(7) Uani 1 1 d . . . . .
H28C H 0.4788 0.1581 0.0427 0.022 Uiso 1 1 calc R U . . .
C29 C 0.43410(17) 0.93149(8) 0.34688(18) 0.0184(7) Uani 1 1 d . . . . .
C29A C 0.40245(18) 0.68440(9) 0.30834(19) 0.0217(7) Uani 1 1 d . . . . .
C29B C 0.56684(18) 0.43281(9) 0.41440(18) 0.0215(7) Uani 1 1 d . . . . .
C29C C 0.41505(17) 0.17942(8) 0.08511(17) 0.0171(7) Uani 1 1 d . . . . .
C30 C 0.43348(19) 0.91847(9) 0.42084(18) 0.0261(8) Uani 1 1 d . . . . .
H30G H 0.4818 0.9078 0.4579 0.039 Uiso 1 1 calc R U . . .
H30H H 0.3956 0.8987 0.4074 0.039 Uiso 1 1 calc R U . . .
H30I H 0.4226 0.9404 0.4451 0.039 Uiso 1 1 calc R U . . .
C30A C 0.38992(19) 0.66465(9) 0.37120(19) 0.0261(8) Uani 1 1 d . . . . .
H30D H 0.4368 0.6544 0.4126 0.039 Uiso 1 1 calc R U . . .
H30E H 0.3546 0.6436 0.3472 0.039 Uiso 1 1 calc R U . . .
H30F H 0.3704 0.6833 0.3941 0.039 Uiso 1 1 calc R U . . .
C30B C 0.56478(19) 0.41639(9) 0.48564(19) 0.0285(8) Uani 1 1 d . . . . .
H30J H 0.5796 0.4362 0.5263 0.043 Uiso 1 1 calc R U . . .
H30K H 0.5988 0.3946 0.5064 0.043 Uiso 1 1 calc R U . . .
H30L H 0.5146 0.4077 0.4702 0.043 Uiso 1 1 calc R U . . .
C30C C 0.34657(17) 0.16487(9) 0.01276(17) 0.0228(7) Uani 1 1 d . . . . .
H30A H 0.3115 0.1548 0.0284 0.034 Uiso 1 1 calc R U . . .
H30B H 0.3604 0.1444 -0.0122 0.034 Uiso 1 1 calc R U . . .
H30C H 0.3237 0.1860 -0.0246 0.034 Uiso 1 1 calc R U . . .
C31 C 0.71661(18) 0.90756(9) 0.36440(18) 0.0244(7) Uani 1 1 d . . . . .
H31G H 0.7610 0.9226 0.3774 0.037 Uiso 1 1 calc R U . . .
H31H H 0.7200 0.8826 0.3430 0.037 Uiso 1 1 calc R U . . .
H31I H 0.7124 0.9036 0.4120 0.037 Uiso 1 1 calc R U . . .
C31A C 0.72183(18) 0.67231(9) 0.41585(18) 0.0265(8) Uani 1 1 d . . . . .
H31A H 0.7581 0.6931 0.4387 0.040 Uiso 1 1 calc R U . . .
H31B H 0.7436 0.6508 0.4018 0.040 Uiso 1 1 calc R U . . .
H31C H 0.7073 0.6637 0.4544 0.040 Uiso 1 1 calc R U . . .
C31B C 0.27203(17) 0.41848(9) 0.12934(19) 0.0252(8) Uani 1 1 d . . . . .
H31J H 0.2745 0.4100 0.1786 0.038 Uiso 1 1 calc R U . . .
H31K H 0.2589 0.3967 0.0930 0.038 Uiso 1 1 calc R U . . .
H31L H 0.2346 0.4386 0.1054 0.038 Uiso 1 1 calc R U . . .
C31C C 0.38388(18) 0.16159(9) 0.36879(18) 0.0236(7) Uani 1 1 d . . . . .
H31D H 0.3701 0.1805 0.3967 0.035 Uiso 1 1 calc R U . . .
H31E H 0.4029 0.1384 0.4011 0.035 Uiso 1 1 calc R U . . .
H31F H 0.3405 0.1550 0.3187 0.035 Uiso 1 1 calc R U . . .
C32 C 0.64916(17) 0.92898(8) 0.30352(18) 0.0196(7) Uani 1 1 d . . . . .
C32A C 0.65422(17) 0.68690(9) 0.34237(18) 0.0204(7) Uani 1 1 d . . . . .
C32B C 0.34681(17) 0.43427(8) 0.14627(18) 0.0194(7) Uani 1 1 d . . . . .
C32C C 0.44298(17) 0.17840(8) 0.35311(17) 0.0184(7) Uani 1 1 d . . . . .
C100 C 0.46396(19) 1.06216(10) 0.3524(2) 0.0307(8) Uani 1 1 d . . . . .
H100 H 0.4670 1.0368 0.3756 0.046 Uiso 1 1 calc R U . . .
H101 H 0.4171 1.0645 0.3033 0.046 Uiso 1 1 calc R U . . .
H102 H 0.4668 1.0821 0.3894 0.046 Uiso 1 1 calc R U . . .
C101 C 0.59290(18) 1.06540(9) 0.40585(18) 0.0243(8) Uani 1 1 d . . . . .
H10A H 0.5972 1.0414 0.4350 0.029 Uiso 1 1 calc R U . . .
H10B H 0.5975 1.0874 0.4403 0.029 Uiso 1 1 calc R U . . .
C102 C 0.65281(18) 1.06709(9) 0.38415(19) 0.0251(8) Uani 1 1 d . . . . .
H10C H 0.7014 1.0647 0.4322 0.030 Uiso 1 1 calc R U . . .
H10D H 0.6474 1.0454 0.3487 0.030 Uiso 1 1 calc R U . . .
C103 C 0.71329(19) 1.10922(10) 0.3395(2) 0.0346(9) Uani 1 1 d . . . . .
H10E H 0.7567 1.1089 0.3921 0.052 Uiso 1 1 calc R U . . .
H10F H 0.7094 1.1344 0.3151 0.052 Uiso 1 1 calc R U . . .
H10G H 0.7182 1.0891 0.3070 0.052 Uiso 1 1 calc R U . . .
C200 C 0.4109(3) 0.83521(13) 0.0853(2) 0.0599(13) Uani 1 1 d . . . . .
H20F H 0.4115 0.8587 0.0578 0.090 Uiso 1 1 calc R U . . .
H20G H 0.3763 0.8383 0.1057 0.090 Uiso 1 1 calc R U . . .
H20H H 0.3955 0.8135 0.0487 0.090 Uiso 1 1 calc R U . . .
C201 C 0.5349(3) 0.82172(12) 0.1270(2) 0.0568(13) Uani 1 1 d . . . . .
H20A H 0.5393 0.8451 0.1005 0.068 Uiso 1 1 calc R U . . .
H20B H 0.5177 0.8006 0.0880 0.068 Uiso 1 1 calc R U . . .
C202 C 0.6055(3) 0.81219(18) 0.1888(3) 0.092(2) Uani 1 1 d . . . . .
H200 H 0.6241 0.7913 0.1686 0.111 Uiso 1 1 calc R U . . .
H201 H 0.6373 0.8348 0.1962 0.111 Uiso 1 1 calc R U . . .
C203 C 0.6875(3) 0.79144(13) 0.3144(2) 0.0569(12) Uani 1 1 d . . . . .
H20C H 0.6854 0.7652 0.3317 0.085 Uiso 1 1 calc R U . . .
H20D H 0.7037 0.8091 0.3590 0.085 Uiso 1 1 calc R U . . .
H20E H 0.7224 0.7923 0.2940 0.085 Uiso 1 1 calc R U . . .
C300 C 0.4209(2) 0.56601(10) 0.3164(2) 0.0308(8) Uani 1 1 d . . . . .
H30Q H 0.4007 0.5899 0.3251 0.046 Uiso 1 1 calc R U . . .
H30R H 0.4711 0.5621 0.3598 0.046 Uiso 1 1 calc R U . . .
H30S H 0.3898 0.5443 0.3140 0.046 Uiso 1 1 calc R U . . .
C301 C 0.35189(19) 0.57484(10) 0.1791(2) 0.0304(8) Uani 1 1 d . . . . .
H30O H 0.3315 0.5994 0.1857 0.036 Uiso 1 1 calc R U . . .
H30P H 0.3182 0.5539 0.1756 0.036 Uiso 1 1 calc R U . . .
C302 C 0.3580(2) 0.57600(10) 0.1054(2) 0.0344(9) Uani 1 1 d . . . . .
H30M H 0.3786 0.5514 0.0990 0.041 Uiso 1 1 calc R U . . .
H30N H 0.3085 0.5794 0.0591 0.041 Uiso 1 1 calc R U . . .
C303 C 0.4032(2) 0.61324(10) 0.03675(19) 0.0314(8) Uani 1 1 d . . . . .
H300 H 0.4178 0.5897 0.0204 0.047 Uiso 1 1 calc R U . . .
H302 H 0.4376 0.6340 0.0430 0.047 Uiso 1 1 calc R U . . .
H301 H 0.3533 0.6205 -0.0034 0.047 Uiso 1 1 calc R U . . .
C400 C 0.3716(2) 0.36026(11) 0.3288(3) 0.0457(11) Uani 1 1 d . . . . .
H40C H 0.3182 0.3622 0.3080 0.069 Uiso 1 1 calc R U . . .
H40D H 0.3952 0.3841 0.3563 0.069 Uiso 1 1 calc R U . . .
H40E H 0.3909 0.3387 0.3657 0.069 Uiso 1 1 calc R U . . .
C401 C 0.3490(2) 0.32149(10) 0.2204(3) 0.0461(11) Uani 1 1 d . . . . .
H401 H 0.2965 0.3225 0.2070 0.055 Uiso 1 1 calc R U . . .
H400 H 0.3709 0.2978 0.2513 0.055 Uiso 1 1 calc R U . . .
C402 C 0.35448(19) 0.32046(10) 0.1469(2) 0.0399(10) Uani 1 1 d . . . . .
H40A H 0.3254 0.2986 0.1137 0.048 Uiso 1 1 calc R U . . .
H40B H 0.3340 0.3445 0.1168 0.048 Uiso 1 1 calc R U . . .
C403 C 0.4360(2) 0.31143(11) 0.0974(2) 0.0467(11) Uani 1 1 d . . . . .
H40F H 0.4133 0.2870 0.0722 0.070 Uiso 1 1 calc R U . . .
H40G H 0.4883 0.3112 0.1120 0.070 Uiso 1 1 calc R U . . .
H40H H 0.4112 0.3326 0.0608 0.070 Uiso 1 1 calc R U . . .
N10 N 0.49194(14) 0.94748(7) 0.34752(14) 0.0187(6) Uani 1 1 d . . . . .
N10A N 0.46326(15) 0.70333(7) 0.32593(15) 0.0231(6) Uani 1 1 d . . . . .
N10B N 0.50908(14) 0.45015(7) 0.35550(14) 0.0199(6) Uani 1 1 d . . . . .
N10C N 0.41301(14) 0.19716(7) 0.14415(14) 0.0182(6) Uani 1 1 d . . . . .
N11 N 0.60739(14) 0.94951(7) 0.32285(14) 0.0203(6) Uani 1 1 d . . . . .
N11A N 0.59876(14) 0.70387(7) 0.34413(15) 0.0203(6) Uani 1 1 d . . . . .
N11B N 0.39238(14) 0.45160(7) 0.21236(15) 0.0197(6) Uani 1 1 d . . . . .
N11C N 0.42865(14) 0.19736(7) 0.28854(14) 0.0183(6) Uani 1 1 d . . . . .
K1 K 0.5000 1.00039(3) 0.2500 0.0191(2) Uani 1 2 d S T P . .
K1A K 0.5000 0.75835(3) 0.2500 0.0270(2) Uani 1 2 d S T P . .
K1B K 0.5000 0.50298(3) 0.2500 0.0212(2) Uani 1 2 d S T P . .
K1C K 0.5000 0.25004(3) 0.2500 0.0192(2) Uani 1 2 d S T P . .
K2 K 0.5000 0.88999(3) 0.2500 0.0193(2) Uani 1 2 d S T P . .
K2A K 0.5000 0.64396(3) 0.2500 0.0169(2) Uani 1 2 d S T P . .
K2B K 0.5000 0.39088(3) 0.2500 0.0178(2) Uani 1 2 d S T P . .
K2C K 0.5000 0.13777(2) 0.2500 0.0161(2) Uani 1 2 d S T P . .
O100 O 0.52348(12) 1.06671(6) 0.33637(12) 0.0236(5) Uani 1 1 d . . . . .
O101 O 0.64911(12) 1.10238(6) 0.34596(13) 0.0273(5) Uani 1 1 d . . . . .
O200 O 0.48260(18) 0.82818(9) 0.14879(16) 0.0680(10) Uani 1 1 d . . . . .
O201 O 0.6182(2) 0.80216(16) 0.2556(2) 0.130(2) Uani 1 1 d . . . . .
O300 O 0.42260(12) 0.56860(6) 0.24407(13) 0.0286(5) Uani 1 1 d . . . . .
O301 O 0.40436(12) 0.60678(6) 0.10954(12) 0.0267(5) Uani 1 1 d . . . . .
O400 O 0.38659(13) 0.35426(6) 0.26613(15) 0.0335(6) Uani 1 1 d . . . . .
O401 O 0.42920(13) 0.31644(6) 0.16582(13) 0.0291(6) 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
C10 C15 1.400(4) . ?
C10 N10 1.401(4) . ?
C10 C11 1.436(4) . ?
C10 K1 3.169(3) . ?
C10A N10A 1.390(4) . ?
C10A C15A 1.398(4) . ?
C10A C11A 1.443(4) . ?
C10A K1A 3.183(3) . ?
C10B N10B 1.392(4) . ?
C10B C15B 1.393(4) . ?
C10B C11B 1.442(4) . ?
C10B K1B 3.160(3) . ?
C10C N10C 1.399(4) . ?
C10C C15C 1.402(4) . ?
C10C C11C 1.433(4) . ?
C10C K1C 3.133(3) . ?
C11 C12 1.395(4) . ?
C11 N11 1.397(4) . ?
C11 K1 3.144(3) . ?
C11A N11A 1.392(4) . ?
C11A C12A 1.400(4) . ?
C11A K1A 3.175(3) . ?
C11B C12B 1.395(4) . ?
C11B N11B 1.405(4) . ?
C11B K1B 3.143(3) . ?
C11C C12C 1.396(4) . ?
C11C N11C 1.406(4) . ?
C11C K1C 3.121(3) . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C12A C13A 1.384(4) . ?
C12A H12A 0.9500 . ?
C12B C13B 1.389(4) . ?
C12B H12B 0.9500 . ?
C12C C13C 1.390(4) . ?
C12C H12C 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C13A C14A 1.377(5) . ?
C13A H13A 0.9500 . ?
C13B C14B 1.378(5) . ?
C13B H13B 0.9500 . ?
C13C C14C 1.373(4) . ?
C13C H13C 0.9500 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C14A C15A 1.384(5) . ?
C14A H14A 0.9500 . ?
C14B C15B 1.386(5) . ?
C14B H14B 0.9500 . ?
C14C C15C 1.383(4) . ?
C14C H14C 0.9500 . ?
C15 H15 0.9500 . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
C15C H15C 0.9500 . ?
C28 C29 1.410(4) . ?
C28 C32 1.422(4) 2_655 ?
C28 K2 3.211(3) . ?
C28 H28 0.9500 . ?
C28A C29A 1.418(4) . ?
C28A C32A 1.418(4) 2_655 ?
C28A K2A 3.227(3) . ?
C28A H28A 0.9500 . ?
C28B C29B 1.415(4) . ?
C28B C32B 1.420(4) 2_655 ?
C28B K2B 3.265(3) . ?
C28B H28B 0.9500 . ?
C28C C29C 1.420(4) . ?
C28C C32C 1.422(4) 2_655 ?
C28C K2C 3.211(3) . ?
C28C H28C 0.9500 . ?
C29 N10 1.318(4) . ?
C29 C30 1.513(4) . ?
C29 K2 3.163(3) . ?
C29A N10A 1.313(4) . ?
C29A C30A 1.530(4) . ?
C29A K2A 3.098(3) . ?
C29B N10B 1.333(4) . ?
C29B C30B 1.518(4) . ?
C29B K2B 3.155(3) . ?
C29C N10C 1.322(4) . ?
C29C C30C 1.520(4) . ?
C29C K2C 3.160(3) . ?
C30 H30G 0.9800 . ?
C30 H30H 0.9800 . ?
C30 H30I 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C30B H30J 0.9800 . ?
C30B H30K 0.9800 . ?
C30B H30L 0.9800 . ?
C30C H30A 0.9800 . ?
C30C H30B 0.9800 . ?
C30C H30C 0.9800 . ?
C31 C32 1.518(4) . ?
C31 H31G 0.9800 . ?
C31 H31H 0.9800 . ?
C31 H31I 0.9800 . ?
C31A C32A 1.523(4) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B C32B 1.524(4) . ?
C31B H31J 0.9800 . ?
C31B H31K 0.9800 . ?
C31B H31L 0.9800 . ?
C31C C32C 1.517(4) . ?
C31C H31D 0.9800 . ?
C31C H31E 0.9800 . ?
C31C H31F 0.9800 . ?
C32 N11 1.311(4) . ?
C32 C28 1.422(4) 2_655 ?
C32 K2 3.062(3) . ?
C32A N11A 1.309(4) . ?
C32A C28A 1.418(4) 2_655 ?
C32A K2A 3.181(3) . ?
C32B N11B 1.314(4) . ?
C32B C28B 1.421(4) 2_655 ?
C32B K2B 3.197(3) . ?
C32C N11C 1.317(4) . ?
C32C C28C 1.422(4) 2_655 ?
C32C K2C 3.118(3) . ?
C100 O100 1.422(4) . ?
C100 H100 0.9800 . ?
C100 H101 0.9800 . ?
C100 H102 0.9800 . ?
C101 O100 1.418(4) . ?
C101 C102 1.496(4) . ?
C101 K1 3.512(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 O101 1.418(4) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 O101 1.417(4) . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C200 O200 1.418(5) . ?
C200 H20F 0.9800 . ?
C200 H20G 0.9800 . ?
C200 H20H 0.9800 . ?
C201 O200 1.361(5) . ?
C201 C202 1.410(7) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 O201 1.244(5) . ?
C202 K1A 3.501(6) . ?
C202 H200 0.9900 . ?
C202 H201 0.9900 . ?
C203 O201 1.383(5) . ?
C203 H20C 0.9800 . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C300 O300 1.426(4) . ?
C300 H30Q 0.9800 . ?
C300 H30R 0.9800 . ?
C300 H30S 0.9800 . ?
C301 O300 1.413(4) . ?
C301 C302 1.499(5) . ?
C301 H30O 0.9900 . ?
C301 H30P 0.9900 . ?
C302 O301 1.415(4) . ?
C302 H30M 0.9900 . ?
C302 H30N 0.9900 . ?
C303 O301 1.421(4) . ?
C303 H300 0.9800 . ?
C303 H302 0.9800 . ?
C303 H301 0.9800 . ?
C400 O400 1.413(4) . ?
C400 H40C 0.9800 . ?
C400 H40D 0.9800 . ?
C400 H40E 0.9800 . ?
C401 O400 1.423(4) . ?
C401 C402 1.488(5) . ?
C401 H401 0.9900 . ?
C401 H400 0.9900 . ?
C402 O401 1.416(4) . ?
C402 H40A 0.9900 . ?
C402 H40B 0.9900 . ?
C403 O401 1.414(4) . ?
C403 H40F 0.9800 . ?
C403 H40G 0.9800 . ?
C403 H40H 0.9800 . ?
N10 K1 2.705(2) . ?
N10 K2 2.816(2) . ?
N10A K1A 2.742(3) . ?
N10A K2A 2.850(3) . ?
N10B K1B 2.691(2) . ?
N10B K2B 2.849(2) . ?
N10C K1C 2.696(2) . ?
N10C K2C 2.855(2) . ?
N11 K1 2.653(3) . ?
N11 K2 2.863(3) . ?
N11A K1A 2.738(3) . ?
N11A K2A 2.872(3) . ?
N11B K1B 2.671(3) . ?
N11B K2B 2.898(3) . ?
N11C K1C 2.682(2) . ?
N11C K2C 2.851(2) . ?
K1 N11 2.653(3) 2_655 ?
K1 N10 2.705(2) 2_655 ?
K1 O100 2.754(2) . ?
K1 O100 2.754(2) 2_655 ?
K1 C11 3.144(3) 2_655 ?
K1 C10 3.169(3) 2_655 ?
K1 C100 3.254(3) 2_655 ?
K1 C101 3.512(3) 2_655 ?
K1A N11A 2.738(3) 2_655 ?
K1A N10A 2.742(3) 2_655 ?
K1A O201 2.846(4) 2_655 ?
K1A O201 2.846(4) . ?
K1A O200 3.035(3) 2_655 ?
K1A O200 3.035(3) . ?
K1A C11A 3.175(3) 2_655 ?
K1A C10A 3.184(3) 2_655 ?
K1B N11B 2.671(3) 2_655 ?
K1B N10B 2.691(2) 2_655 ?
K1B O300 2.762(2) 2_655 ?
K1B O300 2.762(2) . ?
K1B C11B 3.143(3) 2_655 ?
K1B C10B 3.160(3) 2_655 ?
K1B C300 3.351(3) 2_655 ?
K1B K2B 3.9003(13) . ?
K1C N11C 2.682(2) 2_655 ?
K1C N10C 2.696(2) 2_655 ?
K1C O401 2.799(2) 2_655 ?
K1C O401 2.799(2) . ?
K1C C11C 3.121(3) 2_655 ?
K1C C10C 3.133(3) 2_655 ?
K1C C403 3.360(4) 2_655 ?
K1C K2C 3.9065(13) . ?
K2 N10 2.816(2) 2_655 ?
K2 O200 2.817(3) . ?
K2 O200 2.817(3) 2_655 ?
K2 N11 2.863(3) 2_655 ?
K2 C32 3.062(3) 2_655 ?
K2 C29 3.163(3) 2_655 ?
K2 C28 3.211(3) 2_655 ?
K2A O301 2.793(2) . ?
K2A O301 2.793(2) 2_655 ?
K2A N10A 2.850(3) 2_655 ?
K2A N11A 2.872(3) 2_655 ?
K2A O300 3.048(2) . ?
K2A O300 3.048(2) 2_655 ?
K2A C29A 3.098(3) 2_655 ?
K2A C32A 3.181(3) 2_655 ?
K2B O400 2.825(2) . ?
K2B O400 2.825(2) 2_655 ?
K2B N10B 2.849(2) 2_655 ?
K2B N11B 2.898(3) 2_655 ?
K2B O401 3.035(2) 2_655 ?
K2B O401 3.035(2) . ?
K2B C29B 3.155(3) 2_655 ?
K2B C32B 3.197(3) 2_655 ?
K2C N11C 2.851(2) 2_655 ?
K2C N10C 2.855(2) 2_655 ?
K2C O100 2.894(2) 2_645 ?
K2C O100 2.894(2) 1_545 ?
K2C O101 2.994(2) 2_645 ?
K2C O101 2.994(2) 1_545 ?
K2C C32C 3.118(3) 2_655 ?
K2C C29C 3.160(3) 2_655 ?
O100 K2C 2.894(2) 1_565 ?
O101 K2C 2.994(2) 1_565 ?

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
C15 C10 N10 126.7(3) . . ?
C15 C10 C11 117.5(3) . . ?
N10 C10 C11 115.4(3) . . ?
C15 C10 K1 131.3(2) . . ?
N10 C10 K1 58.13(14) . . ?
C11 C10 K1 75.86(16) . . ?
N10A C10A C15A 125.2(3) . . ?
N10A C10A C11A 116.3(3) . . ?
C15A C10A C11A 118.0(3) . . ?
N10A C10A K1A 59.08(15) . . ?
C15A C10A K1A 129.2(2) . . ?
C11A C10A K1A 76.56(17) . . ?
N10B C10B C15B 126.5(3) . . ?
N10B C10B C11B 115.7(3) . . ?
C15B C10B C11B 117.3(3) . . ?
N10B C10B K1B 57.86(14) . . ?
C15B C10B K1B 131.2(2) . . ?
C11B C10B K1B 76.14(17) . . ?
N10C C10C C15C 125.5(3) . . ?
N10C C10C C11C 115.9(3) . . ?
C15C C10C C11C 118.2(3) . . ?
N10C C10C K1C 59.07(14) . . ?
C15C C10C K1C 129.46(19) . . ?
C11C C10C K1C 76.27(17) . . ?
C12 C11 N11 123.8(3) . . ?
C12 C11 C10 119.0(3) . . ?
N11 C11 C10 116.6(3) . . ?
C12 C11 K1 129.3(2) . . ?
N11 C11 K1 56.92(15) . . ?
C10 C11 K1 77.84(17) . . ?
N11A C11A C12A 126.3(3) . . ?
N11A C11A C10A 115.5(3) . . ?
C12A C11A C10A 117.8(3) . . ?
N11A C11A K1A 59.24(15) . . ?
C12A C11A K1A 128.5(2) . . ?
C10A C11A K1A 77.21(17) . . ?
C12B C11B N11B 125.2(3) . . ?
C12B C11B C10B 118.6(3) . . ?
N11B C11B C10B 115.8(3) . . ?
C12B C11B K1B 129.8(2) . . ?
N11B C11B K1B 57.67(15) . . ?
C10B C11B K1B 77.42(17) . . ?
C12C C11C N11C 124.8(3) . . ?
C12C C11C C10C 118.5(3) . . ?
N11C C11C C10C 116.1(3) . . ?
C12C C11C K1C 128.2(2) . . ?
N11C C11C K1C 58.97(14) . . ?
C10C C11C K1C 77.23(17) . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C13A C12A C11A 122.0(3) . . ?
C13A C12A H12A 119.0 . . ?
C11A C12A H12A 119.0 . . ?
C13B C12B C11B 122.1(3) . . ?
C13B C12B H12B 118.9 . . ?
C11B C12B H12B 118.9 . . ?
C13C C12C C11C 121.6(3) . . ?
C13C C12C H12C 119.2 . . ?
C11C C12C H12C 119.2 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14A C13A C12A 120.3(3) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C14B C13B C12B 119.4(3) . . ?
C14B C13B H13B 120.3 . . ?
C12B C13B H13B 120.3 . . ?
C14C C13C C12C 119.8(3) . . ?
C14C C13C H13C 120.1 . . ?
C12C C13C H13C 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C13A C14A C15A 119.3(3) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A H14A 120.3 . . ?
C13B C14B C15B 119.8(3) . . ?
C13B C14B H14B 120.1 . . ?
C15B C14B H14B 120.1 . . ?
C13C C14C C15C 120.3(3) . . ?
C13C C14C H14C 119.9 . . ?
C15C C14C H14C 119.9 . . ?
C14 C15 C10 122.2(3) . . ?
C14 C15 H15 118.9 . . ?
C10 C15 H15 118.9 . . ?
C14A C15A C10A 122.5(3) . . ?
C14A C15A H15A 118.8 . . ?
C10A C15A H15A 118.8 . . ?
C14B C15B C10B 122.8(3) . . ?
C14B C15B H15B 118.6 . . ?
C10B C15B H15B 118.6 . . ?
C14C C15C C10C 121.6(3) . . ?
C14C C15C H15C 119.2 . . ?
C10C C15C H15C 119.2 . . ?
C29 C28 C32 130.8(3) . 2_655 ?
C29 C28 K2 75.34(17) . . ?
C32 C28 K2 71.14(17) 2_655 . ?
C29 C28 H28 114.6 . . ?
C32 C28 H28 114.6 2_655 . ?
K2 C28 H28 133.8 . . ?
C29A C28A C32A 130.3(3) . 2_655 ?
C29A C28A K2A 72.00(17) . . ?
C32A C28A K2A 75.40(18) 2_655 . ?
C29A C28A H28A 114.8 . . ?
C32A C28A H28A 114.8 2_655 . ?
K2A C28A H28A 131.9 . . ?
C29B C28B C32B 131.0(3) . 2_655 ?
C29B C28B K2B 72.94(17) . . ?
C32B C28B K2B 74.64(17) 2_655 . ?
C29B C28B H28B 114.5 . . ?
C32B C28B H28B 114.5 2_655 . ?
K2B C28B H28B 132.4 . . ?
C29C C28C C32C 131.0(3) . 2_655 ?
C29C C28C K2C 75.13(16) . . ?
C32C C28C K2C 73.37(16) 2_655 . ?
C29C C28C H28C 114.5 . . ?
C32C C28C H28C 114.5 2_655 . ?
K2C C28C H28C 130.9 . . ?
N10 C29 C28 122.2(3) . . ?
N10 C29 C30 123.1(3) . . ?
C28 C29 C30 114.6(3) . . ?
N10 C29 K2 62.80(15) . . ?
C28 C29 K2 79.11(17) . . ?
C30 C29 K2 129.4(2) . . ?
N10A C29A C28A 122.2(3) . . ?
N10A C29A C30A 122.1(3) . . ?
C28A C29A C30A 115.4(3) . . ?
N10A C29A K2A 66.85(16) . . ?
C28A C29A K2A 82.20(18) . . ?
C30A C29A K2A 118.89(19) . . ?
N10B C29B C28B 122.2(3) . . ?
N10B C29B C30B 122.8(3) . . ?
C28B C29B C30B 114.9(3) . . ?
N10B C29B K2B 64.55(15) . . ?
C28B C29B K2B 81.68(18) . . ?
C30B C29B K2B 123.8(2) . . ?
N10C C29C C28C 121.0(3) . . ?
N10C C29C C30C 123.3(3) . . ?
C28C C29C C30C 115.6(3) . . ?
N10C C29C K2C 64.61(15) . . ?
C28C C29C K2C 79.13(16) . . ?
C30C C29C K2C 126.54(18) . . ?
C29 C30 H30G 109.5 . . ?
C29 C30 H30H 109.5 . . ?
H30G C30 H30H 109.5 . . ?
C29 C30 H30I 109.5 . . ?
H30G C30 H30I 109.5 . . ?
H30H C30 H30I 109.5 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29B C30B H30J 109.5 . . ?
C29B C30B H30K 109.5 . . ?
H30J C30B H30K 109.5 . . ?
C29B C30B H30L 109.5 . . ?
H30J C30B H30L 109.5 . . ?
H30K C30B H30L 109.5 . . ?
C29C C30C H30A 109.5 . . ?
C29C C30C H30B 109.5 . . ?
H30A C30C H30B 109.5 . . ?
C29C C30C H30C 109.5 . . ?
H30A C30C H30C 109.5 . . ?
H30B C30C H30C 109.5 . . ?
C32 C31 H31G 109.5 . . ?
C32 C31 H31H 109.5 . . ?
H31G C31 H31H 109.5 . . ?
C32 C31 H31I 109.5 . . ?
H31G C31 H31I 109.5 . . ?
H31H C31 H31I 109.5 . . ?
C32A C31A H31A 109.5 . . ?
C32A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C32A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32B C31B H31J 109.5 . . ?
C32B C31B H31K 109.5 . . ?
H31J C31B H31K 109.5 . . ?
C32B C31B H31L 109.5 . . ?
H31J C31B H31L 109.5 . . ?
H31K C31B H31L 109.5 . . ?
C32C C31C H31D 109.5 . . ?
C32C C31C H31E 109.5 . . ?
H31D C31C H31E 109.5 . . ?
C32C C31C H31F 109.5 . . ?
H31D C31C H31F 109.5 . . ?
H31E C31C H31F 109.5 . . ?
N11 C32 C28 121.9(3) . 2_655 ?
N11 C32 C31 122.1(3) . . ?
C28 C32 C31 115.8(3) 2_655 . ?
N11 C32 K2 68.83(17) . . ?
C28 C32 K2 82.80(18) 2_655 . ?
C31 C32 K2 116.38(19) . . ?
N11A C32A C28A 121.9(3) . 2_655 ?
N11A C32A C31A 123.2(3) . . ?
C28A C32A C31A 114.7(3) 2_655 . ?
N11A C32A K2A 64.54(16) . . ?
C28A C32A K2A 79.04(18) 2_655 . ?
C31A C32A K2A 126.07(19) . . ?
N11B C32B C28B 121.6(3) . 2_655 ?
N11B C32B C31B 123.4(3) . . ?
C28B C32B C31B 114.8(3) 2_655 . ?
N11B C32B K2B 65.00(16) . . ?
C28B C32B K2B 80.00(18) 2_655 . ?
C31B C32B K2B 124.20(19) . . ?
N11C C32C C28C 121.0(3) . 2_655 ?
N11C C32C C31C 123.6(3) . . ?
C28C C32C C31C 115.3(3) 2_655 . ?
N11C C32C K2C 66.12(15) . . ?
C28C C32C K2C 80.72(16) 2_655 . ?
C31C C32C K2C 123.41(18) . . ?
O100 C100 H100 109.5 . . ?
O100 C100 H101 109.5 . . ?
H100 C100 H101 109.5 . . ?
O100 C100 H102 109.5 . . ?
H100 C100 H102 109.5 . . ?
H101 C100 H102 109.5 . . ?
O100 C101 C102 109.2(2) . . ?
O100 C101 K1 47.27(13) . . ?
C102 C101 K1 88.02(18) . . ?
O100 C101 H10A 109.8 . . ?
C102 C101 H10A 109.8 . . ?
K1 C101 H10A 78.9 . . ?
O100 C101 H10B 109.8 . . ?
C102 C101 H10B 109.8 . . ?
K1 C101 H10B 156.0 . . ?
H10A C101 H10B 108.3 . . ?
O101 C102 C101 109.9(3) . . ?
O101 C102 H10C 109.7 . . ?
C101 C102 H10C 109.7 . . ?
O101 C102 H10D 109.7 . . ?
C101 C102 H10D 109.7 . . ?
H10C C102 H10D 108.2 . . ?
O101 C103 H10E 109.5 . . ?
O101 C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
O101 C103 H10G 109.5 . . ?
H10E C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?
O200 C200 H20F 109.5 . . ?
O200 C200 H20G 109.5 . . ?
H20F C200 H20G 109.5 . . ?
O200 C200 H20H 109.5 . . ?
H20F C200 H20H 109.5 . . ?
H20G C200 H20H 109.5 . . ?
O200 C201 C202 115.5(4) . . ?
O200 C201 H20A 108.4 . . ?
C202 C201 H20A 108.4 . . ?
O200 C201 H20B 108.4 . . ?
C202 C201 H20B 108.4 . . ?
H20A C201 H20B 107.5 . . ?
O201 C202 C201 124.1(5) . . ?
O201 C202 K1A 49.1(3) . . ?
C201 C202 K1A 81.5(3) . . ?
O201 C202 H200 106.3 . . ?
C201 C202 H200 106.3 . . ?
K1A C202 H200 99.7 . . ?
O201 C202 H201 106.3 . . ?
C201 C202 H201 106.3 . . ?
K1A C202 H201 148.9 . . ?
H200 C202 H201 106.4 . . ?
O201 C203 H20C 109.5 . . ?
O201 C203 H20D 109.5 . . ?
H20C C203 H20D 109.5 . . ?
O201 C203 H20E 109.5 . . ?
H20C C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
O300 C300 H30Q 109.5 . . ?
O300 C300 H30R 109.5 . . ?
H30Q C300 H30R 109.5 . . ?
O300 C300 H30S 109.5 . . ?
H30Q C300 H30S 109.5 . . ?
H30R C300 H30S 109.5 . . ?
O300 C301 C302 109.0(3) . . ?
O300 C301 H30O 109.9 . . ?
C302 C301 H30O 109.9 . . ?
O300 C301 H30P 109.9 . . ?
C302 C301 H30P 109.9 . . ?
H30O C301 H30P 108.3 . . ?
O301 C302 C301 109.6(3) . . ?
O301 C302 H30M 109.7 . . ?
C301 C302 H30M 109.7 . . ?
O301 C302 H30N 109.7 . . ?
C301 C302 H30N 109.7 . . ?
H30M C302 H30N 108.2 . . ?
O301 C303 H300 109.5 . . ?
O301 C303 H302 109.5 . . ?
H300 C303 H302 109.5 . . ?
O301 C303 H301 109.5 . . ?
H300 C303 H301 109.5 . . ?
H302 C303 H301 109.5 . . ?
O400 C400 H40C 109.5 . . ?
O400 C400 H40D 109.5 . . ?
H40C C400 H40D 109.5 . . ?
O400 C400 H40E 109.5 . . ?
H40C C400 H40E 109.5 . . ?
H40D C400 H40E 109.5 . . ?
O400 C401 C402 110.1(3) . . ?
O400 C401 H401 109.6 . . ?
C402 C401 H401 109.6 . . ?
O400 C401 H400 109.6 . . ?
C402 C401 H400 109.6 . . ?
H401 C401 H400 108.1 . . ?
O401 C402 C401 109.8(3) . . ?
O401 C402 H40A 109.7 . . ?
C401 C402 H40A 109.7 . . ?
O401 C402 H40B 109.7 . . ?
C401 C402 H40B 109.7 . . ?
H40A C402 H40B 108.2 . . ?
O401 C403 H40F 109.5 . . ?
O401 C403 H40G 109.5 . . ?
H40F C403 H40G 109.5 . . ?
O401 C403 H40H 109.5 . . ?
H40F C403 H40H 109.5 . . ?
H40G C403 H40H 109.5 . . ?
C29 N10 C10 127.9(3) . . ?
C29 N10 K1 130.3(2) . . ?
C10 N10 K1 95.77(17) . . ?
C29 N10 K2 92.60(17) . . ?
C10 N10 K2 114.68(18) . . ?
K1 N10 K2 88.15(7) . . ?
C29A N10A C10A 127.0(3) . . ?
C29A N10A K1A 133.9(2) . . ?
C10A N10A K1A 95.13(18) . . ?
C29A N10A K2A 88.09(18) . . ?
C10A N10A K2A 113.99(19) . . ?
K1A N10A K2A 90.75(7) . . ?
C29B N10B C10B 127.0(3) . . ?
C29B N10B K1B 131.6(2) . . ?
C10B N10B K1B 96.16(17) . . ?
C29B N10B K2B 90.45(17) . . ?
C10B N10B K2B 114.89(18) . . ?
K1B N10B K2B 89.45(7) . . ?
C29C N10C C10C 127.0(3) . . ?
C29C N10C K1C 133.6(2) . . ?
C10C N10C K1C 94.50(16) . . ?
C29C N10C K2C 90.67(17) . . ?
C10C N10C K2C 114.38(17) . . ?
K1C N10C K2C 89.40(7) . . ?
C32 N11 C11 126.1(3) . . ?
C32 N11 K1 135.4(2) . . ?
C11 N11 K1 96.89(17) . . ?
C32 N11 K2 85.89(18) . . ?
C11 N11 K2 112.72(18) . . ?
K1 N11 K2 88.19(8) . . ?
C32A N11A C11A 126.9(3) . . ?
C32A N11A K1A 132.6(2) . . ?
C11A N11A K1A 94.85(18) . . ?
C32A N11A K2A 91.17(18) . . ?
C11A N11A K2A 114.09(19) . . ?
K1A N11A K2A 90.35(8) . . ?
C32B N11B C11B 126.6(3) . . ?
C32B N11B K1B 133.1(2) . . ?
C11B N11B K1B 95.93(17) . . ?
C32B N11B K2B 90.73(17) . . ?
C11B N11B K2B 113.27(18) . . ?
K1B N11B K2B 88.82(8) . . ?
C32C N11C C11C 126.6(3) . . ?
C32C N11C K1C 135.1(2) . . ?
C11C N11C K1C 94.33(16) . . ?
C32C N11C K2C 88.88(17) . . ?
C11C N11C K2C 114.30(17) . . ?
K1C N11C K2C 89.77(7) . . ?
N11 K1 N11 96.30(11) . 2_655 ?
N11 K1 N10 59.60(8) . . ?
N11 K1 N10 66.29(8) 2_655 . ?
N11 K1 N10 66.29(8) . 2_655 ?
N11 K1 N10 59.60(8) 2_655 2_655 ?
N10 K1 N10 94.23(10) . 2_655 ?
N11 K1 O100 112.32(7) . . ?
N11 K1 O100 137.58(7) 2_655 . ?
N10 K1 O100 101.30(7) . . ?
N10 K1 O100 160.80(7) 2_655 . ?
N11 K1 O100 137.58(7) . 2_655 ?
N11 K1 O100 112.32(7) 2_655 2_655 ?
N10 K1 O100 160.80(7) . 2_655 ?
N10 K1 O100 101.31(7) 2_655 2_655 ?
O100 K1 O100 66.17(9) . 2_655 ?
N11 K1 C11 26.19(7) . . ?
N11 K1 C11 105.51(8) 2_655 . ?
N10 K1 C11 47.71(8) . . ?
N10 K1 C11 91.74(8) 2_655 . ?
O100 K1 C11 90.45(7) . . ?
O100 K1 C11 141.55(7) 2_655 . ?
N11 K1 C11 105.51(8) . 2_655 ?
N11 K1 C11 26.19(7) 2_655 2_655 ?
N10 K1 C11 91.74(8) . 2_655 ?
N10 K1 C11 47.71(8) 2_655 2_655 ?
O100 K1 C11 141.55(7) . 2_655 ?
O100 K1 C11 90.45(7) 2_655 2_655 ?
C11 K1 C11 123.67(11) . 2_655 ?
N11 K1 C10 91.95(8) . 2_655 ?
N11 K1 C10 47.91(8) 2_655 2_655 ?
N10 K1 C10 104.42(8) . 2_655 ?
N10 K1 C10 26.10(8) 2_655 2_655 ?
O100 K1 C10 151.21(7) . 2_655 ?
O100 K1 C10 85.57(7) 2_655 2_655 ?
C11 K1 C10 116.51(8) . 2_655 ?
C11 K1 C10 26.30(8) 2_655 2_655 ?
N11 K1 C10 47.91(8) . . ?
N11 K1 C10 91.95(8) 2_655 . ?
N10 K1 C10 26.10(8) . . ?
N10 K1 C10 104.42(8) 2_655 . ?
O100 K1 C10 85.57(7) . . ?
O100 K1 C10 151.21(7) 2_655 . ?
C11 K1 C10 26.30(8) . . ?
C11 K1 C10 116.51(8) 2_655 . ?
C10 K1 C10 123.04(11) 2_655 . ?
N11 K1 C100 112.58(8) . 2_655 ?
N11 K1 C100 119.83(8) 2_655 2_655 ?
N10 K1 C100 171.49(8) . 2_655 ?
N10 K1 C100 84.84(8) 2_655 2_655 ?
O100 K1 C100 78.12(8) . 2_655 ?
O100 K1 C100 25.70(7) 2_655 2_655 ?
C11 K1 C100 123.81(8) . 2_655 ?
C11 K1 C100 93.85(8) 2_655 2_655 ?
C10 K1 C100 78.32(8) 2_655 2_655 ?
C10 K1 C100 146.35(9) . 2_655 ?
N11 K1 C101 148.96(7) . 2_655 ?
N11 K1 C101 90.15(8) 2_655 2_655 ?
N10 K1 C101 147.96(8) . 2_655 ?
N10 K1 C101 91.66(7) 2_655 2_655 ?
O100 K1 C101 81.17(7) . 2_655 ?
O100 K1 C101 22.22(7) 2_655 2_655 ?
C11 K1 C101 163.44(8) . 2_655 ?
C11 K1 C101 69.48(7) 2_655 2_655 ?
C10 K1 C101 70.17(7) 2_655 2_655 ?
C10 K1 C101 162.45(8) . 2_655 ?
C100 K1 C101 40.54(8) 2_655 2_655 ?
N11A K1A N11A 92.38(11) . 2_655 ?
N11A K1A N10A 58.04(8) . . ?
N11A K1A N10A 64.06(8) 2_655 . ?
N11A K1A N10A 64.06(8) . 2_655 ?
N11A K1A N10A 58.04(8) 2_655 2_655 ?
N10A K1A N10A 91.43(11) . 2_655 ?
N11A K1A O201 138.43(11) . 2_655 ?
N11A K1A O201 89.63(11) 2_655 2_655 ?
N10A K1A O201 86.25(13) . 2_655 ?
N10A K1A O201 144.44(10) 2_655 2_655 ?
N11A K1A O201 89.63(11) . . ?
N11A K1A O201 138.43(11) 2_655 . ?
N10A K1A O201 144.44(10) . . ?
N10A K1A O201 86.25(13) 2_655 . ?
O201 K1A O201 115.2(2) 2_655 . ?
N11A K1A O200 107.84(8) . 2_655 ?
N11A K1A O200 143.31(8) 2_655 2_655 ?
N10A K1A O200 100.76(7) . 2_655 ?
N10A K1A O200 158.61(9) 2_655 2_655 ?
O201 K1A O200 54.90(11) 2_655 2_655 ?
O201 K1A O200 73.58(13) . 2_655 ?
N11A K1A O200 143.31(8) . . ?
N11A K1A O200 107.84(8) 2_655 . ?
N10A K1A O200 158.61(9) . . ?
N10A K1A O200 100.76(7) 2_655 . ?
O201 K1A O200 73.58(13) 2_655 . ?
O201 K1A O200 54.89(11) . . ?
O200 K1A O200 73.65(10) 2_655 . ?
N11A K1A C11A 102.50(8) . 2_655 ?
N11A K1A C11A 25.91(7) 2_655 2_655 ?
N10A K1A C11A 89.37(8) . 2_655 ?
N10A K1A C11A 47.32(8) 2_655 2_655 ?
O201 K1A C11A 97.14(10) 2_655 2_655 ?
O201 K1A C11A 113.85(10) . 2_655 ?
O200 K1A C11A 148.89(9) 2_655 2_655 ?
O200 K1A C11A 86.20(8) . 2_655 ?
N11A K1A C11A 25.91(7) . . ?
N11A K1A C11A 102.50(8) 2_655 . ?
N10A K1A C11A 47.32(8) . . ?
N10A K1A C11A 89.37(8) 2_655 . ?
O201 K1A C11A 113.85(10) 2_655 . ?
O201 K1A C11A 97.14(9) . . ?
O200 K1A C11A 86.20(8) 2_655 . ?
O200 K1A C11A 148.89(9) . . ?
C11A K1A C11A 120.88(11) 2_655 . ?
N11A K1A C10A 47.03(8) . . ?
N11A K1A C10A 89.29(8) 2_655 . ?
N10A K1A C10A 25.79(8) . . ?
N10A K1A C10A 101.57(8) 2_655 . ?
O201 K1A C10A 91.52(11) 2_655 . ?
O201 K1A C10A 120.69(9) . . ?
O200 K1A C10A 83.28(7) 2_655 . ?
O200 K1A C10A 156.83(8) . . ?
C11A K1A C10A 113.73(8) 2_655 . ?
C11A K1A C10A 26.24(8) . . ?
N11A K1A C10A 89.29(8) . 2_655 ?
N11A K1A C10A 47.03(8) 2_655 2_655 ?
N10A K1A C10A 101.57(8) . 2_655 ?
N10A K1A C10A 25.79(8) 2_655 2_655 ?
O201 K1A C10A 120.69(9) 2_655 2_655 ?
O201 K1A C10A 91.52(11) . 2_655 ?
O200 K1A C10A 156.83(8) 2_655 2_655 ?
O200 K1A C10A 83.29(7) . 2_655 ?
C11A K1A C10A 26.24(8) 2_655 2_655 ?
C11A K1A C10A 113.73(8) . 2_655 ?
C10A K1A C10A 119.84(11) . 2_655 ?
N11B K1B N11B 95.96(11) 2_655 . ?
N11B K1B N10B 59.41(8) 2_655 2_655 ?
N11B K1B N10B 66.07(8) . 2_655 ?
N11B K1B N10B 66.07(8) 2_655 . ?
N11B K1B N10B 59.41(8) . . ?
N10B K1B N10B 93.84(10) 2_655 . ?
N11B K1B O300 98.62(7) 2_655 2_655 ?
N11B K1B O300 163.13(7) . 2_655 ?
N10B K1B O300 114.87(7) 2_655 2_655 ?
N10B K1B O300 135.14(7) . 2_655 ?
N11B K1B O300 163.13(7) 2_655 . ?
N11B K1B O300 98.62(7) . . ?
N10B K1B O300 135.14(7) 2_655 . ?
N10B K1B O300 114.86(7) . . ?
O300 K1B O300 68.46(9) 2_655 . ?
N11B K1B C11B 105.52(8) 2_655 . ?
N11B K1B C11B 26.39(7) . . ?
N10B K1B C11B 91.77(8) 2_655 . ?
N10B K1B C11B 47.79(8) . . ?
O300 K1B C11B 150.81(7) 2_655 . ?
O300 K1B C11B 84.42(7) . . ?
N11B K1B C11B 26.39(7) 2_655 2_655 ?
N11B K1B C11B 105.52(8) . 2_655 ?
N10B K1B C11B 47.80(8) 2_655 2_655 ?
N10B K1B C11B 91.77(8) . 2_655 ?
O300 K1B C11B 84.42(7) 2_655 2_655 ?
O300 K1B C11B 150.81(8) . 2_655 ?
C11B K1B C11B 124.04(11) . 2_655 ?
N11B K1B C10B 91.63(8) 2_655 . ?
N11B K1B C10B 47.97(8) . . ?
N10B K1B C10B 104.17(8) 2_655 . ?
N10B K1B C10B 25.98(8) . . ?
O300 K1B C10B 139.43(7) 2_655 . ?
O300 K1B C10B 91.84(7) . . ?
C11B K1B C10B 26.44(8) . . ?
C11B K1B C10B 116.49(8) 2_655 . ?
N11B K1B C10B 47.97(8) 2_655 2_655 ?
N11B K1B C10B 91.63(8) . 2_655 ?
N10B K1B C10B 25.98(8) 2_655 2_655 ?
N10B K1B C10B 104.17(8) . 2_655 ?
O300 K1B C10B 91.84(7) 2_655 2_655 ?
O300 K1B C10B 139.43(7) . 2_655 ?
C11B K1B C10B 116.49(8) . 2_655 ?
C11B K1B C10B 26.44(8) 2_655 2_655 ?
C10B K1B C10B 122.78(11) . 2_655 ?
N11B K1B C300 92.45(8) 2_655 2_655 ?
N11B K1B C300 146.47(8) . 2_655 ?
N10B K1B C300 91.13(8) 2_655 2_655 ?
N10B K1B C300 150.97(8) . 2_655 ?
O300 K1B C300 24.65(7) 2_655 2_655 ?
O300 K1B C300 80.01(8) . 2_655 ?
C11B K1B C300 160.58(9) . 2_655 ?
C11B K1B C300 70.80(8) 2_655 2_655 ?
C10B K1B C300 164.08(8) . 2_655 ?
C10B K1B C300 70.44(8) 2_655 2_655 ?
N11B K1B K2B 47.98(5) 2_655 . ?
N11B K1B K2B 47.98(5) . . ?
N10B K1B K2B 46.92(5) 2_655 . ?
N10B K1B K2B 46.92(5) . . ?
O300 K1B K2B 145.77(5) 2_655 . ?
O300 K1B K2B 145.77(5) . . ?
C11B K1B K2B 62.02(6) . . ?
C11B K1B K2B 62.02(6) 2_655 . ?
C10B K1B K2B 61.39(6) . . ?
C10B K1B K2B 61.39(6) 2_655 . ?
C300 K1B K2B 130.89(6) 2_655 . ?
N11C K1C N11C 93.76(10) 2_655 . ?
N11C K1C N10C 59.38(7) 2_655 2_655 ?
N11C K1C N10C 64.93(8) . 2_655 ?
N11C K1C N10C 64.93(8) 2_655 . ?
N11C K1C N10C 59.38(7) . . ?
N10C K1C N10C 93.92(11) 2_655 . ?
N11C K1C O401 121.54(7) 2_655 2_655 ?
N11C K1C O401 127.24(7) . 2_655 ?
N10C K1C O401 98.66(7) 2_655 2_655 ?
N10C K1C O401 167.41(7) . 2_655 ?
N11C K1C O401 127.23(7) 2_655 . ?
N11C K1C O401 121.54(7) . . ?
N10C K1C O401 167.41(7) 2_655 . ?
N10C K1C O401 98.66(7) . . ?
O401 K1C O401 68.77(9) 2_655 . ?
N11C K1C C11C 104.09(8) 2_655 . ?
N11C K1C C11C 26.70(7) . . ?
N10C K1C C11C 91.11(8) 2_655 . ?
N10C K1C C11C 48.06(7) . . ?
O401 K1C C11C 131.77(7) 2_655 . ?
O401 K1C C11C 96.81(7) . . ?
N11C K1C C11C 26.70(7) 2_655 2_655 ?
N11C K1C C11C 104.09(8) . 2_655 ?
N10C K1C C11C 48.06(7) 2_655 2_655 ?
N10C K1C C11C 91.11(8) . 2_655 ?
O401 K1C C11C 96.81(7) 2_655 2_655 ?
O401 K1C C11C 131.77(7) . 2_655 ?
C11C K1C C11C 123.22(11) . 2_655 ?
N11C K1C C10C 90.83(8) 2_655 . ?
N11C K1C C10C 48.21(7) . . ?
N10C K1C C10C 104.16(8) 2_655 . ?
N10C K1C C10C 26.42(7) . . ?
O401 K1C C10C 146.97(7) 2_655 . ?
O401 K1C C10C 87.05(7) . . ?
C11C K1C C10C 26.50(7) . . ?
C11C K1C C10C 116.20(8) 2_655 . ?
N11C K1C C10C 48.21(7) 2_655 2_655 ?
N11C K1C C10C 90.84(8) . 2_655 ?
N10C K1C C10C 26.42(7) 2_655 2_655 ?
N10C K1C C10C 104.16(8) . 2_655 ?
O401 K1C C10C 87.06(7) 2_655 2_655 ?
O401 K1C C10C 146.97(7) . 2_655 ?
C11C K1C C10C 116.20(8) . 2_655 ?
C11C K1C C10C 26.50(7) 2_655 2_655 ?
C10C K1C C10C 123.05(11) . 2_655 ?
N11C K1C C403 130.24(9) 2_655 2_655 ?
N11C K1C C403 102.89(8) . 2_655 ?
N10C K1C C403 85.96(8) 2_655 2_655 ?
N10C K1C C403 159.75(9) . 2_655 ?
O401 K1C C403 24.43(8) 2_655 2_655 ?
O401 K1C C403 82.03(8) . 2_655 ?
C11C K1C C403 111.69(9) . 2_655 ?
C11C K1C C403 103.59(9) 2_655 2_655 ?
C10C K1C C403 134.51(9) . 2_655 ?
C10C K1C C403 84.56(9) 2_655 2_655 ?
N11C K1C K2C 46.88(5) 2_655 . ?
N11C K1C K2C 46.88(5) . . ?
N10C K1C K2C 46.96(5) 2_655 . ?
N10C K1C K2C 46.96(5) . . ?
O401 K1C K2C 145.61(5) 2_655 . ?
O401 K1C K2C 145.61(5) . . ?
C11C K1C K2C 61.61(6) . . ?
C11C K1C K2C 61.61(6) 2_655 . ?
C10C K1C K2C 61.52(6) . . ?
C10C K1C K2C 61.52(6) 2_655 . ?
C403 K1C K2C 129.47(6) 2_655 . ?
N10 K2 N10 89.47(10) 2_655 . ?
N10 K2 O200 95.84(8) 2_655 . ?
N10 K2 O200 169.41(9) . . ?
N10 K2 O200 169.41(9) 2_655 2_655 ?
N10 K2 O200 95.85(8) . 2_655 ?
O200 K2 O200 80.45(13) . 2_655 ?
N10 K2 N11 55.93(7) 2_655 2_655 ?
N10 K2 N11 62.12(7) . 2_655 ?
O200 K2 N11 113.71(8) . 2_655 ?
O200 K2 N11 134.64(9) 2_655 2_655 ?
N10 K2 N11 62.12(7) 2_655 . ?
N10 K2 N11 55.93(7) . . ?
O200 K2 N11 134.64(9) . . ?
O200 K2 N11 113.72(8) 2_655 . ?
N11 K2 N11 87.32(10) 2_655 . ?
N10 K2 C32 62.16(8) 2_655 . ?
N10 K2 C32 80.65(8) . . ?
O200 K2 C32 109.93(9) . . ?
O200 K2 C32 109.61(9) 2_655 . ?
N11 K2 C32 105.26(8) 2_655 . ?
N11 K2 C32 25.29(7) . . ?
N10 K2 C32 80.65(8) 2_655 2_655 ?
N10 K2 C32 62.16(8) . 2_655 ?
O200 K2 C32 109.61(9) . 2_655 ?
O200 K2 C32 109.93(9) 2_655 2_655 ?
N11 K2 C32 25.29(7) 2_655 2_655 ?
N11 K2 C32 105.25(8) . 2_655 ?
C32 K2 C32 127.40(12) . 2_655 ?
N10 K2 C29 105.10(8) 2_655 . ?
N10 K2 C29 24.59(7) . . ?
O200 K2 C29 144.94(10) . . ?
O200 K2 C29 83.04(9) 2_655 . ?
N11 K2 C29 60.40(7) 2_655 . ?
N11 K2 C29 80.40(8) . . ?
C32 K2 C29 104.70(8) . . ?
C32 K2 C29 48.83(8) 2_655 . ?
N10 K2 C29 24.59(7) 2_655 2_655 ?
N10 K2 C29 105.10(8) . 2_655 ?
O200 K2 C29 83.04(9) . 2_655 ?
O200 K2 C29 144.93(10) 2_655 2_655 ?
N11 K2 C29 80.40(8) 2_655 2_655 ?
N11 K2 C29 60.40(7) . 2_655 ?
C32 K2 C29 48.83(8) . 2_655 ?
C32 K2 C29 104.70(8) 2_655 2_655 ?
C29 K2 C29 125.66(11) . 2_655 ?
N10 K2 C28 100.62(8) 2_655 . ?
N10 K2 C28 46.13(8) . . ?
O200 K2 C28 123.59(9) . . ?
O200 K2 C28 89.63(9) 2_655 . ?
N11 K2 C28 45.91(7) 2_655 . ?
N11 K2 C28 100.23(8) . . ?
C32 K2 C28 125.52(8) . . ?
C32 K2 C28 26.07(8) 2_655 . ?
C29 K2 C28 25.54(8) . . ?
C29 K2 C28 125.11(8) 2_655 . ?
N10 K2 C28 46.13(8) 2_655 2_655 ?
N10 K2 C28 100.62(8) . 2_655 ?
O200 K2 C28 89.63(9) . 2_655 ?
O200 K2 C28 123.59(9) 2_655 2_655 ?
N11 K2 C28 100.23(8) 2_655 2_655 ?
N11 K2 C28 45.91(7) . 2_655 ?
C32 K2 C28 26.07(8) . 2_655 ?
C32 K2 C28 125.52(8) 2_655 2_655 ?
C29 K2 C28 125.11(8) . 2_655 ?
C29 K2 C28 25.54(8) 2_655 2_655 ?
C28 K2 C28 138.03(11) . 2_655 ?
O301 K2A O301 124.82(9) . 2_655 ?
O301 K2A N10A 126.87(7) . . ?
O301 K2A N10A 94.10(7) 2_655 . ?
O301 K2A N10A 94.10(7) . 2_655 ?
O301 K2A N10A 126.87(7) 2_655 2_655 ?
N10A K2A N10A 87.08(11) . 2_655 ?
O301 K2A N11A 76.42(7) . 2_655 ?
O301 K2A N11A 155.10(7) 2_655 2_655 ?
N10A K2A N11A 61.05(7) . 2_655 ?
N10A K2A N11A 55.37(8) 2_655 2_655 ?
O301 K2A N11A 155.10(7) . . ?
O301 K2A N11A 76.43(7) 2_655 . ?
N10A K2A N11A 55.37(8) . . ?
N10A K2A N11A 61.05(7) 2_655 . ?
N11A K2A N11A 86.93(10) 2_655 . ?
O301 K2A O300 56.86(6) . . ?
O301 K2A O300 75.51(6) 2_655 . ?
N10A K2A O300 111.99(7) . . ?
N10A K2A O300 150.79(7) 2_655 . ?
N11A K2A O300 113.61(7) 2_655 . ?
N11A K2A O300 148.04(6) . . ?
O301 K2A O300 75.51(6) . 2_655 ?
O301 K2A O300 56.86(6) 2_655 2_655 ?
N10A K2A O300 150.79(7) . 2_655 ?
N10A K2A O300 111.99(7) 2_655 2_655 ?
N11A K2A O300 148.04(6) 2_655 2_655 ?
N11A K2A O300 113.61(7) . 2_655 ?
O300 K2A O300 61.29(8) . 2_655 ?
O301 K2A C29A 97.65(7) . 2_655 ?
O301 K2A C29A 106.72(8) 2_655 2_655 ?
N10A K2A C29A 104.31(8) . 2_655 ?
N10A K2A C29A 25.06(8) 2_655 2_655 ?
N11A K2A C29A 80.11(8) 2_655 2_655 ?
N11A K2A C29A 60.82(8) . 2_655 ?
O300 K2A C29A 143.44(7) . 2_655 ?
O300 K2A C29A 88.77(7) 2_655 2_655 ?
O301 K2A C29A 106.72(8) . . ?
O301 K2A C29A 97.65(7) 2_655 . ?
N10A K2A C29A 25.07(8) . . ?
N10A K2A C29A 104.31(8) 2_655 . ?
N11A K2A C29A 60.82(8) 2_655 . ?
N11A K2A C29A 80.11(8) . . ?
O300 K2A C29A 88.77(7) . . ?
O300 K2A C29A 143.43(7) 2_655 . ?
C29A K2A C29A 125.96(12) 2_655 . ?
O301 K2A C32A 67.88(7) . 2_655 ?
O301 K2A C32A 144.26(7) 2_655 2_655 ?
N10A K2A C32A 60.18(8) . 2_655 ?
N10A K2A C32A 79.41(8) 2_655 2_655 ?
N11A K2A C32A 24.30(7) 2_655 2_655 ?
N11A K2A C32A 103.27(8) . 2_655 ?
O300 K2A C32A 90.89(7) . 2_655 ?
O300 K2A C32A 142.45(7) 2_655 2_655 ?
C29A K2A C32A 103.73(9) 2_655 2_655 ?
C29A K2A C32A 48.38(8) . 2_655 ?
O301 K2A C32A 144.26(7) . . ?
O301 K2A C32A 67.88(7) 2_655 . ?
N10A K2A C32A 79.41(8) . . ?
N10A K2A C32A 60.18(8) 2_655 . ?
N11A K2A C32A 103.27(8) 2_655 . ?
N11A K2A C32A 24.30(7) . . ?
O300 K2A C32A 142.45(7) . . ?
O300 K2A C32A 90.89(7) 2_655 . ?
C29A K2A C32A 48.38(8) 2_655 . ?
C29A K2A C32A 103.74(9) . . ?
C32A K2A C32A 123.96(12) 2_655 . ?
O400 K2B O400 126.37(10) . 2_655 ?
O400 K2B N10B 129.72(7) . 2_655 ?
O400 K2B N10B 90.80(7) 2_655 2_655 ?
O400 K2B N10B 90.80(7) . . ?
O400 K2B N10B 129.73(7) 2_655 . ?
N10B K2B N10B 87.26(10) 2_655 . ?
O400 K2B N11B 151.93(7) . 2_655 ?
O400 K2B N11B 77.02(7) 2_655 2_655 ?
N10B K2B N11B 55.07(7) 2_655 2_655 ?
N10B K2B N11B 61.14(7) . 2_655 ?
O400 K2B N11B 77.02(7) . . ?
O400 K2B N11B 151.93(7) 2_655 . ?
N10B K2B N11B 61.14(7) 2_655 . ?
N10B K2B N11B 55.07(7) . . ?
N11B K2B N11B 86.40(10) 2_655 . ?
O400 K2B O401 76.49(7) . 2_655 ?
O400 K2B O401 57.56(7) 2_655 2_655 ?
N10B K2B O401 148.35(7) 2_655 2_655 ?
N10B K2B O401 112.61(7) . 2_655 ?
N11B K2B O401 111.98(7) 2_655 2_655 ?
N11B K2B O401 150.48(7) . 2_655 ?
O400 K2B O401 57.55(7) . . ?
O400 K2B O401 76.49(7) 2_655 . ?
N10B K2B O401 112.61(7) 2_655 . ?
N10B K2B O401 148.35(7) . . ?
N11B K2B O401 150.48(7) 2_655 . ?
N11B K2B O401 111.98(7) . . ?
O401 K2B O401 62.80(9) 2_655 . ?
O400 K2B C29B 94.38(8) . . ?
O400 K2B C29B 109.93(8) 2_655 . ?
N10B K2B C29B 103.71(8) 2_655 . ?
N10B K2B C29B 25.00(8) . . ?
N11B K2B C29B 60.11(7) 2_655 . ?
N11B K2B C29B 79.88(8) . . ?
O401 K2B C29B 89.38(7) 2_655 . ?
O401 K2B C29B 143.14(7) . . ?
O400 K2B C29B 109.93(8) . 2_655 ?
O400 K2B C29B 94.37(8) 2_655 2_655 ?
N10B K2B C29B 25.00(8) 2_655 2_655 ?
N10B K2B C29B 103.71(8) . 2_655 ?
N11B K2B C29B 79.88(8) 2_655 2_655 ?
N11B K2B C29B 60.11(7) . 2_655 ?
O401 K2B C29B 143.14(7) 2_655 2_655 ?
O401 K2B C29B 89.38(7) . 2_655 ?
C29B K2B C29B 124.92(11) . 2_655 ?
O400 K2B C32B 140.35(7) . 2_655 ?
O400 K2B C32B 69.89(7) 2_655 2_655 ?
N10B K2B C32B 79.04(8) 2_655 2_655 ?
N10B K2B C32B 60.44(8) . 2_655 ?
N11B K2B C32B 24.27(7) 2_655 2_655 ?
N11B K2B C32B 102.90(8) . 2_655 ?
O401 K2B C32B 89.46(7) 2_655 2_655 ?
O401 K2B C32B 144.65(7) . 2_655 ?
C29B K2B C32B 47.92(8) . 2_655 ?
C29B K2B C32B 103.50(8) 2_655 2_655 ?
O400 K2B C32B 69.89(7) . . ?
O400 K2B C32B 140.35(7) 2_655 . ?
N10B K2B C32B 60.44(8) 2_655 . ?
N10B K2B C32B 79.04(8) . . ?
N11B K2B C32B 102.90(8) 2_655 . ?
N11B K2B C32B 24.27(7) . . ?
O401 K2B C32B 144.65(7) 2_655 . ?
O401 K2B C32B 89.45(7) . . ?
C29B K2B C32B 103.50(8) . . ?
C29B K2B C32B 47.93(8) 2_655 . ?
C32B K2B C32B 123.65(11) 2_655 . ?
N11C K2C N11C 86.71(10) 2_655 . ?
N11C K2C N10C 60.77(7) 2_655 . ?
N11C K2C N10C 55.65(7) . . ?
N11C K2C N10C 55.65(7) 2_655 2_655 ?
N11C K2C N10C 60.78(7) . 2_655 ?
N10C K2C N10C 87.27(10) . 2_655 ?
N11C K2C O100 115.56(6) 2_655 2_645 ?
N11C K2C O100 144.20(7) . 2_645 ?
N10C K2C O100 109.34(6) . 2_645 ?
N10C K2C O100 154.91(7) 2_655 2_645 ?
N11C K2C O100 144.21(7) 2_655 1_545 ?
N11C K2C O100 115.56(6) . 1_545 ?
N10C K2C O100 154.91(7) . 1_545 ?
N10C K2C O100 109.34(6) 2_655 1_545 ?
O100 K2C O100 62.60(8) 2_645 1_545 ?
N11C K2C O101 130.31(7) 2_655 2_645 ?
N11C K2C O101 87.20(6) . 2_645 ?
N10C K2C O101 75.43(6) . 2_645 ?
N10C K2C O101 147.87(7) 2_655 2_645 ?
O100 K2C O101 57.01(6) 2_645 2_645 ?
O100 K2C O101 80.89(6) 1_545 2_645 ?
N11C K2C O101 87.20(6) 2_655 1_545 ?
N11C K2C O101 130.32(7) . 1_545 ?
N10C K2C O101 147.87(7) . 1_545 ?
N10C K2C O101 75.43(6) 2_655 1_545 ?
O100 K2C O101 80.89(6) 2_645 1_545 ?
O100 K2C O101 57.01(6) 1_545 1_545 ?
O101 K2C O101 131.43(9) 2_645 1_545 ?
N11C K2C C32C 104.30(8) 2_655 . ?
N11C K2C C32C 24.99(7) . . ?
N10C K2C C32C 80.23(8) . . ?
N10C K2C C32C 60.88(8) 2_655 . ?
O100 K2C C32C 138.66(7) 2_645 . ?
O100 K2C C32C 91.38(7) 1_545 . ?
O101 K2C C32C 89.23(7) 2_645 . ?
O101 K2C C32C 112.73(7) 1_545 . ?
N11C K2C C32C 24.99(7) 2_655 2_655 ?
N11C K2C C32C 104.30(8) . 2_655 ?
N10C K2C C32C 60.88(8) . 2_655 ?
N10C K2C C32C 80.23(8) 2_655 2_655 ?
O100 K2C C32C 91.38(7) 2_645 2_655 ?
O100 K2C C32C 138.66(7) 1_545 2_655 ?
O101 K2C C32C 112.73(7) 2_645 2_655 ?
O101 K2C C32C 89.23(7) 1_545 2_655 ?
C32C K2C C32C 126.07(11) . 2_655 ?
N11C K2C C29C 60.35(7) 2_655 . ?
N11C K2C C29C 80.09(7) . . ?
N10C K2C C29C 24.72(7) . . ?
N10C K2C C29C 104.16(8) 2_655 . ?
O100 K2C C29C 87.12(7) 2_645 . ?
O100 K2C C29C 146.48(7) 1_545 . ?
O101 K2C C29C 70.03(7) 2_645 . ?
O101 K2C C29C 135.95(7) 1_545 . ?
C32C K2C C29C 104.18(8) . . ?
C32C K2C C29C 48.64(8) 2_655 . ?
N11C K2C C29C 80.09(7) 2_655 2_655 ?
N11C K2C C29C 60.34(7) . 2_655 ?
N10C K2C C29C 104.16(8) . 2_655 ?
N10C K2C C29C 24.72(7) 2_655 2_655 ?
O100 K2C C29C 146.49(7) 2_645 2_655 ?
O100 K2C C29C 87.13(7) 1_545 2_655 ?
O101 K2C C29C 135.95(7) 2_645 2_655 ?
O101 K2C C29C 70.03(7) 1_545 2_655 ?
C32C K2C C29C 48.64(8) . 2_655 ?
C32C K2C C29C 104.18(8) 2_655 2_655 ?
C29C K2C C29C 125.42(11) . 2_655 ?
C101 O100 C100 112.1(2) . . ?
C101 O100 K1 110.51(17) . . ?
C100 O100 K1 97.19(17) . . ?
C101 O100 K2C 112.75(17) . 1_565 ?
C100 O100 K2C 107.63(17) . 1_565 ?
K1 O100 K2C 115.62(7) . 1_565 ?
C103 O101 C102 112.2(2) . . ?
C103 O101 K2C 127.40(18) . 1_565 ?
C102 O101 K2C 117.33(18) . 1_565 ?
C201 O200 C200 114.6(3) . . ?
C201 O200 K2 119.5(3) . . ?
C200 O200 K2 101.5(2) . . ?
C201 O200 K1A 102.0(2) . . ?
C200 O200 K1A 116.5(3) . . ?
K2 O200 K1A 102.95(9) . . ?
C202 O201 C203 123.1(4) . . ?
C202 O201 K1A 111.6(4) . . ?
C203 O201 K1A 114.7(3) . . ?
C301 O300 C300 112.3(3) . . ?
C301 O300 K1B 119.66(18) . . ?
C300 O300 K1B 101.48(18) . . ?
C301 O300 K2A 101.59(17) . . ?
C300 O300 K2A 106.37(17) . . ?
K1B O300 K2A 115.12(8) . . ?
C302 O301 C303 112.3(2) . . ?
C302 O301 K2A 123.17(18) . . ?
C303 O301 K2A 124.08(18) . . ?
C400 O400 C401 111.9(3) . . ?
C400 O400 K2B 125.0(2) . . ?
C401 O400 K2B 121.7(2) . . ?
C403 O401 C402 111.4(3) . . ?
C403 O401 K1C 100.6(2) . . ?
C402 O401 K1C 115.5(2) . . ?
C403 O401 K2B 111.6(2) . . ?
C402 O401 K2B 103.75(18) . . ?
K1C O401 K2B 114.22(7) . . ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_shelx_CCDC11
_database_code_depnum_ccdc_archive 'CCDC 1488211'
_audit_update_record             
;
2017-08-28 deposited with the CCDC.
2017-09-14 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            'C22 H22 I2 N4 U'
_chemical_formula_weight         834.26

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   20.9913(12)
_cell_length_b                   10.6874(6)
_cell_length_c                   23.2926(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.619(2)
_cell_angle_gamma                90
_cell_volume                     4711.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8333
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.526
_shelx_estimated_absorpt_T_min   0.449
_shelx_estimated_absorpt_T_max   0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2373
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116475
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.732
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8771
_reflns_number_gt                8333
_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 ApexII suite, 2015'
_computing_cell_refinement       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  WinGX
_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)+(0.0503P)²+314.2215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8771
_refine_ls_number_parameters     541
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1755
_refine_ls_wR_factor_gt          0.1742
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N10B N 0.0237(6) 0.3672(12) 0.2462(5) 0.016(3) Uani 1 1 d . . . . .
N10A N 0.4902(6) 0.6325(11) 0.7756(6) 0.014(2) Uani 1 1 d . . . . .
N20 N 0.2146(6) 0.3674(11) 0.7300(5) 0.013(2) Uani 1 1 d . . . . .
N20B N 0.0741(6) 0.3680(11) 0.3809(6) 0.013(2) Uani 1 1 d . . . . .
N10C N 0.2815(6) 0.6321(11) 0.2659(6) 0.016(3) Uani 1 1 d . . . . .
N20C N 0.1918(6) 0.6319(11) 0.1355(5) 0.012(2) Uani 1 1 d . . . . .
N20A N 0.4458(6) 0.6340(11) 0.6452(5) 0.015(2) Uani 1 1 d . . . . .
N10 N 0.2916(6) 0.3680(11) 0.8623(6) 0.017(3) Uani 1 1 d . . . . .
C20 C 0.2151(7) 0.3158(14) 0.6748(6) 0.013(3) Uani 1 1 d . . . . .
C20A C 0.4677(7) 0.6834(14) 0.6003(6) 0.015(3) Uani 1 1 d . . . . .
C25 C 0.2195(7) 0.3807(15) 0.6253(7) 0.018(3) Uani 1 1 d . . . . .
H25 H 0.2202 0.4695 0.6257 0.022 Uiso 1 1 calc R U . . .
C25A C 0.4942(8) 0.6195(16) 0.5635(7) 0.020(3) Uani 1 1 d . . . . .
H25A H 0.4933 0.5307 0.5620 0.024 Uiso 1 1 calc R U . . .
C30C C 0.3560(8) 0.4406(14) 0.3049(7) 0.023(3) Uani 1 1 d . . . . .
H30A H 0.3648 0.3657 0.2852 0.034 Uiso 1 1 calc R U . . .
H30B H 0.4004 0.4861 0.3278 0.034 Uiso 1 1 calc R U . . .
H30C H 0.3366 0.4161 0.3347 0.034 Uiso 1 1 calc R U . . .
C28C C 0.2826(7) 0.4876(13) 0.1889(7) 0.014(3) Uani 1 1 d . . . . .
H28C H 0.3142 0.4343 0.1811 0.017 Uiso 1 1 calc R U . . .
C27 C 0.1895(8) 0.4772(14) 0.7387(7) 0.017(3) Uani 1 1 d . U . . .
C27C C 0.2200(7) 0.5221(14) 0.1350(7) 0.014(3) Uani 1 1 d . . . . .
C10A C 0.5427(7) 0.6843(14) 0.8313(6) 0.015(3) Uani 1 1 d . U . . .
C29C C 0.3036(7) 0.5241(15) 0.2537(7) 0.020(3) Uani 1 1 d . . . . .
C20B C 0.0616(7) 0.3160(13) 0.4306(6) 0.013(3) Uani 1 1 d . U . . .
C28A C 0.4127(8) 0.4883(13) 0.7030(7) 0.017(3) Uani 1 1 d . . . . .
H28A H 0.3743 0.4350 0.6976 0.020 Uiso 1 1 calc R U . . .
C29B C 0.0580(8) 0.4761(14) 0.2566(7) 0.019(3) Uani 1 1 d . . . . .
C26C C 0.1914(7) 0.4349(14) 0.0791(7) 0.018(3) Uani 1 1 d . . . . .
H26A H 0.2204 0.3591 0.0891 0.027 Uiso 1 1 calc R U . . .
H26B H 0.1426 0.4125 0.0698 0.027 Uiso 1 1 calc R U . . .
H26C H 0.1923 0.4762 0.0419 0.027 Uiso 1 1 calc R U . . .
C27A C 0.4188(7) 0.5221(13) 0.6472(7) 0.015(3) Uani 1 1 d . . . . .
C20C C 0.1260(7) 0.6835(14) 0.0941(6) 0.013(3) Uani 1 1 d . . . . .
C27B C 0.1006(7) 0.4776(13) 0.3780(7) 0.015(3) Uani 1 1 d . . . . .
C29A C 0.4573(8) 0.5246(14) 0.7663(7) 0.017(3) Uani 1 1 d . . . . .
C28B C 0.1032(7) 0.5123(13) 0.3194(7) 0.015(3) Uani 1 1 d . . . . .
H28B H 0.1405 0.5673 0.3235 0.018 Uiso 1 1 calc R U . . .
C15A C 0.5965(8) 0.6189(16) 0.8815(7) 0.022(3) Uani 1 1 d . . . . .
H15A H 0.5979 0.5300 0.8809 0.026 Uiso 1 1 calc R U . . .
C14A C 0.6468(8) 0.6838(17) 0.9312(7) 0.024(3) Uani 1 1 d . . . . .
H14A H 0.6819 0.6396 0.9659 0.029 Uiso 1 1 calc R U . . .
C10C C 0.2919(7) 0.6838(16) 0.3243(7) 0.019(3) Uani 1 1 d . . . . .
C30A C 0.4612(9) 0.4401(15) 0.8202(7) 0.024(3) Uani 1 1 d . . . . .
H30D H 0.4327 0.3649 0.8024 0.035 Uiso 1 1 calc R U . . .
H30E H 0.5104 0.4161 0.8462 0.035 Uiso 1 1 calc R U . . .
H30F H 0.4429 0.4849 0.8466 0.035 Uiso 1 1 calc R U . . .
C25C C 0.0633(7) 0.6189(14) 0.0617(6) 0.015(3) Uani 1 1 d . . . . .
H25C H 0.0632 0.5300 0.0614 0.018 Uiso 1 1 calc R U . . .
C26B C 0.1330(9) 0.5661(15) 0.4326(7) 0.024(3) Uani 1 1 d . . . . .
H26D H 0.1490 0.6415 0.4187 0.036 Uiso 1 1 calc R U . . .
H26E H 0.0979 0.5890 0.4480 0.036 Uiso 1 1 calc R U . . .
H26F H 0.1734 0.5257 0.4671 0.036 Uiso 1 1 calc R U . . .
C24B C 0.0364(8) 0.3147(15) 0.5226(7) 0.021(3) Uani 1 1 d . . . . .
H24B H 0.0289 0.3589 0.5546 0.025 Uiso 1 1 calc R U . . .
C14C C 0.3024(7) 0.6867(17) 0.4316(7) 0.024(3) Uani 1 1 d . . . . .
H14C H 0.3071 0.6431 0.4688 0.029 Uiso 1 1 calc R U . . .
C25B C 0.0474(8) 0.3810(15) 0.4758(7) 0.022(3) Uani 1 1 d . . . . .
H25B H 0.0452 0.4698 0.4748 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3530(8) 0.3167(14) 0.9104(7) 0.017(3) Uani 1 1 d . . . . .
C26A C 0.3911(8) 0.4333(14) 0.5911(7) 0.021(3) Uani 1 1 d . . . . .
H26G H 0.3738 0.3568 0.6028 0.032 Uiso 1 1 calc R U . . .
H26H H 0.3523 0.4733 0.5550 0.032 Uiso 1 1 calc R U . . .
H26I H 0.4292 0.4122 0.5792 0.032 Uiso 1 1 calc R U . . .
C15C C 0.2955(7) 0.6186(15) 0.3778(7) 0.020(3) Uani 1 1 d . . . . .
H15C H 0.2934 0.5298 0.3776 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2614(8) 0.4779(15) 0.8592(7) 0.021(3) Uani 1 1 d . . . . .
C24A C 0.5223(8) 0.6876(16) 0.5284(7) 0.023(3) Uani 1 1 d . . . . .
H24A H 0.5418 0.6440 0.5041 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2230(8) 0.3146(15) 0.5739(7) 0.022(3) Uani 1 1 d . U . . .
H24 H 0.2253 0.3591 0.5395 0.026 Uiso 1 1 calc R U . . .
C10B C -0.0250(7) 0.3172(14) 0.1887(7) 0.016(3) Uani 1 1 d . . . . .
C15B C -0.0727(8) 0.3807(18) 0.1355(7) 0.025(3) Uani 1 1 d . . . . .
H15B H -0.0744 0.4695 0.1356 0.030 Uiso 1 1 calc R U . . .
C28 C 0.2030(8) 0.5116(13) 0.8011(7) 0.019(3) Uani 1 1 d . . . . .
H28 H 0.1687 0.5644 0.8051 0.023 Uiso 1 1 calc R U . . .
C24C C 0.0004(7) 0.6846(14) 0.0294(6) 0.017(3) Uani 1 1 d . . . . .
H24C H -0.0426 0.6403 0.0074 0.020 Uiso 1 1 calc R U . . .
C30B C 0.0562(9) 0.5579(15) 0.2025(8) 0.025(3) Uani 1 1 d . . . . .
H30G H 0.0845 0.6333 0.2201 0.038 Uiso 1 1 calc R U . . .
H30H H 0.0756 0.5113 0.1775 0.038 Uiso 1 1 calc R U . . .
H30I H 0.0073 0.5819 0.1751 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1437(8) 0.5603(15) 0.6845(7) 0.023(3) Uani 1 1 d . . . . .
H26J H 0.1313 0.6357 0.7014 0.034 Uiso 1 1 calc R U . . .
H26K H 0.1695 0.5841 0.6597 0.034 Uiso 1 1 calc R U . . .
H26L H 0.1006 0.5153 0.6570 0.034 Uiso 1 1 calc R U . . .
C30 C 0.2825(9) 0.5638(15) 0.9156(8) 0.026(4) Uani 1 1 d . . . . .
H30J H 0.2537 0.6399 0.9030 0.038 Uiso 1 1 calc R U . . .
H30K H 0.2751 0.5215 0.9495 0.038 Uiso 1 1 calc R U . . .
H30L H 0.3325 0.5860 0.9311 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4120(8) 0.3806(17) 0.9533(8) 0.028(4) Uani 1 1 d . . . . .
H15 H 0.4130 0.4695 0.9529 0.033 Uiso 1 1 calc R U . . .
C14B C -0.1182(9) 0.314(2) 0.0821(8) 0.035(4) Uani 1 1 d . . . . .
H14B H -0.1496 0.3578 0.0452 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4700(10) 0.3139(19) 0.9972(9) 0.036(4) Uani 1 1 d . . . . .
H14 H 0.5097 0.3579 1.0273 0.043 Uiso 1 1 calc R U . . .
U1B U 0.11505(4) 0.2500 0.32001(3) 0.01130(18) Uani 1 2 d S T P . .
I2B I 0.26677(7) 0.2500 0.42675(6) 0.0187(3) Uani 1 2 d S T P . .
I1B I 0.17092(7) 0.2500 0.21888(6) 0.0198(3) Uani 1 2 d S T P . .
U1C U 0.29381(4) 0.7500 0.18738(3) 0.01049(18) Uani 1 2 d S T P . .
I2C I 0.32383(8) 0.7500 0.06968(6) 0.0207(3) Uani 1 2 d S T P . .
I1C I 0.45107(7) 0.7500 0.27776(7) 0.0204(3) Uani 1 2 d S T P . .
U1A U 0.39873(4) 0.7500 0.70166(3) 0.01178(18) Uani 1 2 d S T P . .
I2A I 0.25316(7) 0.7500 0.58610(6) 0.0195(3) Uani 1 2 d S T P . .
I1A I 0.33620(7) 0.7500 0.79777(7) 0.0211(3) Uani 1 2 d S T P . .
U1 U 0.19155(4) 0.2500 0.80257(4) 0.01269(19) Uani 1 2 d S T P . .
I1 I 0.15282(7) 0.2500 0.91588(6) 0.0176(3) Uani 1 2 d S T P . .
I2 I 0.03781(7) 0.2500 0.70167(7) 0.0188(3) Uani 1 2 d S T P . .


_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
N10B C29B 1.33(2) . ?
N10B C10B 1.394(19) . ?
N10B U1B 2.313(11) . ?
N10A C29A 1.313(19) . ?
N10A C10A 1.404(18) . ?
N10A U1A 2.317(12) . ?
N20 C27 1.338(19) . ?
N20 C20 1.403(17) . ?
N20 U1 2.317(11) . ?
N20B C27B 1.311(18) . ?
N20B C20B 1.406(17) . ?
N20B U1B 2.323(11) . ?
N10C C29C 1.32(2) . ?
N10C C10C 1.394(19) . ?
N10C U1C 2.327(12) . ?
N20C C27C 1.318(18) . ?
N20C C20C 1.410(17) . ?
N20C U1C 2.324(11) . ?
N20A C27A 1.332(19) . ?
N20A C20A 1.414(18) . ?
N20A U1A 2.317(12) . ?
N10 C29 1.32(2) . ?
N10 C10 1.404(19) . ?
N10 U1 2.326(12) . ?
C20 C25 1.38(2) . ?
C20 C20 1.41(3) 4_565 ?
C20A C25A 1.39(2) . ?
C20A C20A 1.42(3) 4_575 ?
C25 C24 1.42(2) . ?
C25A C24A 1.40(2) . ?
C30C C29C 1.51(2) . ?
C28C C27C 1.419(19) . ?
C28C C29C 1.43(2) . ?
C28C U1C 2.815(14) . ?
C27 C28 1.40(2) . ?
C27 C26 1.50(2) . ?
C27 U1 2.838(15) . ?
C27C C26C 1.50(2) . ?
C27C U1C 2.862(14) . ?
C10A C10A 1.40(3) 4_575 ?
C10A C15A 1.41(2) . ?
C29C U1C 2.825(15) . ?
C20B C25B 1.40(2) . ?
C20B C20B 1.41(3) 4_565 ?
C28A C27A 1.41(2) . ?
C28A C29A 1.42(2) . ?
C28A U1A 2.811(14) . ?
C29B C28B 1.41(2) . ?
C29B C30B 1.52(2) . ?
C29B U1B 2.815(15) . ?
C27A C26A 1.51(2) . ?
C27A U1A 2.860(14) . ?
C20C C25C 1.39(2) . ?
C20C C20C 1.42(3) 4_575 ?
C27B C28B 1.44(2) . ?
C27B C26B 1.49(2) . ?
C27B U1B 2.860(14) . ?
C29A C30A 1.52(2) . ?
C29A U1A 2.825(14) . ?
C28B U1B 2.814(14) . ?
C15A C14A 1.37(2) . ?
C14A C14A 1.42(4) 4_575 ?
C10C C15C 1.40(2) . ?
C10C C10C 1.41(3) 4_575 ?
C25C C24C 1.39(2) . ?
C24B C24B 1.38(3) 4_565 ?
C24B C25B 1.40(2) . ?
C14C C14C 1.35(4) 4_575 ?
C14C C15C 1.40(2) . ?
C10 C15 1.39(2) . ?
C10 C10 1.43(3) 4_565 ?
C29 C28 1.42(2) . ?
C29 C30 1.50(2) . ?
C29 U1 2.855(15) . ?
C24A C24A 1.33(4) 4_575 ?
C24 C24 1.38(3) 4_565 ?
C10B C15B 1.39(2) . ?
C10B C10B 1.44(3) 4_565 ?
C15B C14B 1.39(2) . ?
C28 U1 2.808(14) . ?
C24C C24C 1.40(3) 4_575 ?
C15 C14 1.40(3) . ?
C14B C14B 1.37(4) 4_565 ?
C14 C14 1.37(4) 4_565 ?
U1B N10B 2.313(11) 4_565 ?
U1B N20B 2.323(11) 4_565 ?
U1B C28B 2.814(14) 4_565 ?
U1B C29B 2.815(15) 4_565 ?
U1B C27B 2.860(14) 4_565 ?
U1B I1B 3.0517(15) . ?
U1B I2B 3.0784(15) . ?
U1C N20C 2.324(11) 4_575 ?
U1C N10C 2.327(12) 4_575 ?
U1C C28C 2.815(14) 4_575 ?
U1C C29C 2.825(15) 4_575 ?
U1C C27C 2.862(14) 4_575 ?
U1C I1C 3.0527(15) . ?
U1C I2C 3.0670(15) . ?
U1A N20A 2.316(12) 4_575 ?
U1A N10A 2.317(12) 4_575 ?
U1A C28A 2.811(14) 4_575 ?
U1A C29A 2.825(15) 4_575 ?
U1A C27A 2.860(14) 4_575 ?
U1A I1A 3.0456(15) . ?
U1A I2A 3.0774(15) . ?
U1 N20 2.317(11) 4_565 ?
U1 N10 2.326(12) 4_565 ?
U1 C28 2.808(14) 4_565 ?
U1 C27 2.838(15) 4_565 ?
U1 C29 2.855(15) 4_565 ?
U1 I2 3.0626(15) . ?
U1 I1 3.0792(14) . ?

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
C29B N10B C10B 128.5(13) . . ?
C29B N10B U1B 97.4(9) . . ?
C10B N10B U1B 122.4(10) . . ?
C29A N10A C10A 130.1(12) . . ?
C29A N10A U1A 98.4(9) . . ?
C10A N10A U1A 122.7(9) . . ?
C27 N20 C20 130.1(12) . . ?
C27 N20 U1 98.3(8) . . ?
C20 N20 U1 122.8(9) . . ?
C27B N20B C20B 129.1(12) . . ?
C27B N20B U1B 100.1(9) . . ?
C20B N20B U1B 122.5(9) . . ?
C29C N10C C10C 129.5(13) . . ?
C29C N10C U1C 97.8(9) . . ?
C10C N10C U1C 121.9(10) . . ?
C27C N20C C20C 130.8(12) . . ?
C27C N20C U1C 99.9(8) . . ?
C20C N20C U1C 123.6(9) . . ?
C27A N20A C20A 129.8(12) . . ?
C27A N20A U1A 99.7(8) . . ?
C20A N20A U1A 125.1(9) . . ?
C29 N10 C10 130.1(13) . . ?
C29 N10 U1 99.3(9) . . ?
C10 N10 U1 123.1(9) . . ?
C25 C20 N20 126.6(14) . . ?
C25 C20 C20 120.1(9) . 4_565 ?
N20 C20 C20 113.1(8) . 4_565 ?
C25A C20A N20A 128.3(14) . . ?
C25A C20A C20A 119.5(9) . 4_575 ?
N20A C20A C20A 111.9(8) . 4_575 ?
C20 C25 C24 120.1(15) . . ?
C20A C25A C24A 119.2(16) . . ?
C27C C28C C29C 127.4(13) . . ?
C27C C28C U1C 77.4(8) . . ?
C29C C28C U1C 75.7(8) . . ?
N20 C27 C28 118.1(13) . . ?
N20 C27 C26 122.8(13) . . ?
C28 C27 C26 119.0(13) . . ?
N20 C27 U1 53.9(7) . . ?
C28 C27 U1 74.5(8) . . ?
C26 C27 U1 143.7(10) . . ?
N20C C27C C28C 118.1(13) . . ?
N20C C27C C26C 123.3(12) . . ?
C28C C27C C26C 118.6(13) . . ?
N20C C27C U1C 53.2(7) . . ?
C28C C27C U1C 73.7(8) . . ?
C26C C27C U1C 147.1(10) . . ?
C10A C10A N10A 113.2(8) 4_575 . ?
C10A C10A C15A 119.7(10) 4_575 . ?
N10A C10A C15A 126.7(14) . . ?
N10C C29C C28C 119.3(13) . . ?
N10C C29C C30C 123.3(14) . . ?
C28C C29C C30C 117.2(14) . . ?
N10C C29C U1C 54.7(7) . . ?
C28C C29C U1C 74.9(8) . . ?
C30C C29C U1C 142.2(10) . . ?
C25B C20B N20B 126.9(13) . . ?
C25B C20B C20B 119.8(9) . 4_565 ?
N20B C20B C20B 113.3(7) . 4_565 ?
C27A C28A C29A 127.5(14) . . ?
C27A C28A U1A 77.6(8) . . ?
C29A C28A U1A 76.0(8) . . ?
N10B C29B C28B 119.8(13) . . ?
N10B C29B C30B 122.2(14) . . ?
C28B C29B C30B 117.7(13) . . ?
N10B C29B U1B 54.6(7) . . ?
C28B C29B U1B 75.5(8) . . ?
C30B C29B U1B 141.3(10) . . ?
N20A C27A C28A 118.2(13) . . ?
N20A C27A C26A 122.9(13) . . ?
C28A C27A C26A 118.8(13) . . ?
N20A C27A U1A 53.0(7) . . ?
C28A C27A U1A 73.7(8) . . ?
C26A C27A U1A 147.3(10) . . ?
C25C C20C N20C 126.6(13) . . ?
C25C C20C C20C 119.9(9) . 4_575 ?
N20C C20C C20C 113.0(8) . 4_575 ?
N20B C27B C28B 118.2(13) . . ?
N20B C27B C26B 124.6(13) . . ?
C28B C27B C26B 117.1(13) . . ?
N20B C27B U1B 53.1(7) . . ?
C28B C27B U1B 73.6(8) . . ?
C26B C27B U1B 147.0(10) . . ?
N10A C29A C28A 118.3(13) . . ?
N10A C29A C30A 123.4(14) . . ?
C28A C29A C30A 118.2(13) . . ?
N10A C29A U1A 54.2(7) . . ?
C28A C29A U1A 74.9(8) . . ?
C30A C29A U1A 143.4(10) . . ?
C29B C28B C27B 128.9(13) . . ?
C29B C28B U1B 75.5(9) . . ?
C27B C28B U1B 77.1(8) . . ?
C14A C15A C10A 119.8(16) . . ?
C15A C14A C14A 120.4(10) . 4_575 ?
N10C C10C C15C 126.5(15) . . ?
N10C C10C C10C 113.4(8) . 4_575 ?
C15C C10C C10C 119.9(10) . 4_575 ?
C20C C25C C24C 119.9(14) . . ?
C24B C24B C25B 120.4(9) 4_565 . ?
C14C C14C C15C 121.3(10) 4_575 . ?
C20B C25B C24B 119.8(15) . . ?
C15 C10 N10 127.4(14) . . ?
C15 C10 C10 119.5(10) . 4_565 ?
N10 C10 C10 113.0(8) . 4_565 ?
C10C C15C C14C 118.8(15) . . ?
N10 C29 C28 118.2(13) . . ?
N10 C29 C30 122.8(14) . . ?
C28 C29 C30 118.9(14) . . ?
N10 C29 U1 53.5(7) . . ?
C28 C29 U1 73.6(8) . . ?
C30 C29 U1 145.3(10) . . ?
C24A C24A C25A 121.3(10) 4_575 . ?
C24 C24 C25 119.8(9) 4_565 . ?
C15B C10B N10B 128.1(14) . . ?
C15B C10B C10B 119.3(10) . 4_565 ?
N10B C10B C10B 112.5(8) . 4_565 ?
C10B C15B C14B 119.9(17) . . ?
C27 C28 C29 128.6(14) . . ?
C27 C28 U1 76.8(9) . . ?
C29 C28 U1 77.3(9) . . ?
C25C C24C C24C 120.2(9) . 4_575 ?
C10 C15 C14 119.9(17) . . ?
C14B C14B C15B 120.8(11) 4_565 . ?
C14 C14 C15 120.6(11) 4_565 . ?
N10B U1B N10B 65.6(6) . 4_565 ?
N10B U1B N20B 109.9(4) . 4_565 ?
N10B U1B N20B 75.7(4) 4_565 4_565 ?
N10B U1B N20B 75.7(4) . . ?
N10B U1B N20B 109.9(4) 4_565 . ?
N20B U1B N20B 65.7(6) 4_565 . ?
N10B U1B C28B 54.1(4) . . ?
N10B U1B C28B 119.5(4) 4_565 . ?
N20B U1B C28B 119.3(4) 4_565 . ?
N20B U1B C28B 53.6(4) . . ?
N10B U1B C28B 119.5(4) . 4_565 ?
N10B U1B C28B 54.1(4) 4_565 4_565 ?
N20B U1B C28B 53.6(4) 4_565 4_565 ?
N20B U1B C28B 119.3(4) . 4_565 ?
C28B U1B C28B 170.1(6) . 4_565 ?
N10B U1B C29B 92.7(4) . 4_565 ?
N10B U1B C29B 28.0(4) 4_565 4_565 ?
N20B U1B C29B 70.6(4) 4_565 4_565 ?
N20B U1B C29B 126.9(4) . 4_565 ?
C28B U1B C29B 146.7(4) . 4_565 ?
C28B U1B C29B 29.0(4) 4_565 4_565 ?
N10B U1B C29B 28.0(4) . . ?
N10B U1B C29B 92.7(4) 4_565 . ?
N20B U1B C29B 126.9(4) 4_565 . ?
N20B U1B C29B 70.6(4) . . ?
C28B U1B C29B 29.0(4) . . ?
C28B U1B C29B 146.7(4) 4_565 . ?
C29B U1B C29B 118.3(6) 4_565 . ?
N10B U1B C27B 126.0(4) . 4_565 ?
N10B U1B C27B 70.6(4) 4_565 4_565 ?
N20B U1B C27B 26.8(4) 4_565 4_565 ?
N20B U1B C27B 91.8(4) . 4_565 ?
C28B U1B C27B 145.3(4) . 4_565 ?
C28B U1B C27B 29.3(4) 4_565 4_565 ?
C29B U1B C27B 53.8(4) 4_565 4_565 ?
C29B U1B C27B 150.4(4) . 4_565 ?
N10B U1B C27B 70.6(4) . . ?
N10B U1B C27B 126.0(4) 4_565 . ?
N20B U1B C27B 91.8(4) 4_565 . ?
N20B U1B C27B 26.8(4) . . ?
C28B U1B C27B 29.3(4) . . ?
C28B U1B C27B 145.3(4) 4_565 . ?
C29B U1B C27B 150.4(4) 4_565 . ?
C29B U1B C27B 53.8(4) . . ?
C27B U1B C27B 116.5(6) 4_565 . ?
N10B U1B I1B 84.2(3) . . ?
N10B U1B I1B 84.2(3) 4_565 . ?
N20B U1B I1B 147.0(3) 4_565 . ?
N20B U1B I1B 147.0(3) . . ?
C28B U1B I1B 93.4(3) . . ?
C28B U1B I1B 93.4(3) 4_565 . ?
C29B U1B I1B 79.3(3) 4_565 . ?
C29B U1B I1B 79.3(3) . . ?
C27B U1B I1B 121.2(3) 4_565 . ?
C27B U1B I1B 121.2(3) . . ?
N10B U1B I2B 146.7(3) . . ?
N10B U1B I2B 146.7(3) 4_565 . ?
N20B U1B I2B 91.9(3) 4_565 . ?
N20B U1B I2B 91.9(3) . . ?
C28B U1B I2B 93.6(3) . . ?
C28B U1B I2B 93.6(3) 4_565 . ?
C29B U1B I2B 118.7(3) 4_565 . ?
C29B U1B I2B 118.7(3) . . ?
C27B U1B I2B 84.4(3) 4_565 . ?
C27B U1B I2B 84.4(3) . . ?
I1B U1B I2B 90.84(4) . . ?
N20C U1C N20C 65.8(6) . 4_575 ?
N20C U1C N10C 108.2(4) . 4_575 ?
N20C U1C N10C 74.0(4) 4_575 4_575 ?
N20C U1C N10C 74.0(4) . . ?
N20C U1C N10C 108.2(4) 4_575 . ?
N10C U1C N10C 65.6(6) 4_575 . ?
N20C U1C C28C 53.3(4) . . ?
N20C U1C C28C 119.0(4) 4_575 . ?
N10C U1C C28C 119.4(4) 4_575 . ?
N10C U1C C28C 54.0(4) . . ?
N20C U1C C28C 118.9(4) . 4_575 ?
N20C U1C C28C 53.3(4) 4_575 4_575 ?
N10C U1C C28C 54.0(4) 4_575 4_575 ?
N10C U1C C28C 119.4(4) . 4_575 ?
C28C U1C C28C 169.7(6) . 4_575 ?
N20C U1C C29C 125.5(4) . 4_575 ?
N20C U1C C29C 69.7(4) 4_575 4_575 ?
N10C U1C C29C 27.6(4) 4_575 4_575 ?
N10C U1C C29C 92.2(4) . 4_575 ?
C28C U1C C29C 146.2(4) . 4_575 ?
C28C U1C C29C 29.4(4) 4_575 4_575 ?
N20C U1C C29C 69.7(4) . . ?
N20C U1C C29C 125.5(4) 4_575 . ?
N10C U1C C29C 92.2(4) 4_575 . ?
N10C U1C C29C 27.6(4) . . ?
C28C U1C C29C 29.4(4) . . ?
C28C U1C C29C 146.2(4) 4_575 . ?
C29C U1C C29C 117.4(6) 4_575 . ?
N20C U1C C27C 27.0(4) . . ?
N20C U1C C27C 91.9(4) 4_575 . ?
N10C U1C C27C 125.0(4) 4_575 . ?
N10C U1C C27C 69.6(4) . . ?
C28C U1C C27C 28.9(4) . . ?
C28C U1C C27C 145.1(4) 4_575 . ?
C29C U1C C27C 149.2(4) 4_575 . ?
C29C U1C C27C 53.4(4) . . ?
N20C U1C C27C 91.9(4) . 4_575 ?
N20C U1C C27C 27.0(4) 4_575 4_575 ?
N10C U1C C27C 69.6(4) 4_575 4_575 ?
N10C U1C C27C 125.0(4) . 4_575 ?
C28C U1C C27C 145.1(4) . 4_575 ?
C28C U1C C27C 28.9(4) 4_575 4_575 ?
C29C U1C C27C 53.4(4) 4_575 4_575 ?
C29C U1C C27C 149.2(4) . 4_575 ?
C27C U1C C27C 116.7(6) . 4_575 ?
N20C U1C I1C 146.8(3) . . ?
N20C U1C I1C 146.8(3) 4_575 . ?
N10C U1C I1C 85.0(3) 4_575 . ?
N10C U1C I1C 85.0(3) . . ?
C28C U1C I1C 93.6(3) . . ?
C28C U1C I1C 93.6(3) 4_575 . ?
C29C U1C I1C 79.7(3) 4_575 . ?
C29C U1C I1C 79.7(3) . . ?
C27C U1C I1C 121.2(3) . . ?
C27C U1C I1C 121.2(3) 4_575 . ?
N20C U1C I2C 92.0(3) . . ?
N20C U1C I2C 92.0(3) 4_575 . ?
N10C U1C I2C 147.0(3) 4_575 . ?
N10C U1C I2C 147.0(3) . . ?
C28C U1C I2C 93.5(3) . . ?
C28C U1C I2C 93.5(3) 4_575 . ?
C29C U1C I2C 119.6(3) 4_575 . ?
C29C U1C I2C 119.6(3) . . ?
C27C U1C I2C 84.3(3) . . ?
C27C U1C I2C 84.3(3) 4_575 . ?
I1C U1C I2C 92.16(4) . . ?
N20A U1A N20A 64.7(6) 4_575 . ?
N20A U1A N10A 107.0(4) 4_575 . ?
N20A U1A N10A 73.3(4) . . ?
N20A U1A N10A 73.3(4) 4_575 4_575 ?
N20A U1A N10A 107.0(4) . 4_575 ?
N10A U1A N10A 65.7(6) . 4_575 ?
N20A U1A C28A 53.5(4) 4_575 4_575 ?
N20A U1A C28A 118.1(4) . 4_575 ?
N10A U1A C28A 118.8(4) . 4_575 ?
N10A U1A C28A 53.4(4) 4_575 4_575 ?
N20A U1A C28A 118.1(4) 4_575 . ?
N20A U1A C28A 53.5(4) . . ?
N10A U1A C28A 53.4(4) . . ?
N10A U1A C28A 118.8(4) 4_575 . ?
C28A U1A C28A 168.5(6) 4_575 . ?
N20A U1A C29A 69.7(4) 4_575 4_575 ?
N20A U1A C29A 124.4(4) . 4_575 ?
N10A U1A C29A 92.1(4) . 4_575 ?
N10A U1A C29A 27.4(4) 4_575 4_575 ?
C28A U1A C29A 29.1(4) 4_575 4_575 ?
C28A U1A C29A 145.4(4) . 4_575 ?
N20A U1A C29A 124.4(4) 4_575 . ?
N20A U1A C29A 69.7(4) . . ?
N10A U1A C29A 27.4(4) . . ?
N10A U1A C29A 92.1(4) 4_575 . ?
C28A U1A C29A 145.4(4) 4_575 . ?
C28A U1A C29A 29.1(4) . . ?
C29A U1A C29A 117.0(6) 4_575 . ?
N20A U1A C27A 91.3(4) 4_575 . ?
N20A U1A C27A 27.3(4) . . ?
N10A U1A C27A 68.5(4) . . ?
N10A U1A C27A 123.9(4) 4_575 . ?
C28A U1A C27A 144.8(4) 4_575 . ?
C28A U1A C27A 28.7(4) . . ?
C29A U1A C27A 148.1(4) 4_575 . ?
C29A U1A C27A 52.9(4) . . ?
N20A U1A C27A 27.3(4) 4_575 4_575 ?
N20A U1A C27A 91.3(4) . 4_575 ?
N10A U1A C27A 123.9(4) . 4_575 ?
N10A U1A C27A 68.5(4) 4_575 4_575 ?
C28A U1A C27A 28.7(4) 4_575 4_575 ?
C28A U1A C27A 144.8(4) . 4_575 ?
C29A U1A C27A 52.9(4) 4_575 4_575 ?
C29A U1A C27A 148.1(4) . 4_575 ?
C27A U1A C27A 116.8(6) . 4_575 ?
N20A U1A I1A 147.4(3) 4_575 . ?
N20A U1A I1A 147.4(3) . . ?
N10A U1A I1A 86.3(3) . . ?
N10A U1A I1A 86.3(3) 4_575 . ?
C28A U1A I1A 93.9(3) 4_575 . ?
C28A U1A I1A 93.9(3) . . ?
C29A U1A I1A 80.5(3) 4_575 . ?
C29A U1A I1A 80.5(3) . . ?
C27A U1A I1A 121.3(3) . . ?
C27A U1A I1A 121.3(3) 4_575 . ?
N20A U1A I2A 90.5(3) 4_575 . ?
N20A U1A I2A 90.5(3) . . ?
N10A U1A I2A 147.2(3) . . ?
N10A U1A I2A 147.2(3) 4_575 . ?
C28A U1A I2A 94.0(3) 4_575 . ?
C28A U1A I2A 94.0(3) . . ?
C29A U1A I2A 120.3(3) 4_575 . ?
C29A U1A I2A 120.3(3) . . ?
C27A U1A I2A 83.9(3) . . ?
C27A U1A I2A 83.9(3) 4_575 . ?
I1A U1A I2A 93.58(4) . . ?
N20 U1 N20 65.5(6) 4_565 . ?
N20 U1 N10 108.1(4) 4_565 . ?
N20 U1 N10 74.0(4) . . ?
N20 U1 N10 74.0(4) 4_565 4_565 ?
N20 U1 N10 108.1(4) . 4_565 ?
N10 U1 N10 65.7(6) . 4_565 ?
N20 U1 C28 118.9(4) 4_565 . ?
N20 U1 C28 53.5(4) . . ?
N10 U1 C28 53.7(4) . . ?
N10 U1 C28 119.2(4) 4_565 . ?
N20 U1 C28 53.5(4) 4_565 4_565 ?
N20 U1 C28 118.9(4) . 4_565 ?
N10 U1 C28 119.2(4) . 4_565 ?
N10 U1 C28 53.7(4) 4_565 4_565 ?
C28 U1 C28 169.5(6) . 4_565 ?
N20 U1 C27 27.8(4) 4_565 4_565 ?
N20 U1 C27 92.4(4) . 4_565 ?
N10 U1 C27 125.7(4) . 4_565 ?
N10 U1 C27 69.8(4) 4_565 4_565 ?
C28 U1 C27 145.8(4) . 4_565 ?
C28 U1 C27 28.8(4) 4_565 4_565 ?
N20 U1 C27 92.4(4) 4_565 . ?
N20 U1 C27 27.8(4) . . ?
N10 U1 C27 69.8(4) . . ?
N10 U1 C27 125.7(4) 4_565 . ?
C28 U1 C27 28.8(4) . . ?
C28 U1 C27 145.8(4) 4_565 . ?
C27 U1 C27 117.7(6) 4_565 . ?
N20 U1 C29 124.8(4) 4_565 . ?
N20 U1 C29 69.4(4) . . ?
N10 U1 C29 27.2(4) . . ?
N10 U1 C29 92.0(5) 4_565 . ?
C28 U1 C29 29.1(4) . . ?
C28 U1 C29 145.7(5) 4_565 . ?
C27 U1 C29 149.4(4) 4_565 . ?
C27 U1 C29 53.2(4) . . ?
N20 U1 C29 69.4(4) 4_565 4_565 ?
N20 U1 C29 124.8(4) . 4_565 ?
N10 U1 C29 92.0(4) . 4_565 ?
N10 U1 C29 27.2(4) 4_565 4_565 ?
C28 U1 C29 145.7(5) . 4_565 ?
C28 U1 C29 29.1(4) 4_565 4_565 ?
C27 U1 C29 53.2(4) 4_565 4_565 ?
C27 U1 C29 149.4(4) . 4_565 ?
C29 U1 C29 117.1(7) . 4_565 ?
N20 U1 I2 85.6(3) 4_565 . ?
N20 U1 I2 85.6(3) . . ?
N10 U1 I2 147.0(3) . . ?
N10 U1 I2 147.0(3) 4_565 . ?
C28 U1 I2 93.3(3) . . ?
C28 U1 I2 93.3(3) 4_565 . ?
C27 U1 I2 80.0(3) 4_565 . ?
C27 U1 I2 80.0(3) . . ?
C29 U1 I2 121.0(3) . . ?
C29 U1 I2 121.0(3) 4_565 . ?
N20 U1 I1 147.2(3) 4_565 . ?
N20 U1 I1 147.2(3) . . ?
N10 U1 I1 89.5(3) . . ?
N10 U1 I1 89.5(3) 4_565 . ?
C28 U1 I1 93.8(3) . . ?
C28 U1 I1 93.8(3) 4_565 . ?
C27 U1 I1 119.9(3) 4_565 . ?
C27 U1 I1 119.9(3) . . ?
C29 U1 I1 83.0(3) . . ?
C29 U1 I1 83.0(3) 4_565 . ?
I2 U1 I1 94.40(4) . . ?

_refine_diff_density_max         12.344
_refine_diff_density_min         -3.220
_refine_diff_density_rms         0.406


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       radioactive
