# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jcw104
_database_code_depnum_ccdc_archive 'CCDC 2201224'
loop_
_audit_author_name
_audit_author_address
'Joe Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2022-08-18 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            'C23 H39 I N Si U'
_chemical_formula_weight         722.57

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'
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                   10.0187(12)
_cell_length_b                   15.8538(19)
_cell_length_c                   19.991(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.6286(18)
_cell_angle_gamma                90
_cell_volume                     3110.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    8089
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.93

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    6.257
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1951
_exptl_absorpt_correction_T_max  0.2594
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
35703 Corrected reflections written to file jcw104s.hkl 
Estimated minimum and maximum transmission:  0.1951  0.2594 
The ratio (0.7521) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  1.0000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35670
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.040
_diffrn_reflns_theta_max         25.740
_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             6170
_reflns_number_gt                4634
_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 APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;A brown crystal of approximate dimensions 0.059 x 0.091 x 0.213 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system.  The APEX2 program package was used to determine 
the unit-cell parameters and for data collection (120 sec/frame scan time).  
The raw frame data was processed using SAINT and SADABS to yield the 
reflection data file.  Subsequent calculations were carried out using 
the SHELXTL program package.  The diffraction symmetry was 2/m and the 
systematic absences were consistent with the monoclinic space groups P21 
and P21/m.  It was later determined that space group P21/m was correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral 
atoms were used throughout the analysis.  Hydrogen atoms were included 
using a riding model.  There were two molecules of the formula-unit present, 
each located on a mirror plane.  The pentamethylcyclopentadienyl ligands 
were disordered and included using multiple components, partial 
site-occupancy-factors, geometric and displacements constraints.

Least-squares analysis yielded wR2 = 0.1737 and Goof = 1.075 for 153 
variables refined against 6170 data (0.82 Å), R1 = 0.0670 for those 4634 
data with I > 2.0sigma(I). 

There were several high residuals present in the final difference-Fourier map.  
It was not possible to determine the nature of the residuals although it was 
probable that n-hexane solvent was present.  The SQUEEZE routine in the 
PLATON program package was used to account for the electrons in the solvent 
accessible voids.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²+35.5263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6170
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form 
_vrf_PLAT971_jcw104              
; 
PROBLEM: Check Calcd Resid. Dens. 1.77Ang From C7 2.85 eA-3 
RESPONSE: ...Residual density was most likely due to low 
resolution data and disorder. 
;
_vrf_PLAT972_jcw104              
; 
PROBLEM: Check Calcd Resid. Dens. 2.60Ang From C23 -2.62 eA-3 
RESPONSE: ...Residual density was most likely due to low 
resolution data and disorder. 
;
# end Validation Reply Form 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U -0.52375(6) 0.2500 0.31772(3) 0.03425(19) Uani 1 2 d S T P . .
I1 I -0.77956(13) 0.2500 0.38403(7) 0.0632(4) Uani 1 2 d S T P A .
Si1 Si -0.8156(7) 0.2500 0.1721(3) 0.091(3) Uani 1 2 d S T P . .
N1 N -0.6692(11) 0.2500 0.2287(5) 0.024(3) Uani 1 2 d S T P A .
C1 C -0.5323(18) 0.4224(11) 0.3314(10) 0.072(4) Uani 0.38 1 d G . P A 1
C2 C -0.4180(19) 0.3935(11) 0.3783(10) 0.072(4) Uani 0.38 1 d G . P A 1
C3 C -0.3177(18) 0.3708(11) 0.3417(10) 0.072(4) Uani 0.38 1 d G . P A 1
C4 C -0.3700(18) 0.3858(10) 0.2722(9) 0.072(4) Uani 0.38 1 d G . P A 1
C5 C -0.5026(18) 0.4176(10) 0.2658(9) 0.072(4) Uani 0.38 1 d G . P A 1
C6 C -0.662(3) 0.4529(17) 0.3482(13) 0.072(4) Uani 0.38 1 d G . P A 1
H6A H -0.6693 0.5142 0.3419 0.108 Uiso 0.38 1 calc R U P A 1
H6B H -0.6642 0.4390 0.3958 0.108 Uiso 0.38 1 calc R U P A 1
H6C H -0.7395 0.4256 0.3180 0.108 Uiso 0.38 1 calc R U P A 1
C7 C -0.405(3) 0.3878(17) 0.4538(13) 0.072(4) Uani 0.38 1 d G . P A 1
H7A H -0.4741 0.4240 0.4678 0.108 Uiso 0.38 1 calc R U P A 1
H7B H -0.3142 0.4064 0.4766 0.108 Uiso 0.38 1 calc R U P A 1
H7C H -0.4194 0.3293 0.4666 0.108 Uiso 0.38 1 calc R U P A 1
C8 C -0.180(3) 0.3369(17) 0.3716(13) 0.072(4) Uani 0.38 1 d G . P A 1
H8A H -0.1333 0.3210 0.3347 0.108 Uiso 0.38 1 calc R U P A 1
H8B H -0.1887 0.2871 0.3995 0.108 Uiso 0.38 1 calc R U P A 1
H8C H -0.1263 0.3801 0.4002 0.108 Uiso 0.38 1 calc R U P A 1
C9 C -0.297(3) 0.3704(17) 0.2152(13) 0.072(4) Uani 0.38 1 d G . P A 1
H9A H -0.2045 0.3508 0.2338 0.108 Uiso 0.38 1 calc R U P A 1
H9B H -0.2936 0.4229 0.1897 0.108 Uiso 0.38 1 calc R U P A 1
H9C H -0.3462 0.3274 0.1845 0.108 Uiso 0.38 1 calc R U P A 1
C10 C -0.596(3) 0.4421(17) 0.2007(13) 0.072(4) Uani 0.38 1 d G . P A 1
H10A H -0.6764 0.4703 0.2109 0.108 Uiso 0.38 1 calc R U P A 1
H10B H -0.6239 0.3915 0.1733 0.108 Uiso 0.38 1 calc R U P A 1
H10C H -0.5481 0.4806 0.1751 0.108 Uiso 0.38 1 calc R U P A 1
C1B C -0.5256(10) 0.0778(8) 0.3157(6) 0.072(3) Uani 0.62 1 d G . P A 2
C2B C -0.4334(11) 0.0952(8) 0.3773(6) 0.072(3) Uani 0.62 1 d G . P A 2
C3B C -0.3137(11) 0.1288(8) 0.3609(6) 0.072(3) Uani 0.62 1 d G . P A 2
C4B C -0.3319(11) 0.1321(8) 0.2891(6) 0.072(3) Uani 0.62 1 d G . P A 2
C5B C -0.4629(10) 0.1006(8) 0.2612(6) 0.072(3) Uani 0.62 1 d G . P A 2
C6B C -0.6648(15) 0.0416(12) 0.3093(8) 0.072(3) Uani 0.62 1 d G . P A 2
H6B1 H -0.7319 0.0873 0.3037 0.108 Uiso 0.62 1 calc R U P A 2
H6B2 H -0.6697 0.0093 0.3505 0.108 Uiso 0.62 1 calc R U P A 2
H6B3 H -0.6845 0.0043 0.2694 0.108 Uiso 0.62 1 calc R U P A 2
C7B C -0.4581(16) 0.0807(13) 0.4474(8) 0.072(3) Uani 0.62 1 d G . P A 2
H7B1 H -0.3953 0.0374 0.4702 0.108 Uiso 0.62 1 calc R U P A 2
H7B2 H -0.5522 0.0618 0.4446 0.108 Uiso 0.62 1 calc R U P A 2
H7B3 H -0.4431 0.1333 0.4736 0.108 Uiso 0.62 1 calc R U P A 2
C8B C -0.1897(16) 0.1560(13) 0.4106(8) 0.072(3) Uani 0.62 1 d G . P A 2
H8B1 H -0.2145 0.1998 0.4406 0.108 Uiso 0.62 1 calc R U P A 2
H8B2 H -0.1227 0.1787 0.3858 0.108 Uiso 0.62 1 calc R U P A 2
H8B3 H -0.1505 0.1076 0.4381 0.108 Uiso 0.62 1 calc R U P A 2
C9B C -0.2306(16) 0.1635(12) 0.2497(8) 0.072(3) Uani 0.62 1 d G . P A 2
H9B1 H -0.1904 0.1155 0.2299 0.108 Uiso 0.62 1 calc R U P A 2
H9B2 H -0.1586 0.1947 0.2803 0.108 Uiso 0.62 1 calc R U P A 2
H9B3 H -0.2761 0.2008 0.2131 0.108 Uiso 0.62 1 calc R U P A 2
C10B C -0.5242(16) 0.0928(12) 0.1871(8) 0.072(3) Uani 0.62 1 d G . P A 2
H10D H -0.4848 0.1355 0.1615 0.108 Uiso 0.62 1 calc R U P A 2
H10E H -0.6230 0.1011 0.1801 0.108 Uiso 0.62 1 calc R U P A 2
H10F H -0.5052 0.0365 0.1710 0.108 Uiso 0.62 1 calc R U P A 2
C11 C -0.784(3) 0.2500 0.0849(15) 0.116(12) Uani 1 2 d S T P A .
H11A H -0.8708 0.2500 0.0521 0.174 Uiso 1 2 calc R U P . .
H11B H -0.7317 0.3005 0.0780 0.174 Uiso 0.5 1 calc R U P . .
H11C H -0.7317 0.1995 0.0780 0.174 Uiso 0.5 1 calc R U P . .
C12 C -0.917(2) 0.156(2) 0.1801(11) 0.170(16) Uani 1 1 d . . . . .
H12A H -0.8728 0.1059 0.1653 0.255 Uiso 1 1 calc R U . . .
H12B H -1.0085 0.1619 0.1515 0.255 Uiso 1 1 calc R U . . .
H12C H -0.9253 0.1484 0.2279 0.255 Uiso 1 1 calc R U . . .
U2 U -0.11890(6) 0.7500 0.32424(3) 0.03372(19) Uani 1 2 d S T P . .
I2 I 0.18935(12) 0.7500 0.39097(7) 0.0660(4) Uani 1 2 d S T P B .
Si2 Si 0.0606(5) 0.7500 0.1806(3) 0.0574(16) Uani 1 2 d S T P . .
N2 N -0.0405(12) 0.7500 0.2344(6) 0.037(3) Uani 1 2 d S T P B .
C13 C -0.1682(10) 0.5961(7) 0.3817(5) 0.070(2) Uani 0.64 1 d G . P B 1
C14 C -0.1228(10) 0.5792(7) 0.3212(5) 0.070(2) Uani 0.64 1 d G . P B 1
C15 C -0.2271(10) 0.6016(7) 0.2661(5) 0.070(2) Uani 0.64 1 d G . P B 1
C16 C -0.3369(10) 0.6324(7) 0.2926(5) 0.070(2) Uani 0.64 1 d G . P B 1
C17 C -0.3005(10) 0.6291(7) 0.3640(5) 0.070(2) Uani 0.64 1 d G . P B 1
C18 C -0.3873(14) 0.6558(11) 0.4127(7) 0.070(2) Uani 0.64 1 d G . P B 1
H18A H -0.3398 0.6995 0.4432 0.104 Uiso 0.64 1 calc R U P B 1
H18B H -0.4054 0.6072 0.4397 0.104 Uiso 0.64 1 calc R U P B 1
H18C H -0.4737 0.6784 0.3871 0.104 Uiso 0.64 1 calc R U P B 1
C19 C -0.0897(14) 0.5817(11) 0.4524(7) 0.070(2) Uani 0.64 1 d G . P B 1
H19A H -0.0796 0.6352 0.4775 0.104 Uiso 0.64 1 calc R U P B 1
H19B H 0.0006 0.5593 0.4504 0.104 Uiso 0.64 1 calc R U P B 1
H19C H -0.1384 0.5412 0.4757 0.104 Uiso 0.64 1 calc R U P B 1
C20 C 0.0125(14) 0.5435(11) 0.3162(7) 0.070(2) Uani 0.64 1 d G . P B 1
H20A H 0.0226 0.5444 0.2685 0.104 Uiso 0.64 1 calc R U P B 1
H20B H 0.0190 0.4853 0.3330 0.104 Uiso 0.64 1 calc R U P B 1
H20C H 0.0848 0.5775 0.3439 0.104 Uiso 0.64 1 calc R U P B 1
C21 C -0.2220(14) 0.5940(11) 0.1923(7) 0.070(2) Uani 0.64 1 d G . P B 1
H21A H -0.1308 0.6093 0.1857 0.104 Uiso 0.64 1 calc R U P B 1
H21B H -0.2895 0.6319 0.1656 0.104 Uiso 0.64 1 calc R U P B 1
H21C H -0.2424 0.5357 0.1773 0.104 Uiso 0.64 1 calc R U P B 1
C22 C -0.4691(14) 0.6634(11) 0.2519(7) 0.070(2) Uani 0.64 1 d G . P B 1
H22A H -0.4517 0.7016 0.2161 0.104 Uiso 0.64 1 calc R U P B 1
H22B H -0.5189 0.6935 0.2820 0.104 Uiso 0.64 1 calc R U P B 1
H22C H -0.5234 0.6153 0.2310 0.104 Uiso 0.64 1 calc R U P B 1
C13B C -0.173(2) 0.8913(11) 0.3858(9) 0.072(4) Uani 0.36 1 d G . P B 2
C14B C -0.089(2) 0.9219(11) 0.3429(9) 0.072(4) Uani 0.36 1 d G . P B 2
C15B C -0.164(2) 0.9207(11) 0.2752(9) 0.072(4) Uani 0.36 1 d G . P B 2
C16B C -0.295(2) 0.8893(11) 0.2764(9) 0.072(4) Uani 0.36 1 d G . P B 2
C17B C -0.301(2) 0.8712(11) 0.3447(9) 0.072(4) Uani 0.36 1 d G . P B 2
C18B C -0.421(3) 0.8367(18) 0.3691(13) 0.072(4) Uani 0.36 1 d G . P B 2
H18D H -0.4343 0.8687 0.4092 0.108 Uiso 0.36 1 calc R U P B 2
H18E H -0.4045 0.7773 0.3816 0.108 Uiso 0.36 1 calc R U P B 2
H18F H -0.5020 0.8415 0.3328 0.108 Uiso 0.36 1 calc R U P B 2
C19B C -0.135(3) 0.8819(17) 0.4613(13) 0.072(4) Uani 0.36 1 d G . P B 2
H19D H -0.0405 0.9004 0.4771 0.108 Uiso 0.36 1 calc R U P B 2
H19E H -0.1955 0.9165 0.4829 0.108 Uiso 0.36 1 calc R U P B 2
H19F H -0.1434 0.8226 0.4736 0.108 Uiso 0.36 1 calc R U P B 2
C20B C 0.055(3) 0.9505(17) 0.3651(14) 0.072(4) Uani 0.36 1 d G . P B 2
H20D H 0.1043 0.9411 0.3281 0.108 Uiso 0.36 1 calc R U P B 2
H20E H 0.0987 0.9185 0.4055 0.108 Uiso 0.36 1 calc R U P B 2
H20F H 0.0564 1.0107 0.3762 0.108 Uiso 0.36 1 calc R U P B 2
C21B C -0.113(3) 0.9478(17) 0.2135(13) 0.072(4) Uani 0.36 1 d G . P B 2
H21D H -0.1379 1.0070 0.2035 0.108 Uiso 0.36 1 calc R U P B 2
H21E H -0.1552 0.9126 0.1745 0.108 Uiso 0.36 1 calc R U P B 2
H21F H -0.0142 0.9416 0.2217 0.108 Uiso 0.36 1 calc R U P B 2
C22B C -0.407(3) 0.8775(17) 0.2160(13) 0.072(4) Uani 0.36 1 d G . P B 2
H22D H -0.3721 0.8851 0.1741 0.108 Uiso 0.36 1 calc R U P B 2
H22E H -0.4792 0.9191 0.2173 0.108 Uiso 0.36 1 calc R U P B 2
H22F H -0.4449 0.8205 0.2168 0.108 Uiso 0.36 1 calc R U P B 2
C23 C -0.038(2) 0.7500 0.0917(11) 0.077(7) Uani 1 2 d S T P B .
H23A H -0.0835 0.6955 0.0817 0.116 Uiso 0.5 1 calc R U P . .
H23B H 0.0245 0.7593 0.0603 0.116 Uiso 0.5 1 calc R U P . .
H23C H -0.1056 0.7952 0.0861 0.116 Uiso 0.5 1 calc R U P . .
C24 C 0.173(2) 0.8442(18) 0.1907(10) 0.126(10) Uani 1 1 d . . . . .
H24A H 0.1201 0.8933 0.1705 0.189 Uiso 1 1 calc R U . . .
H24B H 0.2486 0.8345 0.1676 0.189 Uiso 1 1 calc R U . . .
H24C H 0.2080 0.8545 0.2394 0.189 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 Cnt1 2.525 . ?
U1 N1 2.061(10) . ?
U1 C2 2.69(4) 4_565 ?
U1 C2 2.692(19) . ?
U1 C1B 2.731(13) 4_565 ?
U1 C1B 2.731(13) . ?
U1 C5B 2.745(11) . ?
U1 C5B 2.75(3) 4_565 ?
U1 C1 2.750(17) . ?
U1 C1 2.750(17) 4_565 ?
U1 C3 2.79(4) 4_565 ?
U1 C3 2.79(2) . ?
U1 C2B 2.80(3) 4_565 ?
U1 C2B 2.797(13) . ?
U1 C4B 2.820(11) . ?
U1 C4B 2.82(3) 4_565 ?
U1 C3B 2.852(13) . ?
U1 C3B 2.85(3) 4_565 ?
U1 C5 2.877(18) . ?
U1 C5 2.88(4) 4_565 ?
U1 C4 2.898(19) . ?
U1 C4 2.90(4) 4_565 ?
U1 I1 3.1137(14) . ?
Si1 N1 1.662(12) . ?
Si1 C11 1.84(3) . ?
Si1 C12 1.84(3) 4_565 ?
Si1 C12 1.84(3) . ?
C1 C2 1.403(10) . ?
C1 C5 1.403(10) . ?
C1 C6 1.492(11) . ?
C2 C3 1.403(10) . ?
C2 C7 1.492(10) . ?
C3 C4 1.403(10) . ?
C3 C8 1.492(11) . ?
C4 C5 1.403(10) . ?
C4 C9 1.492(11) . ?
C5 C10 1.492(10) . ?
C1B C5B 1.410(6) . ?
C1B C2B 1.410(6) . ?
C1B C6B 1.490(7) . ?
C2B C3B 1.410(6) . ?
C2B C7B 1.490(7) . ?
C3B C4B 1.410(6) . ?
C3B C8B 1.490(7) . ?
C4B C5B 1.410(6) . ?
C4B C9B 1.490(7) . ?
C5B C10B 1.490(7) . ?
U2 Cnt2 2.513 . ?
U2 N2 2.100(13) . ?
U2 C13B 2.665(18) . ?
U2 C13B 2.665(18) 4_575 ?
U2 C14 2.71(2) 4_575 ?
U2 C14 2.709(11) . ?
U2 C17B 2.73(4) 4_575 ?
U2 C17B 2.735(19) . ?
U2 C15 2.748(10) . ?
U2 C15 2.75(2) 4_575 ?
U2 C14B 2.76(4) 4_575 ?
U2 C14B 2.759(17) . ?
U2 C13 2.782(11) . ?
U2 C13 2.782(11) 4_575 ?
U2 C16 2.844(10) . ?
U2 C16 2.84(2) 4_575 ?
U2 C17 2.86(3) 4_575 ?
U2 C17 2.864(11) . ?
U2 C16B 2.87(4) 4_575 ?
U2 C16B 2.868(19) . ?
U2 C15B 2.88(4) 4_575 ?
U2 C15B 2.882(18) . ?
U2 I2 3.1074(14) . ?
Si2 N2 1.619(14) . ?
Si2 C23 1.85(2) . ?
Si2 C24 1.85(2) . ?
Si2 C24 1.85(2) 4_575 ?
C13 C14 1.402(6) . ?
C13 C17 1.402(6) . ?
C13 C19 1.490(6) . ?
C14 C15 1.402(6) . ?
C14 C20 1.490(6) . ?
C15 C16 1.402(6) . ?
C15 C21 1.490(6) . ?
C16 C17 1.402(6) . ?
C16 C22 1.490(6) . ?
C17 C18 1.490(6) . ?
C13B C17B 1.409(10) . ?
C13B C14B 1.409(10) . ?
C13B C19B 1.488(11) . ?
C14B C15B 1.409(10) . ?
C14B C20B 1.488(11) . ?
C15B C16B 1.409(10) . ?
C15B C21B 1.488(11) . ?
C16B C17B 1.409(10) . ?
C16B C22B 1.488(11) . ?
C17B C18B 1.488(11) . ?

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
Cnt1 U1 I1 111.3 . . ?
Cnt1 U1 N1 103.1 . . ?
Cnt1 U1 Cnt1 132.1 . . ?
N1 U1 C2 122.3(10) . 4_565 ?
N1 U1 C2 122.3(4) . . ?
C2 U1 C2 115.4(12) 4_565 . ?
N1 U1 C1B 89.2(2) . 4_565 ?
N1 U1 C1B 89.2(2) . . ?
C1B U1 C1B 178.3(5) 4_565 . ?
N1 U1 C5B 79.7(3) . . ?
C1B U1 C5B 149.1(4) 4_565 . ?
C1B U1 C5B 29.84(16) . . ?
N1 U1 C5B 79.7(7) . 4_565 ?
C1B U1 C5B 29.8(6) 4_565 4_565 ?
C1B U1 C5B 149.1(6) . 4_565 ?
C5B U1 C5B 119.2(7) . 4_565 ?
N1 U1 C1 93.1(4) . . ?
C2 U1 C1 144.4(11) 4_565 . ?
C2 U1 C1 29.9(3) . . ?
N1 U1 C1 93.1(4) . 4_565 ?
C2 U1 C1 29.9(10) 4_565 4_565 ?
C2 U1 C1 144.4(7) . 4_565 ?
C1 U1 C1 167.4(8) . 4_565 ?
N1 U1 C3 121.3(8) . 4_565 ?
C2 U1 C3 29.6(6) 4_565 4_565 ?
C2 U1 C3 107.0(10) . 4_565 ?
C1 U1 C3 134.7(8) . 4_565 ?
C1 U1 C3 48.4(10) 4_565 4_565 ?
N1 U1 C3 121.3(4) . . ?
C2 U1 C3 107.0(11) 4_565 . ?
C2 U1 C3 29.6(3) . . ?
C1 U1 C3 48.4(4) . . ?
C1 U1 C3 134.7(6) 4_565 . ?
C3 U1 C3 86.9(10) 4_565 . ?
N1 U1 C2B 118.7(6) . 4_565 ?
C1B U1 C2B 29.5(7) 4_565 4_565 ?
C1B U1 C2B 152.1(7) . 4_565 ?
C5B U1 C2B 148.5(7) . 4_565 ?
C5B U1 C2B 48.6(6) 4_565 4_565 ?
N1 U1 C2B 118.7(2) . . ?
C1B U1 C2B 152.1(4) 4_565 . ?
C1B U1 C2B 29.53(17) . . ?
C5B U1 C2B 48.6(3) . . ?
C5B U1 C2B 148.5(7) 4_565 . ?
C2B U1 C2B 122.6(7) 4_565 . ?
N1 U1 C4B 102.5(3) . . ?
C1B U1 C4B 131.5(4) 4_565 . ?
C1B U1 C4B 48.5(2) . . ?
C5B U1 C4B 29.31(16) . . ?
C5B U1 C4B 105.7(7) 4_565 . ?
C2B U1 C4B 119.5(7) 4_565 . ?
C2B U1 C4B 47.9(2) . . ?
N1 U1 C4B 102.5(6) . 4_565 ?
C1B U1 C4B 48.5(5) 4_565 4_565 ?
C1B U1 C4B 131.5(5) . 4_565 ?
C5B U1 C4B 105.7(6) . 4_565 ?
C5B U1 C4B 29.3(4) 4_565 4_565 ?
C2B U1 C4B 47.9(6) 4_565 4_565 ?
C2B U1 C4B 119.5(5) . 4_565 ?
C4B U1 C4B 83.0(6) . 4_565 ?
N1 U1 C3B 127.7(3) . . ?
C1B U1 C3B 132.9(4) 4_565 . ?
C1B U1 C3B 48.2(3) . . ?
C5B U1 C3B 48.1(2) . . ?
C5B U1 C3B 119.6(7) 4_565 . ?
C2B U1 C3B 107.8(7) 4_565 . ?
C2B U1 C3B 28.89(16) . . ?
C4B U1 C3B 28.79(15) . . ?
C4B U1 C3B 90.9(6) 4_565 . ?
N1 U1 C3B 127.7(5) . 4_565 ?
C1B U1 C3B 48.2(6) 4_565 4_565 ?
C1B U1 C3B 132.9(5) . 4_565 ?
C5B U1 C3B 119.6(5) . 4_565 ?
C5B U1 C3B 48.1(6) 4_565 4_565 ?
C2B U1 C3B 28.9(4) 4_565 4_565 ?
C2B U1 C3B 107.8(5) . 4_565 ?
C4B U1 C3B 90.9(6) . 4_565 ?
C4B U1 C3B 28.8(3) 4_565 4_565 ?
C3B U1 C3B 84.7(6) . 4_565 ?
N1 U1 C5 77.2(4) . . ?
C2 U1 C5 153.2(11) 4_565 . ?
C2 U1 C5 48.0(4) . . ?
C1 U1 C5 28.8(2) . . ?
C1 U1 C5 163.8(7) 4_565 . ?
C3 U1 C5 126.3(9) 4_565 . ?
C3 U1 C5 47.2(4) . . ?
N1 U1 C5 77.2(9) . 4_565 ?
C2 U1 C5 48.0(9) 4_565 4_565 ?
C2 U1 C5 153.2(11) . 4_565 ?
C1 U1 C5 163.8(11) . 4_565 ?
C1 U1 C5 28.8(10) 4_565 4_565 ?
C3 U1 C5 47.2(8) 4_565 4_565 ?
C3 U1 C5 126.3(11) . 4_565 ?
C5 U1 C5 135.0(11) . 4_565 ?
N1 U1 C4 93.3(4) . . ?
C2 U1 C4 125.7(11) 4_565 . ?
C2 U1 C4 47.7(4) . . ?
C1 U1 C4 47.3(4) . . ?
C1 U1 C4 143.0(6) 4_565 . ?
C3 U1 C4 98.2(9) 4_565 . ?
C3 U1 C4 28.5(2) . . ?
C5 U1 C4 28.1(2) . . ?
C5 U1 C4 119.4(11) 4_565 . ?
N1 U1 C4 93.3(9) . 4_565 ?
C2 U1 C4 47.7(8) 4_565 4_565 ?
C2 U1 C4 125.7(10) . 4_565 ?
C1 U1 C4 143.0(8) . 4_565 ?
C1 U1 C4 47.3(10) 4_565 4_565 ?
C3 U1 C4 28.5(5) 4_565 4_565 ?
C3 U1 C4 98.2(10) . 4_565 ?
C5 U1 C4 119.4(9) . 4_565 ?
C5 U1 C4 28.1(5) 4_565 4_565 ?
C4 U1 C4 95.9(10) . 4_565 ?
N1 U1 I1 82.4(3) . . ?
C2 U1 I1 95.3(10) 4_565 . ?
C2 U1 I1 95.3(4) . . ?
C1B U1 I1 90.2(2) 4_565 . ?
C1B U1 I1 90.2(2) . . ?
C5B U1 I1 116.5(2) . . ?
C5B U1 I1 116.5(6) 4_565 . ?
C1 U1 I1 85.0(4) . . ?
C1 U1 I1 85.0(4) 4_565 . ?
C3 U1 I1 124.9(8) 4_565 . ?
C3 U1 I1 124.9(3) . . ?
C2B U1 I1 92.4(6) 4_565 . ?
C2B U1 I1 92.4(2) . . ?
C4B U1 I1 137.7(2) . . ?
C4B U1 I1 137.7(5) 4_565 . ?
C3B U1 I1 119.5(2) . . ?
C3B U1 I1 119.5(5) 4_565 . ?
C5 U1 I1 106.3(3) . . ?
C5 U1 I1 106.3(10) 4_565 . ?
C4 U1 I1 132.0(3) . . ?
C4 U1 I1 132.0(8) 4_565 . ?
N1 Si1 C11 110.3(10) . . ?
N1 Si1 C12 111.8(9) . 4_565 ?
C11 Si1 C12 106.8(9) . 4_565 ?
N1 Si1 C12 111.8(8) . . ?
C11 Si1 C12 106.8(9) . . ?
C12 Si1 C12 109(2) 4_565 . ?
Si1 N1 U1 164.0(7) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 126.0 . . ?
C5 C1 C6 126.0 . . ?
C2 C1 U1 72.8(6) . . ?
C5 C1 U1 80.6(6) . . ?
C6 C1 U1 113.0(6) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 126.0 . . ?
C3 C2 C7 126.0 . . ?
C1 C2 U1 77.4(6) . . ?
C3 C2 U1 78.9(6) . . ?
C7 C2 U1 110.5(6) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 126.0 . . ?
C2 C3 C8 126.0 . . ?
C4 C3 U1 80.2(6) . . ?
C2 C3 U1 71.5(6) . . ?
C8 C3 U1 114.6(6) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C9 126.0 . . ?
C5 C4 C9 126.0 . . ?
C3 C4 U1 71.3(6) . . ?
C5 C4 U1 75.1(6) . . ?
C9 C4 U1 119.4(6) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 C10 126.0 . . ?
C4 C5 C10 126.0 . . ?
C1 C5 U1 70.6(6) . . ?
C4 C5 U1 76.8(6) . . ?
C10 C5 U1 118.5(6) . . ?
C5B C1B C2B 108.0 . . ?
C5B C1B C6B 126.0 . . ?
C2B C1B C6B 126.0 . . ?
C5B C1B U1 75.6(4) . . ?
C2B C1B U1 77.8(4) . . ?
C6B C1B U1 112.9(4) . . ?
C3B C2B C1B 108.0 . . ?
C3B C2B C7B 126.0 . . ?
C1B C2B C7B 126.0 . . ?
C3B C2B U1 77.7(4) . . ?
C1B C2B U1 72.6(4) . . ?
C7B C2B U1 115.8(4) . . ?
C2B C3B C4B 108.0 . . ?
C2B C3B C8B 126.0 . . ?
C4B C3B C8B 126.0 . . ?
C2B C3B U1 73.4(4) . . ?
C4B C3B U1 74.4(4) . . ?
C8B C3B U1 118.1(4) . . ?
C5B C4B C3B 108.0 . . ?
C5B C4B C9B 126.0 . . ?
C3B C4B C9B 126.0 . . ?
C5B C4B U1 72.4(4) . . ?
C3B C4B U1 76.8(4) . . ?
C9B C4B U1 116.8(4) . . ?
C4B C5B C1B 108.0 . . ?
C4B C5B C10B 126.0 . . ?
C1B C5B C10B 126.0 . . ?
C4B C5B U1 78.3(4) . . ?
C1B C5B U1 74.5(4) . . ?
C10B C5B U1 113.6(4) . . ?
Cnt2 U2 I2 110.8 . . ?
Cnt2 U2 N2 102.8 . . ?
Cnt2 U2 Cnt2 133.4 . . ?
N2 U2 C13B 122.8(4) . . ?
N2 U2 C13B 122.8(4) . 4_575 ?
C13B U2 C13B 114.4(8) . 4_575 ?
N2 U2 C14 89.2(6) . 4_575 ?
N2 U2 C14 89.2(2) . . ?
C14 U2 C14 177.2(7) 4_575 . ?
N2 U2 C17B 120.2(8) . 4_575 ?
C13B U2 C17B 108.5(10) . 4_575 ?
C13B U2 C17B 30.2(9) 4_575 4_575 ?
N2 U2 C17B 120.2(4) . . ?
C13B U2 C17B 30.2(3) . . ?
C13B U2 C17B 108.5(7) 4_575 . ?
C17B U2 C17B 89.2(11) 4_575 . ?
N2 U2 C15 79.7(3) . . ?
C14 U2 C15 147.5(7) 4_575 . ?
C14 U2 C15 29.75(14) . . ?
N2 U2 C15 79.7(6) . 4_575 ?
C14 U2 C15 29.8(4) 4_575 4_575 ?
C14 U2 C15 147.5(6) . 4_575 ?
C15 U2 C15 117.8(6) . 4_575 ?
N2 U2 C14B 93.8(11) . 4_575 ?
C13B U2 C14B 142.7(12) . 4_575 ?
C13B U2 C14B 30.1(11) 4_575 4_575 ?
C17B U2 C14B 49.0(10) 4_575 4_575 ?
C17B U2 C14B 137.1(11) . 4_575 ?
N2 U2 C14B 93.8(4) . . ?
C13B U2 C14B 30.1(3) . . ?
C13B U2 C14B 142.7(7) 4_575 . ?
C17B U2 C14B 137.1(9) 4_575 . ?
C17B U2 C14B 49.0(4) . . ?
C14B U2 C14B 162.1(11) 4_575 . ?
N2 U2 C13 118.8(2) . . ?
C14 U2 C13 152.0(7) 4_575 . ?
C14 U2 C13 29.54(15) . . ?
C15 U2 C13 48.4(2) . . ?
C15 U2 C13 146.9(6) 4_575 . ?
N2 U2 C13 118.8(2) . 4_575 ?
C14 U2 C13 29.5(7) 4_575 4_575 ?
C14 U2 C13 152.0(4) . 4_575 ?
C15 U2 C13 146.9(3) . 4_575 ?
C15 U2 C13 48.4(6) 4_575 4_575 ?
C13 U2 C13 122.5(4) . 4_575 ?
N2 U2 C16 102.3(3) . . ?
C14 U2 C16 130.0(6) 4_575 . ?
C14 U2 C16 48.1(2) . . ?
C15 U2 C16 28.97(14) . . ?
C15 U2 C16 104.3(6) 4_575 . ?
C13 U2 C16 47.5(2) . . ?
C13 U2 C16 118.3(3) 4_575 . ?
N2 U2 C16 102.3(5) . 4_575 ?
C14 U2 C16 48.1(6) 4_575 4_575 ?
C14 U2 C16 130.0(4) . 4_575 ?
C15 U2 C16 104.3(5) . 4_575 ?
C15 U2 C16 29.0(4) 4_575 4_575 ?
C13 U2 C16 118.3(5) . 4_575 ?
C13 U2 C16 47.5(5) 4_575 4_575 ?
C16 U2 C16 81.9(6) . 4_575 ?
N2 U2 C17 127.3(5) . 4_575 ?
C14 U2 C17 47.9(6) 4_575 4_575 ?
C14 U2 C17 131.9(4) . 4_575 ?
C15 U2 C17 118.2(5) . 4_575 ?
C15 U2 C17 47.6(5) 4_575 4_575 ?
C13 U2 C17 107.2(5) . 4_575 ?
C13 U2 C17 28.7(4) 4_575 4_575 ?
C16 U2 C17 89.9(5) . 4_575 ?
C16 U2 C17 28.4(3) 4_575 4_575 ?
N2 U2 C17 127.3(3) . . ?
C14 U2 C17 131.9(6) 4_575 . ?
C14 U2 C17 47.9(2) . . ?
C15 U2 C17 47.6(2) . . ?
C15 U2 C17 118.2(6) 4_575 . ?
C13 U2 C17 28.71(14) . . ?
C13 U2 C17 107.2(4) 4_575 . ?
C16 U2 C17 28.44(14) . . ?
C16 U2 C17 89.9(5) 4_575 . ?
C17 U2 C17 84.0(5) 4_575 . ?
N2 U2 C16B 91.5(9) . 4_575 ?
C13B U2 C16B 129.2(11) . 4_575 ?
C13B U2 C16B 48.5(10) 4_575 4_575 ?
C17B U2 C16B 29.0(5) 4_575 4_575 ?
C17B U2 C16B 102.0(11) . 4_575 ?
C14B U2 C16B 47.7(9) 4_575 4_575 ?
C14B U2 C16B 148.1(9) . 4_575 ?
N2 U2 C16B 91.5(4) . . ?
C13B U2 C16B 48.5(4) . . ?
C13B U2 C16B 129.2(7) 4_575 . ?
C17B U2 C16B 102.0(10) 4_575 . ?
C17B U2 C16B 29.0(2) . . ?
C14B U2 C16B 148.1(10) 4_575 . ?
C14B U2 C16B 47.7(4) . . ?
C16B U2 C16B 100.8(10) 4_575 . ?
N2 U2 C15B 76.6(10) . 4_575 ?
C13B U2 C15B 156.0(12) . 4_575 ?
C13B U2 C15B 48.3(11) 4_575 4_575 ?
C17B U2 C15B 47.8(9) 4_575 4_575 ?
C17B U2 C15B 130.3(11) . 4_575 ?
C14B U2 C15B 28.8(6) 4_575 4_575 ?
C14B U2 C15B 168.1(11) . 4_575 ?
C16B U2 C15B 28.4(6) 4_575 4_575 ?
C16B U2 C15B 124.5(11) . 4_575 ?
N2 U2 C15B 76.6(4) . . ?
C13B U2 C15B 48.3(4) . . ?
C13B U2 C15B 156.0(7) 4_575 . ?
C17B U2 C15B 130.3(9) 4_575 . ?
C17B U2 C15B 47.8(4) . . ?
C14B U2 C15B 168.1(11) 4_575 . ?
C14B U2 C15B 28.8(2) . . ?
C16B U2 C15B 124.5(10) 4_575 . ?
C16B U2 C15B 28.4(2) . . ?
C15B U2 C15B 139.7(11) 4_575 . ?
N2 U2 I2 81.7(3) . . ?
C13B U2 I2 94.6(4) . . ?
C13B U2 I2 94.6(4) 4_575 . ?
C14 U2 I2 91.1(6) 4_575 . ?
C14 U2 I2 91.1(2) . . ?
C17B U2 I2 124.8(9) 4_575 . ?
C17B U2 I2 124.8(4) . . ?
C15 U2 I2 117.0(2) . . ?
C15 U2 I2 117.0(5) 4_575 . ?
C14B U2 I2 82.5(10) 4_575 . ?
C14B U2 I2 82.5(4) . . ?
C13 U2 I2 93.8(2) . . ?
C13 U2 I2 93.8(2) 4_575 . ?
C16 U2 I2 138.4(2) . . ?
C16 U2 I2 138.4(4) 4_575 . ?
C17 U2 I2 120.9(5) 4_575 . ?
C17 U2 I2 120.9(2) . . ?
C16B U2 I2 129.4(9) 4_575 . ?
C16B U2 I2 129.4(4) . . ?
C15B U2 I2 102.7(10) 4_575 . ?
C15B U2 I2 102.7(4) . . ?
N2 Si2 C23 110.9(10) . . ?
N2 Si2 C24 111.9(7) . . ?
C23 Si2 C24 107.3(8) . . ?
N2 Si2 C24 111.9(7) . 4_575 ?
C23 Si2 C24 107.3(8) . 4_575 ?
C24 Si2 C24 107.3(18) . 4_575 ?
Si2 N2 U2 163.7(7) . . ?
C14 C13 C17 108.0 . . ?
C14 C13 C19 126.0 . . ?
C17 C13 C19 126.0 . . ?
C14 C13 U2 72.3(3) . . ?
C17 C13 U2 78.9(3) . . ?
C19 C13 U2 115.0(3) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 C20 126.0 . . ?
C13 C14 C20 126.0 . . ?
C15 C14 U2 76.7(3) . . ?
C13 C14 U2 78.1(4) . . ?
C20 C14 U2 111.8(3) . . ?
C14 C15 C16 108.0 . . ?
C14 C15 C21 126.0 . . ?
C16 C15 C21 126.0 . . ?
C14 C15 U2 73.6(3) . . ?
C16 C15 U2 79.3(3) . . ?
C21 C15 U2 113.5(3) . . ?
C15 C16 C17 108.0 . . ?
C15 C16 C22 126.0 . . ?
C17 C16 C22 126.0 . . ?
C15 C16 U2 71.7(3) . . ?
C17 C16 U2 76.6(3) . . ?
C22 C16 U2 117.6(3) . . ?
C13 C17 C16 108.0 . . ?
C13 C17 C18 126.0 . . ?
C16 C17 C18 126.0 . . ?
C13 C17 U2 72.4(3) . . ?
C16 C17 U2 75.0(3) . . ?
C18 C17 U2 118.5(3) . . ?
C17B C13B C14B 108.0 . . ?
C17B C13B C19B 126.0 . . ?
C14B C13B C19B 126.0 . . ?
C17B C13B U2 77.6(6) . . ?
C14B C13B U2 78.7(6) . . ?
C19B C13B U2 110.4(6) . . ?
C15B C14B C13B 108.0 . . ?
C15B C14B C20B 126.0 . . ?
C13B C14B C20B 126.0 . . ?
C15B C14B U2 80.4(6) . . ?
C13B C14B U2 71.3(6) . . ?
C20B C14B U2 114.5(6) . . ?
C14B C15B C16B 108.0 . . ?
C14B C15B C21B 126.0 . . ?
C16B C15B C21B 126.0 . . ?
C14B C15B U2 70.7(5) . . ?
C16B C15B U2 75.3(6) . . ?
C21B C15B U2 119.8(6) . . ?
C17B C16B C15B 108.0 . . ?
C17B C16B C22B 126.0 . . ?
C15B C16B C22B 126.0 . . ?
C17B C16B U2 70.2(6) . . ?
C15B C16B U2 76.4(6) . . ?
C22B C16B U2 119.2(5) . . ?
C16B C17B C13B 108.0 . . ?
C16B C17B C18B 126.0 . . ?
C13B C17B C18B 126.0 . . ?
C16B C17B U2 80.8(6) . . ?
C13B C17B U2 72.1(6) . . ?
C18B C17B U2 113.4(6) . . ?

_refine_diff_density_max         2.934
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.233




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
