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

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

data_dq0806_0m
_database_code_depnum_ccdc_archive 'CCDC 1857870'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_dq0806_0m           
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Disorder in Cp* modeled over three positions.
;
_vrf_PLAT230_dq0806_0m           
;
PROBLEM: Hirshfeld Test Diff for   C23      --C24       .        7.7 s.u.  
RESPONSE: Atom assignments of di-isopropylphenylamine certain. 
;
_vrf_PLAT936_dq0806_0m           
;
PROBLEM: The Embedded .res File Includes a DAMP Command .     2000.0 Report
RESPONSE: Damping needed to force convergence of disordered Cp*.
;
_vrf_PLAT971_dq0806_0m           
;
PROBLEM: Check Calcd Resid. Dens.  0.72A   From U1              2.52 eA-3  
RESPONSE: Value not unreasonable for heavy atom structure
;
# end Validation Reply Form

_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 H47 N S U'
_chemical_formula_weight         715.79

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   31.606(2)
_cell_length_b                   10.2542(7)
_cell_length_c                   18.4969(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.8494(15)
_cell_angle_gamma                90
_cell_volume                     5987.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      34.20

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.511
_shelx_estimated_absorpt_T_min   0.264
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   'SADABS v. 2014/3 (Bruker AXS, 2013)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47773
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.499
_diffrn_reflns_theta_max         28.769
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7772
_reflns_number_gt                6521
_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       'APEX2 V.2014.7-1 (Bruker AXS, 2014)'
_computing_cell_refinement       'APEX2 V.2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT, v. 8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, v. 2014/7, (Bruker AXS, 2014)'
_computing_publication_material  'SHELXTL, v. 2014/7, (Bruker AXS, 2014)'
_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)+(0.0383P)²+56.9382P] 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         7772
_refine_ls_number_parameters     434
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.010
_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 0.14956(2) 0.45916(2) 0.36162(2) 0.02158(2) Uani 1 1 d . . . . .
S1 S 0.16043(9) 0.4012(2) 0.22254(11) 0.0603(6) Uani 0.3886(15) 1 d . . P B .
S2 S 0.18740(6) 0.57385(19) 0.24940(11) 0.0360(5) Uani 0.3886(15) 1 d . . P B .
S3 S 0.17008(5) 0.46774(16) 0.24060(8) 0.0466(4) Uani 0.6114(15) 1 d . . P B .
N1 N 0.11091(6) 0.3073(2) 0.36569(11) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.20461(10) 0.2737(3) 0.42911(17) 0.0205(9) Uani 0.3117(6) 1 d G U P A 1
C2 C 0.19766(12) 0.3602(4) 0.4881(2) 0.0208(11) Uani 0.3117(6) 1 d G U P A 1
C3 C 0.21740(15) 0.4823(4) 0.4731(2) 0.0291(13) Uani 0.3117(6) 1 d G U P A 1
C4 C 0.23655(15) 0.4713(5) 0.4048(3) 0.0420(14) Uani 0.3117(6) 1 d G U P A 1
C5 C 0.22864(13) 0.3423(4) 0.3776(2) 0.032(2) Uani 0.3117(6) 1 d G U P A 1
C6 C 0.18915(14) 0.1334(4) 0.4223(2) 0.0291(12) Uani 0.3117(6) 1 d G U P A 1
C7 C 0.17353(19) 0.3281(5) 0.5551(3) 0.0308(15) Uani 0.3117(6) 1 d G U P A 1
C8 C 0.2179(2) 0.6028(6) 0.5213(3) 0.0454(19) Uani 0.3117(6) 1 d G U P A 1
C9 C 0.2610(2) 0.5778(6) 0.3676(4) 0.059(2) Uani 0.3117(6) 1 d G U P A 1
C10 C 0.2432(2) 0.2877(5) 0.3065(3) 0.085(4) Uani 0.3117(6) 1 d G U P A 1
C1A C 0.19894(14) 0.2641(4) 0.4267(2) 0.0205(9) Uani 0.1951(6) 1 d G U P B 2
C2A C 0.19913(18) 0.3689(5) 0.4773(3) 0.0208(11) Uani 0.1951(6) 1 d G U P B 2
C3A C 0.2220(2) 0.4746(6) 0.4479(4) 0.0107(13) Uani 0.1951(6) 1 d G U P B 2
C4A C 0.2359(2) 0.4351(6) 0.3791(4) 0.0089(13) Uani 0.1951(6) 1 d G U P B 2
C5A C 0.22166(18) 0.3050(5) 0.3660(3) 0.0152(13) Uani 0.1951(6) 1 d G U P B 2
C6A C 0.1782(2) 0.1322(6) 0.4358(3) 0.0291(12) Uani 0.1951(6) 1 d G U P B 2
C7A C 0.1786(3) 0.3681(7) 0.5496(4) 0.0308(15) Uani 0.1951(6) 1 d G U P B 2
C8A C 0.2300(3) 0.6059(8) 0.4835(5) 0.056(2) Uani 0.1951(6) 1 d G U P B 2
C9A C 0.2613(3) 0.5171(9) 0.3288(5) 0.062(2) Uani 0.1951(6) 1 d G U P B 2
C10A C 0.2293(3) 0.2243(7) 0.2993(4) 0.073(2) Uani 0.1951(6) 1 d G U P B 2
C1B C 0.21399(6) 0.2804(2) 0.38848(12) 0.0310(13) Uani 0.4941(6) 1 d G U P B 3
C2B C 0.19846(8) 0.3140(3) 0.45666(14) 0.0310(13) Uani 0.4941(6) 1 d G U P B 3
C3B C 0.21004(10) 0.4451(3) 0.47186(16) 0.0279(13) Uani 0.4941(6) 1 d G U P B 3
C4B C 0.23271(9) 0.4926(3) 0.41306(16) 0.0200(11) Uani 0.4941(6) 1 d G U P B 3
C5B C 0.23516(8) 0.3909(2) 0.36151(14) 0.0275(13) Uani 0.4941(6) 1 d G U P B 3
C6B C 0.20888(9) 0.1502(3) 0.35117(16) 0.062(2) Uani 0.4941(6) 1 d G U P B 3
C7B C 0.17395(13) 0.2257(4) 0.5046(2) 0.081(3) Uani 0.4941(6) 1 d G U P B 3
C8B C 0.20000(16) 0.5208(4) 0.5388(2) 0.070(2) Uani 0.4941(6) 1 d G U P B 3
C9B C 0.25102(13) 0.6277(4) 0.4065(2) 0.054(2) Uani 0.4941(6) 1 d G U P B 3
C10B C 0.25650(13) 0.3987(3) 0.2905(2) 0.084(3) Uani 0.4941(6) 1 d G U P B 3
C11 C 0.07194(8) 0.5712(3) 0.35986(18) 0.0329(7) Uani 1 1 d . . . . .
C12 C 0.09287(9) 0.6368(3) 0.3047(2) 0.0399(8) Uani 1 1 d . . . . .
C13 C 0.12516(10) 0.7149(3) 0.3385(3) 0.0553(11) Uani 1 1 d . . . . .
C14 C 0.12423(10) 0.6971(3) 0.4130(2) 0.0553(10) Uani 1 1 d . . . . .
C15 C 0.09148(9) 0.6068(3) 0.4269(2) 0.0427(8) Uani 1 1 d . . . . .
C16 C 0.03256(9) 0.4904(3) 0.34739(19) 0.0357(8) Uani 1 1 d . . . . .
H16A H 0.0319 0.4222 0.3844 0.053 Uiso 1 1 calc R U . . .
H16B H 0.0326 0.4501 0.2994 0.053 Uiso 1 1 calc R U . . .
H16C H 0.0076 0.5463 0.3503 0.053 Uiso 1 1 calc R U . . .
C17 C 0.07950(11) 0.6371(4) 0.2259(2) 0.0575(10) Uani 1 1 d . . . . .
H17A H 0.0586 0.7063 0.2162 0.086 Uiso 1 1 calc R U . . .
H17B H 0.0669 0.5526 0.2126 0.086 Uiso 1 1 calc R U . . .
H17C H 0.1043 0.6525 0.1972 0.086 Uiso 1 1 calc R U . . .
C18 C 0.15167(14) 0.8149(4) 0.3007(4) 0.1026(19) Uani 1 1 d . . . . .
H18A H 0.1390 0.9015 0.3056 0.154 Uiso 1 1 calc R U . . .
H18B H 0.1526 0.7926 0.2493 0.154 Uiso 1 1 calc R U . . .
H18C H 0.1805 0.8152 0.3228 0.154 Uiso 1 1 calc R U . . .
C19 C 0.14730(13) 0.7807(4) 0.4699(3) 0.0904(14) Uani 1 1 d . . . . .
H19A H 0.1748 0.8074 0.4525 0.136 Uiso 1 1 calc R U . . .
H19B H 0.1517 0.7305 0.5147 0.136 Uiso 1 1 calc R U . . .
H19C H 0.1303 0.8583 0.4793 0.136 Uiso 1 1 calc R U . . .
C20 C 0.07764(12) 0.5697(4) 0.5006(2) 0.0594(10) Uani 1 1 d . . . . .
H20A H 0.0640 0.6446 0.5227 0.089 Uiso 1 1 calc R U . . .
H20B H 0.1024 0.5433 0.5312 0.089 Uiso 1 1 calc R U . . .
H20C H 0.0575 0.4971 0.4962 0.089 Uiso 1 1 calc R U . . .
C21 C 0.08606(7) 0.1951(2) 0.36173(12) 0.0175(5) Uani 1 1 d . . . . .
C22 C 0.07101(8) 0.1343(3) 0.42525(13) 0.0236(6) Uani 1 1 d . . . . .
C23 C 0.05109(9) 0.0149(3) 0.41936(15) 0.0300(6) Uani 1 1 d . . . . .
C24 C 0.04423(10) -0.0470(3) 0.3530(2) 0.0393(8) Uani 1 1 d . . . . .
C25 C 0.05510(10) 0.0150(3) 0.29096(17) 0.0364(7) Uani 1 1 d . . . . .
C26 C 0.07523(8) 0.1367(3) 0.29373(13) 0.0230(6) Uani 1 1 d . . . . .
C27 C 0.07418(9) 0.2006(3) 0.49857(14) 0.0299(6) Uani 1 1 d . . . . .
H27 H 0.0940 0.2763 0.4957 0.036 Uiso 1 1 calc R U . . .
C28 C 0.03022(10) 0.2530(4) 0.51699(19) 0.0487(9) Uani 1 1 d . . . . .
H28A H 0.0190 0.3084 0.4774 0.073 Uiso 1 1 calc R U . . .
H28B H 0.0328 0.3041 0.5618 0.073 Uiso 1 1 calc R U . . .
H28C H 0.0109 0.1796 0.5235 0.073 Uiso 1 1 calc R U . . .
C29 C 0.09075(12) 0.1107(4) 0.55924(16) 0.0464(9) Uani 1 1 d . . . . .
H29A H 0.0687 0.0479 0.5707 0.070 Uiso 1 1 calc R U . . .
H29B H 0.0985 0.1626 0.6024 0.070 Uiso 1 1 calc R U . . .
H29C H 0.1157 0.0636 0.5437 0.070 Uiso 1 1 calc R U . . .
C30 C 0.08581(9) 0.2019(3) 0.22399(14) 0.0330(7) Uani 1 1 d . . . . .
H30 H 0.0943 0.2939 0.2354 0.040 Uiso 1 1 calc R U . . .
C31 C 0.12380(11) 0.1338(4) 0.19123(18) 0.0515(10) Uani 1 1 d . . . . .
H31A H 0.1488 0.1421 0.2245 0.077 Uiso 1 1 calc R U . . .
H31B H 0.1296 0.1747 0.1449 0.077 Uiso 1 1 calc R U . . .
H31C H 0.1172 0.0413 0.1835 0.077 Uiso 1 1 calc R U . . .
C32 C 0.04763(11) 0.2061(4) 0.16913(17) 0.0487(10) Uani 1 1 d . . . . .
H32A H 0.0416 0.1178 0.1511 0.073 Uiso 1 1 calc R U . . .
H32B H 0.0542 0.2629 0.1286 0.073 Uiso 1 1 calc R U . . .
H32C H 0.0229 0.2401 0.1928 0.073 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 N1 1.983(2) . ?
U1 S3 2.3630(14) . ?
U1 S1 2.679(2) . ?
U1 C11 2.708(3) . ?
U1 C15 2.709(3) . ?
U1 S2 2.7145(19) . ?
U1 C2B 2.725(3) . ?
U1 C3A 2.729(6) . ?
U1 C3B 2.729(3) . ?
U1 C12 2.729(3) . ?
U1 C4A 2.743(7) . ?
U1 C2A 2.748(6) . ?
S1 S3 0.812(3) . ?
S1 S2 2.016(3) . ?
S2 S3 1.225(3) . ?
N1 C21 1.393(3) . ?
C1 C2 1.432(2) . ?
C1 C5 1.432(2) . ?
C1 C6 1.523(2) . ?
C2 C3 1.432(2) . ?
C2 C7 1.522(2) . ?
C3 C4 1.432(2) . ?
C3 C8 1.522(2) . ?
C4 C5 1.432(2) . ?
C4 C9 1.522(2) . ?
C5 C10 1.522(2) . ?
C1A C2A 1.425(3) . ?
C1A C5A 1.425(3) . ?
C1A C6A 1.515(3) . ?
C2A C3A 1.425(3) . ?
C2A C7A 1.515(3) . ?
C3A C4A 1.425(3) . ?
C3A C8A 1.515(3) . ?
C4A C5A 1.425(3) . ?
C4A C9A 1.515(3) . ?
C5A C10A 1.515(3) . ?
C1B C2B 1.4182(13) . ?
C1B C5B 1.4184(13) . ?
C1B C6B 1.5078(14) . ?
C2B C3B 1.4183(13) . ?
C2B C7B 1.5077(14) . ?
C3B C4B 1.4182(13) . ?
C3B C8B 1.5075(14) . ?
C4B C5B 1.4184(13) . ?
C4B C9B 1.5077(14) . ?
C5B C10B 1.5075(14) . ?
C11 C15 1.406(5) . ?
C11 C12 1.413(5) . ?
C11 C16 1.503(4) . ?
C12 C13 1.418(4) . ?
C12 C17 1.499(5) . ?
C13 C14 1.393(6) . ?
C13 C18 1.517(6) . ?
C14 C15 1.422(5) . ?
C14 C19 1.515(5) . ?
C15 C20 1.502(5) . ?
C21 C26 1.420(3) . ?
C21 C22 1.432(3) . ?
C22 C23 1.378(4) . ?
C22 C27 1.516(4) . ?
C23 C24 1.390(4) . ?
C24 C25 1.371(5) . ?
C25 C26 1.400(4) . ?
C26 C30 1.506(4) . ?
C27 C29 1.525(4) . ?
C27 C28 1.543(4) . ?
C30 C32 1.538(4) . ?
C30 C31 1.539(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 S3 105.30(7) . . ?
N1 U1 S1 88.33(8) . . ?
S3 U1 S1 17.11(6) . . ?
N1 U1 C11 76.95(8) . . ?
S3 U1 C11 105.31(8) . . ?
S1 U1 C11 104.00(9) . . ?
N1 U1 C15 89.40(9) . . ?
S3 U1 C15 128.71(8) . . ?
S1 U1 C15 132.38(9) . . ?
C11 U1 C15 30.08(10) . . ?
N1 U1 S2 131.68(7) . . ?
S3 U1 S2 26.80(6) . . ?
S1 U1 S2 43.90(7) . . ?
C11 U1 S2 103.91(8) . . ?
C15 U1 S2 115.64(9) . . ?
N1 U1 C2B 82.95(8) . . ?
S3 U1 C2B 117.25(6) . . ?
S1 U1 C2B 113.74(8) . . ?
C11 U1 C2B 136.39(9) . . ?
C15 U1 C2B 113.14(9) . . ?
S2 U1 C2B 118.21(7) . . ?
N1 U1 C3A 121.59(14) . . ?
S3 U1 C3A 106.86(14) . . ?
S1 U1 C3A 115.50(15) . . ?
C11 U1 C3A 135.68(15) . . ?
C15 U1 C3A 105.91(15) . . ?
S2 U1 C3A 91.91(14) . . ?
N1 U1 C3B 109.89(9) . . ?
S3 U1 C3B 119.66(7) . . ?
S1 U1 C3B 125.97(9) . . ?
C11 U1 C3B 129.20(9) . . ?
C15 U1 C3B 99.29(9) . . ?
S2 U1 C3B 105.98(8) . . ?
C2B U1 C3B 30.1 . . ?
N1 U1 C12 98.33(8) . . ?
S3 U1 C12 79.38(8) . . ?
S1 U1 C12 83.73(10) . . ?
C11 U1 C12 30.12(10) . . ?
C15 U1 C12 49.65(11) . . ?
S2 U1 C12 73.85(8) . . ?
C2B U1 C12 162.53(9) . . ?
C3A U1 C12 134.61(15) . . ?
C3B U1 C12 138.21(9) . . ?
N1 U1 C4A 122.42(14) . . ?
S3 U1 C4A 78.28(14) . . ?
S1 U1 C4A 85.36(15) . . ?
C11 U1 C4A 159.22(15) . . ?
C15 U1 C4A 133.61(15) . . ?
S2 U1 C4A 69.86(14) . . ?
C3A U1 C4A 30.19(8) . . ?
C12 U1 C4A 137.37(15) . . ?
N1 U1 C2A 91.97(12) . . ?
S3 U1 C2A 125.25(12) . . ?
S1 U1 C2A 125.26(13) . . ?
C11 U1 C2A 129.30(13) . . ?
C15 U1 C2A 102.36(13) . . ?
S2 U1 C2A 119.03(12) . . ?
C3A U1 C2A 30.16(8) . . ?
C12 U1 C2A 149.64(13) . . ?
C4A U1 C2A 49.66(13) . . ?
S3 S1 S2 10.19(15) . . ?
S3 S1 U1 58.83(17) . . ?
S2 S1 U1 68.99(9) . . ?
S3 S2 S1 6.74(10) . . ?
S3 S2 U1 60.40(10) . . ?
S1 S2 U1 67.11(8) . . ?
S1 S3 S2 163.1(2) . . ?
S1 S3 U1 104.06(19) . . ?
S2 S3 U1 92.81(12) . . ?
C21 N1 U1 173.44(17) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 126.0 . . ?
C5 C1 C6 126.0 . . ?
C2 C1 U1 78.78(12) . . ?
C5 C1 U1 73.19(13) . . ?
C6 C1 U1 114.29(12) . . ?
C3 C2 C1 108.0 . . ?
C3 C2 C7 126.0 . . ?
C1 C2 C7 126.0 . . ?
C3 C2 U1 75.78(12) . . ?
C1 C2 U1 72.35(12) . . ?
C7 C2 U1 117.84(13) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 C8 126.0 . . ?
C4 C3 C8 126.0 . . ?
C2 C3 U1 75.72(12) . . ?
C4 C3 U1 72.37(13) . . ?
C8 C3 U1 117.87(11) . . ?
C3 C4 C5 108.0 . . ?
C3 C4 C9 126.0 . . ?
C5 C4 C9 126.0 . . ?
C3 C4 U1 78.76(13) . . ?
C5 C4 U1 73.14(11) . . ?
C9 C4 U1 114.35(12) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 C10 126.0 . . ?
C4 C5 C10 126.0 . . ?
C1 C5 U1 77.19(13) . . ?
C4 C5 U1 77.25(12) . . ?
C10 C5 U1 112.11(12) . . ?
C2A C1A C5A 108.0 . . ?
C2A C1A C6A 126.0 . . ?
C5A C1A C6A 126.0 . . ?
C2A C1A U1 74.03(17) . . ?
C5A C1A U1 74.97(19) . . ?
C6A C1A U1 117.03(16) . . ?
C1A C2A C3A 108.0 . . ?
C1A C2A C7A 126.0 . . ?
C3A C2A C7A 126.0 . . ?
C1A C2A U1 76.07(17) . . ?
C3A C2A U1 74.14(17) . . ?
C7A C2A U1 115.92(18) . . ?
C4A C3A C2A 108.0 . . ?
C4A C3A C8A 126.0 . . ?
C2A C3A C8A 126.0 . . ?
C4A C3A U1 75.45(19) . . ?
C2A C3A U1 75.69(17) . . ?
C8A C3A U1 115.08(16) . . ?
C3A C4A C5A 108.0 . . ?
C3A C4A C9A 126.0 . . ?
C5A C4A C9A 126.0 . . ?
C3A C4A U1 74.35(18) . . ?
C5A C4A U1 76.13(16) . . ?
C9A C4A U1 115.67(17) . . ?
C1A C5A C4A 108.0 . . ?
C1A C5A C10A 126.0 . . ?
C4A C5A C10A 126.0 . . ?
C1A C5A U1 75.25(18) . . ?
C4A C5A U1 73.92(16) . . ?
C10A C5A U1 116.89(17) . . ?
C2B C1B C5B 108.0 . . ?
C2B C1B C6B 126.0 . . ?
C5B C1B C6B 126.0 . . ?
C2B C1B U1 73.43(9) . . ?
C5B C1B U1 76.34(8) . . ?
C6B C1B U1 116.32(8) . . ?
C1B C2B C3B 108.0 . . ?
C1B C2B C7B 126.0 . . ?
C3B C2B C7B 126.0 . . ?
C1B C2B U1 76.65(9) . . ?
C3B C2B U1 75.06(8) . . ?
C7B C2B U1 114.57(8) . . ?
C4B C3B C2B 108.0 . . ?
C4B C3B C8B 126.0 . . ?
C2B C3B C8B 126.0 . . ?
C4B C3B U1 76.74(9) . . ?
C2B C3B U1 74.79(7) . . ?
C8B C3B U1 114.71(8) . . ?
C3B C4B C5B 108.0 . . ?
C3B C4B C9B 126.0 . . ?
C5B C4B C9B 126.0 . . ?
C3B C4B U1 73.39(9) . . ?
C5B C4B U1 76.14(8) . . ?
C9B C4B U1 116.56(7) . . ?
C4B C5B C1B 108.0 . . ?
C4B C5B C10B 126.0 . . ?
C1B C5B C10B 126.0 . . ?
C4B C5B U1 74.34(8) . . ?
C1B C5B U1 74.12(8) . . ?
C10B C5B U1 117.54(9) . . ?
C15 C11 C12 108.2(3) . . ?
C15 C11 C16 127.1(3) . . ?
C12 C11 C16 124.4(3) . . ?
C15 C11 U1 75.02(17) . . ?
C12 C11 U1 75.77(16) . . ?
C16 C11 U1 120.71(19) . . ?
C11 C12 C13 107.7(3) . . ?
C11 C12 C17 125.7(3) . . ?
C13 C12 C17 126.1(3) . . ?
C11 C12 U1 74.11(16) . . ?
C13 C12 U1 76.27(18) . . ?
C17 C12 U1 121.7(2) . . ?
C14 C13 C12 108.2(3) . . ?
C14 C13 C18 125.7(4) . . ?
C12 C13 C18 125.5(4) . . ?
C14 C13 U1 75.05(19) . . ?
C12 C13 U1 73.80(17) . . ?
C18 C13 U1 123.9(3) . . ?
C13 C14 C15 108.4(3) . . ?
C13 C14 C19 125.5(3) . . ?
C15 C14 C19 124.9(4) . . ?
C13 C14 U1 75.7(2) . . ?
C15 C14 U1 73.24(18) . . ?
C19 C14 U1 127.1(2) . . ?
C11 C15 C14 107.6(3) . . ?
C11 C15 C20 126.9(3) . . ?
C14 C15 C20 125.2(3) . . ?
C11 C15 U1 74.90(18) . . ?
C14 C15 U1 76.60(19) . . ?
C20 C15 U1 119.8(2) . . ?
N1 C21 C26 120.4(2) . . ?
N1 C21 C22 121.7(2) . . ?
C26 C21 C22 117.9(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 C27 118.6(2) . . ?
C21 C22 C27 121.9(2) . . ?
C22 C23 C24 121.7(3) . . ?
C25 C24 C23 119.5(3) . . ?
C24 C25 C26 121.0(3) . . ?
C25 C26 C21 119.8(2) . . ?
C25 C26 C30 119.0(2) . . ?
C21 C26 C30 121.2(2) . . ?
C22 C27 C29 113.1(3) . . ?
C22 C27 C28 109.5(2) . . ?
C29 C27 C28 109.1(3) . . ?
C26 C30 C32 112.2(2) . . ?
C26 C30 C31 110.3(3) . . ?
C32 C30 C31 110.8(3) . . ?

_refine_diff_density_max         2.613
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.161

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Bruker Triumph curved graphite'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0

