# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1581848'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Bis[2,6-bis(4-tert-butylphenyl)phenylcarbothioyl] disulfide'
_chemical_name_common            (TerphCS2)2
_chemical_melting_point          488-489
_chemical_formula_moiety         'C54 H58 S4'
_chemical_formula_sum            'C54 H58 S4'
_chemical_formula_weight         835.24

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'
S S 0.1246 0.1234 '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                   11.8864(6)
_cell_length_b                   13.5332(7)
_cell_length_c                   17.2923(9)
_cell_angle_alpha                79.6690(10)
_cell_angle_beta                 74.6710(10)
_cell_angle_gamma                86.6720(10)
_cell_volume                     2639.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.14

_exptl_crystal_description       Rod
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.211
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            69116
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         25.376
_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             9663
_reflns_number_gt                6848
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          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)+(0.0871P)²+0.9495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         9663
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
S1 S 0.60410(5) 0.36987(6) 0.32496(4) 0.0275(2) Uani 1 1 d . . . . .
S2 S 0.71366(6) 0.48235(6) 0.15719(4) 0.0287(2) Uani 1 1 d . . . . .
S3 S 0.75896(6) 0.29523(6) 0.29381(5) 0.0284(2) Uani 1 1 d . . . . .
S4 S 0.78283(6) 0.38305(6) 0.43758(5) 0.0289(2) Uani 1 1 d . . . . .
C45 C 1.0396(2) 0.3920(2) 0.22896(17) 0.0220(6) Uani 1 1 d . . . . .
C29 C 0.9447(2) 0.2609(2) 0.35107(17) 0.0219(6) Uani 1 1 d . . . . .
C44 C 1.0402(2) 0.2951(2) 0.28579(16) 0.0220(6) Uani 1 1 d . . . . .
C17 C 0.4733(2) 0.5900(2) 0.30433(17) 0.0227(6) Uani 1 1 d . . . . .
C30 C 0.9501(2) 0.1692(2) 0.40335(16) 0.0222(6) Uani 1 1 d . . . . .
C31 C 0.8469(2) 0.1313(2) 0.47112(17) 0.0233(6) Uani 1 1 d . . . . .
C46 C 1.0018(2) 0.4814(2) 0.25646(17) 0.0253(6) Uani 1 1 d . . . . .
H46 H 0.9719 0.4811 0.3132 0.030 Uiso 1 1 calc R U . . .
C47 C 1.0067(2) 0.5706(2) 0.20309(17) 0.0248(6) Uani 1 1 d . . . . .
H47 H 0.9785 0.6303 0.2239 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4079(2) 0.4988(2) 0.21420(17) 0.0240(6) Uani 1 1 d . . . . .
C34 C 0.6499(2) 0.0628(2) 0.59896(18) 0.0260(7) Uani 1 1 d . . . . .
C48 C 1.0517(2) 0.5762(2) 0.11944(17) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.4936(2) 0.5186(2) 0.25228(17) 0.0215(6) Uani 1 1 d . . . . .
C18 C 0.5612(2) 0.6138(2) 0.34622(17) 0.0235(6) Uani 1 1 d . . . . .
C19 C 0.5305(2) 0.6065(2) 0.43001(18) 0.0280(7) Uani 1 1 d . . . . .
H19 H 0.4536 0.5870 0.4600 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4219(2) 0.4245(2) 0.15861(17) 0.0241(6) Uani 1 1 d . . . . .
C32 C 0.8379(2) 0.1437(2) 0.55038(17) 0.0272(7) Uani 1 1 d . . . . .
H32 H 0.8990 0.1759 0.5620 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6732(2) 0.6471(2) 0.30454(17) 0.0252(6) Uani 1 1 d . . . . .
H23 H 0.6966 0.6548 0.2469 0.030 Uiso 1 1 calc R U . . .
C28 C 0.8312(2) 0.3185(2) 0.36557(17) 0.0230(6) Uani 1 1 d . . . . .
C7 C 0.4337(2) 0.2834(2) 0.05219(17) 0.0257(6) Uani 1 1 d . . . . .
C22 C 0.7507(2) 0.6690(2) 0.34580(18) 0.0279(7) Uani 1 1 d . . . . .
H22 H 0.8260 0.6927 0.3156 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3663(2) 0.6413(2) 0.31832(19) 0.0291(7) Uani 1 1 d . . . . .
H16 H 0.3512 0.6893 0.3538 0.035 Uiso 1 1 calc R U . . .
C33 C 0.7415(2) 0.1101(2) 0.61287(18) 0.0286(7) Uani 1 1 d . . . . .
H33 H 0.7379 0.1196 0.6666 0.034 Uiso 1 1 calc R U . . .
C50 C 1.0839(2) 0.3965(2) 0.14590(18) 0.0292(7) Uani 1 1 d . . . . .
H50 H 1.1108 0.3364 0.1254 0.035 Uiso 1 1 calc R U . . .
C49 C 1.0903(2) 0.4860(2) 0.09192(17) 0.0278(7) Uani 1 1 d . . . . .
H49 H 1.1213 0.4863 0.0353 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6093(2) 0.6270(2) 0.47102(18) 0.0291(7) Uani 1 1 d . . . . .
H20 H 0.5856 0.6200 0.5287 0.035 Uiso 1 1 calc R U . . .
C1 C 0.6074(2) 0.4628(2) 0.23845(17) 0.0221(6) Uani 1 1 d . . . . .
C6 C 0.4609(2) 0.2564(2) 0.12749(18) 0.0297(7) Uani 1 1 d . . . . .
H6 H 0.4839 0.1891 0.1435 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3995(2) 0.3832(2) 0.03263(18) 0.0283(7) Uani 1 1 d . . . . .
H12 H 0.3798 0.4049 -0.0176 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3936(2) 0.4512(2) 0.08458(18) 0.0279(7) Uani 1 1 d . . . . .
H13 H 0.3693 0.5183 0.0691 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7221(2) 0.6575(2) 0.43031(17) 0.0253(6) Uani 1 1 d . . . . .
C14 C 0.3026(2) 0.5532(2) 0.22969(19) 0.0290(7) Uani 1 1 d . . . . .
H14 H 0.2441 0.5418 0.2041 0.035 Uiso 1 1 calc R U . . .
C42 C 1.1480(2) 0.1471(2) 0.32672(17) 0.0284(7) Uani 1 1 d . . . . .
H42 H 1.2180 0.1082 0.3185 0.034 Uiso 1 1 calc R U . . .
C41 C 1.0534(2) 0.1134(2) 0.39007(17) 0.0265(7) Uani 1 1 d . . . . .
H41 H 1.0587 0.0515 0.4249 0.032 Uiso 1 1 calc R U . . .
C51 C 1.0584(2) 0.6775(2) 0.06239(18) 0.0301(7) Uani 1 1 d . . . . .
C15 C 0.2823(2) 0.6227(2) 0.28111(19) 0.0330(7) Uani 1 1 d . . . . .
H15 H 0.2100 0.6581 0.2910 0.040 Uiso 1 1 calc R U . . .
C43 C 1.1422(2) 0.2363(2) 0.27535(18) 0.0271(7) Uani 1 1 d . . . . .
H43 H 1.2084 0.2583 0.2321 0.033 Uiso 1 1 calc R U . . .
C35 C 0.5385(2) 0.0294(2) 0.66568(19) 0.0323(7) Uani 1 1 d . . . . .
C40 C 0.7567(2) 0.0821(2) 0.45739(19) 0.0315(7) Uani 1 1 d . . . . .
H40 H 0.7610 0.0713 0.4039 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4381(3) 0.2068(2) -0.00305(19) 0.0321(7) Uani 1 1 d . . . . .
C5 C 0.4551(2) 0.3245(2) 0.17898(19) 0.0295(7) Uani 1 1 d . . . . .
H5 H 0.4741 0.3030 0.2294 0.035 Uiso 1 1 calc R U . . .
C39 C 0.6610(3) 0.0486(2) 0.51976(19) 0.0346(7) Uani 1 1 d . . . . .
H39 H 0.6010 0.0148 0.5082 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5129(3) -0.0811(2) 0.6676(2) 0.0381(8) Uani 1 1 d . . . . .
H38A H 0.5781 -0.1234 0.6795 0.057 Uiso 1 1 calc R U . . .
H38B H 0.5030 -0.0893 0.6147 0.057 Uiso 1 1 calc R U . . .
H38C H 0.4413 -0.1010 0.7100 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8091(3) 0.6834(2) 0.47494(19) 0.0348(7) Uani 1 1 d . . . . .
C37 C 0.5484(3) 0.0414(3) 0.7498(2) 0.0434(8) Uani 1 1 d . . . . .
H37A H 0.6160 0.0030 0.7617 0.065 Uiso 1 1 calc R U . . .
H37B H 0.4774 0.0165 0.7909 0.065 Uiso 1 1 calc R U . . .
H37C H 0.5581 0.1126 0.7508 0.065 Uiso 1 1 calc R U . . .
C25 C 0.9316(3) 0.6438(3) 0.4379(2) 0.0454(9) Uani 1 1 d . . . . .
H25A H 0.9574 0.6741 0.3804 0.068 Uiso 1 1 calc R U . . .
H25B H 0.9297 0.5706 0.4428 0.068 Uiso 1 1 calc R U . . .
H25C H 0.9861 0.6614 0.4670 0.068 Uiso 1 1 calc R U . . .
C53 C 1.1256(3) 0.6712(3) -0.02514(19) 0.0420(8) Uani 1 1 d . . . . .
H53A H 1.2066 0.6509 -0.0267 0.063 Uiso 1 1 calc R U . . .
H53B H 1.1243 0.7370 -0.0595 0.063 Uiso 1 1 calc R U . . .
H53C H 1.0892 0.6215 -0.0454 0.063 Uiso 1 1 calc R U . . .
C36 C 0.4365(3) 0.0952(3) 0.6458(2) 0.0447(9) Uani 1 1 d . . . . .
H36A H 0.3640 0.0737 0.6866 0.067 Uiso 1 1 calc R U . . .
H36B H 0.4296 0.0882 0.5918 0.067 Uiso 1 1 calc R U . . .
H36C H 0.4510 0.1656 0.6463 0.067 Uiso 1 1 calc R U . . .
C54 C 0.9335(3) 0.7153(3) 0.0631(2) 0.0454(9) Uani 1 1 d . . . . .
H54A H 0.8939 0.6672 0.0435 0.068 Uiso 1 1 calc R U . . .
H54B H 0.9366 0.7807 0.0275 0.068 Uiso 1 1 calc R U . . .
H54C H 0.8905 0.7221 0.1187 0.068 Uiso 1 1 calc R U . . .
C52 C 1.1193(3) 0.7535(3) 0.0930(2) 0.0470(9) Uani 1 1 d . . . . .
H52A H 1.0735 0.7634 0.1472 0.071 Uiso 1 1 calc R U . . .
H52B H 1.1262 0.8177 0.0554 0.071 Uiso 1 1 calc R U . . .
H52C H 1.1973 0.7281 0.0958 0.071 Uiso 1 1 calc R U . . .
C26 C 0.8122(3) 0.7969(3) 0.4667(3) 0.0566(11) Uani 1 1 d . . . . .
H26A H 0.8695 0.8150 0.4934 0.085 Uiso 1 1 calc R U . . .
H26B H 0.7349 0.8220 0.4925 0.085 Uiso 1 1 calc R U . . .
H26C H 0.8344 0.8270 0.4089 0.085 Uiso 1 1 calc R U . . .
C27 C 0.7747(3) 0.6377(4) 0.5657(2) 0.0653(12) Uani 1 1 d . . . . .
H27A H 0.8354 0.6519 0.5910 0.098 Uiso 1 1 calc R U . . .
H27B H 0.7665 0.5649 0.5718 0.098 Uiso 1 1 calc R U . . .
H27C H 0.7004 0.6673 0.5922 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4195(4) 0.2515(3) -0.0849(2) 0.0658(12) Uani 1 1 d . . . . .
H11A H 0.3433 0.2854 -0.0777 0.099 Uiso 1 1 calc R U . . .
H11B H 0.4222 0.1980 -0.1168 0.099 Uiso 1 1 calc R U . . .
H11C H 0.4810 0.3001 -0.1137 0.099 Uiso 1 1 calc R U . . .
C10 C 0.3388(4) 0.1314(3) 0.0398(3) 0.0706(13) Uani 1 1 d . . . . .
H10A H 0.2637 0.1672 0.0486 0.106 Uiso 1 1 calc R U . . .
H10B H 0.3506 0.0983 0.0924 0.106 Uiso 1 1 calc R U . . .
H10C H 0.3392 0.0808 0.0057 0.106 Uiso 1 1 calc R U . . .
C9 C 0.5522(4) 0.1479(4) -0.0131(3) 0.0871(17) Uani 1 1 d . . . . .
H9A H 0.5537 0.0988 -0.0487 0.131 Uiso 1 1 calc R U . . .
H9B H 0.5589 0.1128 0.0403 0.131 Uiso 1 1 calc R U . . .
H9C H 0.6175 0.1941 -0.0373 0.131 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
S1 C1 1.766(3) . ?
S1 S3 2.0381(9) . ?
S2 C1 1.614(3) . ?
S3 C28 1.764(3) . ?
S4 C28 1.611(3) . ?
C45 C50 1.384(4) . ?
C45 C46 1.387(4) . ?
C45 C44 1.492(4) . ?
C29 C44 1.405(4) . ?
C29 C30 1.408(4) . ?
C29 C28 1.504(3) . ?
C44 C43 1.400(4) . ?
C17 C16 1.398(4) . ?
C17 C2 1.405(4) . ?
C17 C18 1.498(4) . ?
C30 C41 1.391(4) . ?
C30 C31 1.496(4) . ?
C31 C32 1.386(4) . ?
C31 C40 1.386(4) . ?
C46 C47 1.376(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(4) . ?
C47 H47 0.9500 . ?
C3 C14 1.402(4) . ?
C3 C2 1.412(4) . ?
C3 C4 1.485(4) . ?
C34 C33 1.388(4) . ?
C34 C39 1.388(4) . ?
C34 C35 1.538(4) . ?
C48 C49 1.398(4) . ?
C48 C51 1.532(4) . ?
C2 C1 1.494(3) . ?
C18 C19 1.384(4) . ?
C18 C23 1.393(4) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C4 C13 1.390(4) . ?
C4 C5 1.396(4) . ?
C32 C33 1.385(4) . ?
C32 H32 0.9500 . ?
C23 C22 1.378(4) . ?
C23 H23 0.9500 . ?
C7 C12 1.395(4) . ?
C7 C6 1.404(4) . ?
C7 C8 1.521(4) . ?
C22 C21 1.392(4) . ?
C22 H22 0.9500 . ?
C16 C15 1.378(4) . ?
C16 H16 0.9500 . ?
C33 H33 0.9500 . ?
C50 C49 1.383(4) . ?
C50 H50 0.9500 . ?
C49 H49 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C6 C5 1.379(4) . ?
C6 H6 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C21 C24 1.533(4) . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C42 C43 1.375(4) . ?
C42 C41 1.379(4) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?
C51 C53 1.529(4) . ?
C51 C52 1.532(4) . ?
C51 C54 1.539(4) . ?
C15 H15 0.9500 . ?
C43 H43 0.9500 . ?
C35 C37 1.528(5) . ?
C35 C38 1.536(4) . ?
C35 C36 1.538(4) . ?
C40 C39 1.378(4) . ?
C40 H40 0.9500 . ?
C8 C11 1.504(5) . ?
C8 C9 1.517(5) . ?
C8 C10 1.546(5) . ?
C5 H5 0.9500 . ?
C39 H39 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 C26 1.519(5) . ?
C24 C27 1.534(5) . ?
C24 C25 1.536(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
C1 S1 S3 103.54(9) . . ?
C28 S3 S1 102.90(10) . . ?
C50 C45 C46 117.3(3) . . ?
C50 C45 C44 120.4(2) . . ?
C46 C45 C44 122.2(2) . . ?
C44 C29 C30 121.2(2) . . ?
C44 C29 C28 121.4(2) . . ?
C30 C29 C28 117.4(2) . . ?
C43 C44 C29 118.0(2) . . ?
C43 C44 C45 118.6(2) . . ?
C29 C44 C45 123.4(2) . . ?
C16 C17 C2 118.9(2) . . ?
C16 C17 C18 118.1(3) . . ?
C2 C17 C18 123.0(2) . . ?
C41 C30 C29 118.5(2) . . ?
C41 C30 C31 120.4(2) . . ?
C29 C30 C31 121.1(2) . . ?
C32 C31 C40 117.3(3) . . ?
C32 C31 C30 121.2(2) . . ?
C40 C31 C30 121.5(3) . . ?
C47 C46 C45 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 122.0(3) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C14 C3 C2 117.8(3) . . ?
C14 C3 C4 117.8(2) . . ?
C2 C3 C4 124.4(2) . . ?
C33 C34 C39 116.8(3) . . ?
C33 C34 C35 123.3(3) . . ?
C39 C34 C35 119.9(3) . . ?
C47 C48 C49 116.6(3) . . ?
C47 C48 C51 120.3(2) . . ?
C49 C48 C51 123.0(3) . . ?
C17 C2 C3 120.9(2) . . ?
C17 C2 C1 118.8(2) . . ?
C3 C2 C1 120.3(2) . . ?
C19 C18 C23 117.3(3) . . ?
C19 C18 C17 119.6(2) . . ?
C23 C18 C17 123.1(2) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C13 C4 C5 116.6(3) . . ?
C13 C4 C3 120.0(2) . . ?
C5 C4 C3 123.2(3) . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C22 C23 C18 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C29 C28 S4 125.4(2) . . ?
C29 C28 S3 107.21(19) . . ?
S4 C28 S3 127.23(16) . . ?
C12 C7 C6 116.1(3) . . ?
C12 C7 C8 122.5(3) . . ?
C6 C7 C8 121.4(3) . . ?
C23 C22 C21 122.1(3) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C32 C33 C34 121.6(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C49 C50 C45 121.9(3) . . ?
C49 C50 H50 119.1 . . ?
C45 C50 H50 119.1 . . ?
C50 C49 C48 121.0(3) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C2 C1 S2 125.6(2) . . ?
C2 C1 S1 108.32(19) . . ?
S2 C1 S1 126.01(16) . . ?
C5 C6 C7 122.1(3) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C13 C12 C7 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C12 C13 C4 122.1(3) . . ?
C12 C13 H13 118.9 . . ?
C4 C13 H13 118.9 . . ?
C20 C21 C22 116.4(3) . . ?
C20 C21 C24 122.2(3) . . ?
C22 C21 C24 121.2(3) . . ?
C15 C14 C3 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C3 C14 H14 119.3 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C41 C30 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C30 C41 H41 119.7 . . ?
C53 C51 C52 108.2(3) . . ?
C53 C51 C48 112.7(2) . . ?
C52 C51 C48 109.4(2) . . ?
C53 C51 C54 108.8(3) . . ?
C52 C51 C54 108.9(3) . . ?
C48 C51 C54 108.7(2) . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C42 C43 C44 120.9(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C37 C35 C38 108.6(3) . . ?
C37 C35 C34 111.9(2) . . ?
C38 C35 C34 110.5(2) . . ?
C37 C35 C36 108.8(3) . . ?
C38 C35 C36 109.0(3) . . ?
C34 C35 C36 108.0(2) . . ?
C39 C40 C31 121.4(3) . . ?
C39 C40 H40 119.3 . . ?
C31 C40 H40 119.3 . . ?
C11 C8 C9 110.3(3) . . ?
C11 C8 C7 113.9(3) . . ?
C9 C8 C7 110.3(3) . . ?
C11 C8 C10 107.4(3) . . ?
C9 C8 C10 107.2(3) . . ?
C7 C8 C10 107.4(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C40 C39 C34 121.7(3) . . ?
C40 C39 H39 119.1 . . ?
C34 C39 H39 119.1 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C26 C24 C21 108.3(2) . . ?
C26 C24 C27 108.7(3) . . ?
C21 C24 C27 112.1(3) . . ?
C26 C24 C25 109.3(3) . . ?
C21 C24 C25 110.7(2) . . ?
C27 C24 C25 107.6(3) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.075



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexanes'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1581849'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_7                   
;
PROBLEM: Check Calcd Positive Residual Density on     La1       1.74 eA-3  
RESPONSE: Possible minor unresolved twinning.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tris[2,6-bis(4-tert-butylphenyl)phenyldithiocarboxylato] lanthanum(III)'
_chemical_name_common            (TerphCS2)3La
_chemical_melting_point          535-543
_chemical_formula_moiety         'C81 H87 La S6, 2(C H2 Cl2)'
_chemical_formula_sum            'C83 H91 Cl4 La S6'
_chemical_formula_weight         1561.62

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_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                   20.1124(13)
_cell_length_b                   25.4125(16)
_cell_length_c                   17.7928(11)
_cell_angle_alpha                90
_cell_angle_beta                 120.118(3)
_cell_angle_gamma                90
_cell_volume                     7866.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.31

_exptl_crystal_description       Rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             3240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.880
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5543
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            131732
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.418
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9834
_reflns_number_gt                8455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    ORTEP-32
_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)+(0.0504P)²+18.8363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         9834
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.5000 0.67797(12) 0.7500 0.0175(6) Uani 1 2 d S T P . .
C2 C 0.5000 0.61906(12) 0.7500 0.0168(6) Uani 1 2 d S T P . .
C3 C 0.51476(13) 0.59115(9) 0.69122(14) 0.0199(4) Uani 1 1 d . . . . .
C4 C 0.51321(15) 0.53592(10) 0.69150(16) 0.0266(5) Uani 1 1 d . . . . .
H4 H 0.5214 0.5169 0.6508 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5000 0.50879(14) 0.7500 0.0297(8) Uani 1 2 d S T P . .
H5 H 0.5000 0.4714 0.7500 0.036 Uiso 1 2 calc R U P . .
C6 C 0.53280(13) 0.61612(9) 0.62753(14) 0.0206(4) Uani 1 1 d . . . . .
C7 C 0.59295(15) 0.59536(10) 0.61919(16) 0.0288(5) Uani 1 1 d . . . . .
H7 H 0.6236 0.5680 0.6572 0.035 Uiso 1 1 calc R U . . .
C8 C 0.60901(15) 0.61365(11) 0.55698(16) 0.0290(5) Uani 1 1 d . . . . .
H8 H 0.6502 0.5983 0.5529 0.035 Uiso 1 1 calc R U . . .
C9 C 0.56636(14) 0.65398(9) 0.49992(15) 0.0228(5) Uani 1 1 d . . . . .
C10 C 0.50631(14) 0.67487(10) 0.50839(15) 0.0229(5) Uani 1 1 d . . . . .
H10 H 0.4760 0.7025 0.4707 0.028 Uiso 1 1 calc R U . . .
C11 C 0.48959(13) 0.65625(9) 0.57083(14) 0.0211(4) Uani 1 1 d . . . . .
H11 H 0.4481 0.6712 0.5747 0.025 Uiso 1 1 calc R U . . .
C12 C 0.58451(15) 0.67155(11) 0.42941(16) 0.0295(5) Uani 1 1 d . . . . .
C13 C 0.67004(18) 0.68379(16) 0.4694(2) 0.0468(8) Uani 1 1 d . . . . .
H13A H 0.6814 0.6918 0.4231 0.070 Uiso 1 1 calc R U . . .
H13B H 0.7003 0.6532 0.5025 0.070 Uiso 1 1 calc R U . . .
H13C H 0.6833 0.7142 0.5083 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5384(2) 0.71896(16) 0.3799(3) 0.0579(10) Uani 1 1 d . . . . .
H14A H 0.5473 0.7477 0.4207 0.087 Uiso 1 1 calc R U . . .
H14B H 0.4836 0.7099 0.3484 0.087 Uiso 1 1 calc R U . . .
H14C H 0.5543 0.7301 0.3385 0.087 Uiso 1 1 calc R U . . .
C15 C 0.5665(3) 0.62514(16) 0.3671(2) 0.0593(10) Uani 1 1 d . . . . .
H15A H 0.5113 0.6177 0.3373 0.089 Uiso 1 1 calc R U . . .
H15B H 0.5951 0.5940 0.4001 0.089 Uiso 1 1 calc R U . . .
H15C H 0.5816 0.6340 0.3242 0.089 Uiso 1 1 calc R U . . .
C16 C 0.56970(13) 0.85358(9) 0.93687(14) 0.0202(4) Uani 1 1 d . . . . .
C17 C 0.64217(13) 0.87758(9) 1.00792(15) 0.0206(4) Uani 1 1 d . . . . .
C18 C 0.71008(13) 0.87309(9) 1.00427(15) 0.0220(5) Uani 1 1 d . . . . .
C19 C 0.77745(14) 0.89640(10) 1.06938(16) 0.0257(5) Uani 1 1 d . . . . .
H19 H 0.8238 0.8931 1.0678 0.031 Uiso 1 1 calc R U . . .
C20 C 0.77731(15) 0.92420(11) 1.13609(17) 0.0314(6) Uani 1 1 d . . . . .
H20 H 0.8231 0.9405 1.1794 0.038 Uiso 1 1 calc R U . . .
C21 C 0.71056(15) 0.92827(11) 1.13983(16) 0.0299(5) Uani 1 1 d . . . . .
H21 H 0.7111 0.9472 1.1862 0.036 Uiso 1 1 calc R U . . .
C22 C 0.64218(14) 0.90498(10) 1.07659(15) 0.0236(5) Uani 1 1 d . . . . .
C23 C 0.57189(14) 0.91037(10) 1.08379(15) 0.0243(5) Uani 1 1 d . . . . .
C24 C 0.53067(18) 0.86783(11) 1.0874(2) 0.0382(7) Uani 1 1 d . . . . .
H24 H 0.5469 0.8332 1.0841 0.046 Uiso 1 1 calc R U . . .
C25 C 0.46630(19) 0.87460(12) 1.0957(2) 0.0417(7) Uani 1 1 d . . . . .
H25 H 0.4396 0.8444 1.0983 0.050 Uiso 1 1 calc R U . . .
C26 C 0.43996(15) 0.92393(11) 1.10038(18) 0.0300(5) Uani 1 1 d . . . . .
C27 C 0.4815(2) 0.96606(12) 1.0973(3) 0.0544(10) Uani 1 1 d . . . . .
H27 H 0.4653 1.0007 1.1004 0.065 Uiso 1 1 calc R U . . .
C28 C 0.5459(2) 0.95954(12) 1.0897(3) 0.0495(9) Uani 1 1 d . . . . .
H28 H 0.5731 0.9898 1.0884 0.059 Uiso 1 1 calc R U . . .
C29 C 0.36670(16) 0.93241(12) 1.10532(19) 0.0343(6) Uani 1 1 d . . . . .
C30 C 0.35192(19) 0.88686(16) 1.1502(2) 0.0544(9) Uani 1 1 d . . . . .
H30A H 0.3477 0.8541 1.1189 0.082 Uiso 1 1 calc R U . . .
H30B H 0.3039 0.8930 1.1504 0.082 Uiso 1 1 calc R U . . .
H30C H 0.3946 0.8840 1.2101 0.082 Uiso 1 1 calc R U . . .
C31 C 0.29929(19) 0.93799(16) 1.0129(2) 0.0532(9) Uani 1 1 d . . . . .
H31A H 0.2964 0.9067 0.9791 0.080 Uiso 1 1 calc R U . . .
H31B H 0.3068 0.9693 0.9858 0.080 Uiso 1 1 calc R U . . .
H31C H 0.2514 0.9416 1.0144 0.080 Uiso 1 1 calc R U . . .
C32 C 0.3717(3) 0.98307(19) 1.1548(4) 0.0892(18) Uani 1 1 d . . . . .
H32A H 0.3238 0.9880 1.1556 0.134 Uiso 1 1 calc R U . . .
H32B H 0.3798 1.0131 1.1258 0.134 Uiso 1 1 calc R U . . .
H32C H 0.4148 0.9805 1.2145 0.134 Uiso 1 1 calc R U . . .
C33 C 0.71314(13) 0.84521(9) 0.93213(15) 0.0212(4) Uani 1 1 d . . . . .
C34 C 0.66988(13) 0.86168(10) 0.84558(15) 0.0230(5) Uani 1 1 d . . . . .
H34 H 0.6352 0.8903 0.8312 0.028 Uiso 1 1 calc R U . . .
C35 C 0.67686(14) 0.83678(10) 0.78030(15) 0.0245(5) Uani 1 1 d . . . . .
H35 H 0.6467 0.8488 0.7221 0.029 Uiso 1 1 calc R U . . .
C36 C 0.72694(14) 0.79478(10) 0.79800(16) 0.0237(5) Uani 1 1 d . . . . .
C37 C 0.76965(14) 0.77834(9) 0.88442(16) 0.0238(5) Uani 1 1 d . . . . .
H37 H 0.8037 0.7493 0.8985 0.029 Uiso 1 1 calc R U . . .
C38 C 0.76372(13) 0.80323(9) 0.95028(16) 0.0222(5) Uani 1 1 d . . . . .
H38 H 0.7945 0.7915 1.0085 0.027 Uiso 1 1 calc R U . . .
C39 C 0.73947(15) 0.76903(11) 0.72763(17) 0.0306(6) Uani 1 1 d . . . . .
C40 C 0.7222(2) 0.71053(14) 0.7201(2) 0.0502(9) Uani 1 1 d . . . . .
H40A H 0.7357 0.6946 0.6794 0.075 Uiso 1 1 calc R U . . .
H40B H 0.6673 0.7052 0.6987 0.075 Uiso 1 1 calc R U . . .
H40C H 0.7523 0.6940 0.7773 0.075 Uiso 1 1 calc R U . . .
C41 C 0.6894(2) 0.79534(18) 0.6379(2) 0.0605(10) Uani 1 1 d . . . . .
H41A H 0.7023 0.7804 0.5961 0.091 Uiso 1 1 calc R U . . .
H41B H 0.6992 0.8333 0.6430 0.091 Uiso 1 1 calc R U . . .
H41C H 0.6350 0.7889 0.6179 0.091 Uiso 1 1 calc R U . . .
C42 C 0.82350(18) 0.77705(14) 0.7527(2) 0.0437(7) Uani 1 1 d . . . . .
H42A H 0.8571 0.7608 0.8094 0.066 Uiso 1 1 calc R U . . .
H42B H 0.8346 0.8148 0.7558 0.066 Uiso 1 1 calc R U . . .
H42C H 0.8327 0.7607 0.7088 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3559(2) 0.58146(13) 0.3781(2) 0.0469(8) Uani 1 1 d . . . . .
H43A H 0.4076 0.5973 0.4018 0.056 Uiso 1 1 calc R U . . .
H43B H 0.3208 0.6092 0.3768 0.056 Uiso 1 1 calc R U . . .
S1 S 0.41459(3) 0.70917(2) 0.71099(4) 0.01983(12) Uani 1 1 d . . . . .
S2 S 0.55939(4) 0.78786(2) 0.93385(4) 0.02310(12) Uani 1 1 d . . . . .
S3 S 0.50521(3) 0.89441(2) 0.85881(4) 0.02494(13) Uani 1 1 d . . . . .
La1 La 0.5000 0.80725(2) 0.7500 0.02110(6) Uani 1 2 d S T P . .
Cl1 Cl 0.36055(9) 0.53157(4) 0.44665(8) 0.0835(4) Uani 1 1 d . . . . .
Cl2 Cl 0.32388(7) 0.56021(4) 0.27160(7) 0.0724(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
C1 C2 1.497(4) . ?
C1 S1 1.6925(16) 2_656 ?
C1 S1 1.6926(16) . ?
C2 C3 1.413(3) 2_656 ?
C2 C3 1.413(3) . ?
C3 C4 1.404(3) . ?
C3 C6 1.494(3) . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C4 1.381(3) 2_656 ?
C5 H5 0.9500 . ?
C6 C11 1.390(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(3) . ?
C9 C12 1.538(3) . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C14 1.506(4) . ?
C12 C13 1.528(4) . ?
C12 C15 1.532(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.499(3) . ?
C16 S2 1.680(2) . ?
C16 S3 1.697(2) . ?
C16 La1 3.119(2) . ?
C17 C18 1.404(3) . ?
C17 C22 1.406(3) . ?
C18 C19 1.398(3) . ?
C18 C33 1.494(3) . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.489(3) . ?
C23 C28 1.379(4) . ?
C23 C24 1.383(4) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(4) . ?
C26 C29 1.535(4) . ?
C27 C28 1.377(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.517(4) . ?
C29 C31 1.525(5) . ?
C29 C32 1.534(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.396(3) . ?
C33 C34 1.400(3) . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(3) . ?
C36 C39 1.541(3) . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.517(4) . ?
C39 C42 1.530(4) . ?
C39 C41 1.548(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Cl1 1.729(4) . ?
C43 Cl2 1.752(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
S1 La1 2.9068(6) . ?
S2 La1 2.9067(6) . ?
S3 La1 2.9087(6) . ?
La1 S2 2.9068(6) 2_656 ?
La1 S1 2.9068(6) 2_656 ?
La1 S3 2.9088(6) 2_656 ?
La1 C16 3.119(2) 2_656 ?

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
C2 C1 S1 117.93(10) . 2_656 ?
C2 C1 S1 117.93(10) . . ?
S1 C1 S1 124.13(19) 2_656 . ?
C3 C2 C3 119.7(3) 2_656 . ?
C3 C2 C1 120.13(14) 2_656 . ?
C3 C2 C1 120.13(14) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 C6 116.2(2) . . ?
C2 C3 C6 124.7(2) . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C4 120.1(3) 2_656 . ?
C4 C5 H5 120.0 2_656 . ?
C4 C5 H5 120.0 . . ?
C11 C6 C7 117.4(2) . . ?
C11 C6 C3 124.1(2) . . ?
C7 C6 C3 118.3(2) . . ?
C8 C7 C6 121.5(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 116.8(2) . . ?
C8 C9 C12 119.8(2) . . ?
C10 C9 C12 123.4(2) . . ?
C11 C10 C9 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C6 C11 C10 120.9(2) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C14 C12 C13 109.2(3) . . ?
C14 C12 C15 109.9(3) . . ?
C13 C12 C15 107.2(3) . . ?
C14 C12 C9 112.4(2) . . ?
C13 C12 C9 110.6(2) . . ?
C15 C12 C9 107.4(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 S2 118.92(17) . . ?
C17 C16 S3 117.52(17) . . ?
S2 C16 S3 123.38(14) . . ?
C17 C16 La1 141.22(15) . . ?
S2 C16 La1 66.96(7) . . ?
S3 C16 La1 66.93(7) . . ?
C18 C17 C22 120.3(2) . . ?
C18 C17 C16 119.0(2) . . ?
C22 C17 C16 120.7(2) . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 C33 118.2(2) . . ?
C17 C18 C33 122.6(2) . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 118.7(2) . . ?
C21 C22 C23 119.0(2) . . ?
C17 C22 C23 122.3(2) . . ?
C28 C23 C24 116.4(2) . . ?
C28 C23 C22 120.2(2) . . ?
C24 C23 C22 123.3(2) . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C27 C26 C25 116.4(3) . . ?
C27 C26 C29 120.9(3) . . ?
C25 C26 C29 122.7(2) . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 121.9(3) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
C30 C29 C31 109.6(3) . . ?
C30 C29 C32 108.2(3) . . ?
C31 C29 C32 107.9(3) . . ?
C30 C29 C26 111.7(3) . . ?
C31 C29 C26 108.1(2) . . ?
C32 C29 C26 111.2(2) . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.5(2) . . ?
C38 C33 C18 120.2(2) . . ?
C34 C33 C18 122.2(2) . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 121.7(2) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C37 117.0(2) . . ?
C35 C36 C39 122.5(2) . . ?
C37 C36 C39 120.4(2) . . ?
C38 C37 C36 121.8(2) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C33 121.0(2) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C40 C39 C42 109.1(3) . . ?
C40 C39 C36 111.4(2) . . ?
C42 C39 C36 108.3(2) . . ?
C40 C39 C41 109.3(3) . . ?
C42 C39 C41 107.1(3) . . ?
C36 C39 C41 111.6(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1 C43 Cl2 113.41(18) . . ?
Cl1 C43 H43A 108.9 . . ?
Cl2 C43 H43A 108.9 . . ?
Cl1 C43 H43B 108.9 . . ?
Cl2 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C1 S1 La1 86.97(10) . . ?
C16 S2 La1 80.91(8) . . ?
C16 S3 La1 80.60(8) . . ?
S2 La1 S2 160.48(2) . 2_656 ?
S2 La1 S1 74.094(17) . 2_656 ?
S2 La1 S1 89.043(16) 2_656 2_656 ?
S2 La1 S1 89.041(17) . . ?
S2 La1 S1 74.097(17) 2_656 . ?
S1 La1 S1 61.92(2) 2_656 . ?
S2 La1 S3 61.500(17) . . ?
S2 La1 S3 137.335(18) 2_656 . ?
S1 La1 S3 132.406(17) 2_656 . ?
S1 La1 S3 129.159(17) . . ?
S2 La1 S3 137.336(18) . 2_656 ?
S2 La1 S3 61.499(17) 2_656 2_656 ?
S1 La1 S3 129.161(17) 2_656 2_656 ?
S1 La1 S3 132.407(16) . 2_656 ?
S3 La1 S3 80.82(3) . 2_656 ?
S2 La1 C16 167.10(5) . 2_656 ?
S2 La1 C16 32.14(4) 2_656 2_656 ?
S1 La1 C16 118.28(4) 2_656 2_656 ?
S1 La1 C16 99.99(4) . 2_656 ?
S3 La1 C16 105.60(5) . 2_656 ?
S3 La1 C16 32.47(4) 2_656 2_656 ?
S2 La1 C16 32.14(4) . . ?
S2 La1 C16 167.09(5) 2_656 . ?
S1 La1 C16 99.99(4) 2_656 . ?
S1 La1 C16 118.28(4) . . ?
S3 La1 C16 32.47(4) . . ?
S3 La1 C16 105.60(5) 2_656 . ?
C16 La1 C16 135.65(9) 2_656 . ?

_refine_diff_density_max         1.672
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.089


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
_chemical_properties_physical    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_7tol
_database_code_depnum_ccdc_archive 'CCDC 1581851'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_7tol                
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        7.3 Ratio 
RESPONSE: Disordered tert-butyl carbons - unable to model secondary positions.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tris[2,6-bis(4-tert-butylphenyl)phenyldithiocarboxylato]-(toluene) lanthanum(III) toluene solvate'
_chemical_name_common            (TerphCS2)3La(toluene)
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H95 La S6, C7 H8'
_chemical_formula_sum            'C95 H103 La S6'
_chemical_formula_weight         1576.04

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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                   14.1644(8)
_cell_length_b                   15.2313(8)
_cell_length_c                   21.2845(12)
_cell_angle_alpha                77.987(3)
_cell_angle_beta                 70.849(3)
_cell_angle_gamma                75.738(2)
_cell_volume                     4163.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.43

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.709
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            66065
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.393
_diffrn_reflns_theta_max         25.441
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15364
_reflns_number_gt                13962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    ORTEP-32
_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)+(0.0528P)²+7.5612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         15364
_refine_ls_number_parameters     939
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.050
_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
La1 La 0.69570(2) 0.64688(2) 0.70884(2) 0.01674(6) Uani 1 1 d . . . . .
S5 S 0.82936(5) 0.58357(5) 0.79570(4) 0.02008(15) Uani 1 1 d . . . . .
S6 S 0.60444(5) 0.60865(5) 0.85393(4) 0.02176(16) Uani 1 1 d . . . . .
S1 S 0.73888(5) 0.44752(5) 0.70420(4) 0.01928(15) Uani 1 1 d . . . . .
S4 S 0.77136(6) 0.79935(5) 0.61055(4) 0.02127(16) Uani 1 1 d . . . . .
S3 S 0.65360(5) 0.82932(5) 0.75163(4) 0.01982(15) Uani 1 1 d . . . . .
S2 S 0.88125(6) 0.56740(5) 0.61451(4) 0.02219(16) Uani 1 1 d . . . . .
C2 C 0.8949(2) 0.39124(18) 0.59767(14) 0.0157(6) Uani 1 1 d . . . . .
C6 C 0.9295(2) 0.31830(19) 0.50017(14) 0.0183(6) Uani 1 1 d . . . . .
H6 H 0.9187 0.3178 0.4585 0.022 Uiso 1 1 calc R U . . .
C11 C 1.0163(2) 0.2937(2) 0.81477(15) 0.0226(6) Uani 1 1 d . . . . .
C7 C 0.8801(2) 0.39218(19) 0.53539(14) 0.0165(6) Uani 1 1 d . . . . .
C29 C 0.7486(2) 0.95748(19) 0.65881(14) 0.0196(6) Uani 1 1 d . . . . .
C5 C 0.9940(2) 0.24548(19) 0.52485(14) 0.0188(6) Uani 1 1 d . . . . .
H5 H 1.0286 0.1961 0.4998 0.023 Uiso 1 1 calc R U . . .
C13 C 0.9540(2) 0.2374(2) 0.74033(15) 0.0207(6) Uani 1 1 d . . . . .
H13 H 0.9251 0.1920 0.7327 0.025 Uiso 1 1 calc R U . . .
C38 C 1.0937(2) 0.74397(19) 0.67459(15) 0.0191(6) Uani 1 1 d . . . . .
C18 C 0.8096(2) 0.46671(19) 0.50598(14) 0.0169(6) Uani 1 1 d . . . . .
C56 C 0.7364(2) 0.5379(2) 0.92959(14) 0.0202(6) Uani 1 1 d . . . . .
C3 C 0.9582(2) 0.31657(19) 0.62425(14) 0.0164(6) Uani 1 1 d . . . . .
C22 C 0.6552(2) 0.5151(2) 0.47222(15) 0.0221(6) Uani 1 1 d . . . . .
H22 H 0.5926 0.5023 0.4728 0.027 Uiso 1 1 calc R U . . .
C37 C 0.9989(2) 0.7522(2) 0.72252(15) 0.0214(6) Uani 1 1 d . . . . .
H37 H 0.9884 0.7076 0.7613 0.026 Uiso 1 1 calc R U . . .
C8 C 0.9753(2) 0.31117(19) 0.69044(14) 0.0181(6) Uani 1 1 d . . . . .
C39 C 1.1057(2) 0.8103(2) 0.61805(15) 0.0209(6) Uani 1 1 d . . . . .
H39 H 1.1694 0.8064 0.5842 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7174(2) 0.4510(2) 0.50549(15) 0.0207(6) Uani 1 1 d . . . . .
H23 H 0.6964 0.3953 0.5284 0.025 Uiso 1 1 calc R U . . .
C4 C 1.0079(2) 0.24517(19) 0.58642(14) 0.0182(6) Uani 1 1 d . . . . .
H4 H 1.0523 0.1951 0.6032 0.022 Uiso 1 1 calc R U . . .
C30 C 0.8478(2) 0.9687(2) 0.65141(15) 0.0223(6) Uani 1 1 d . . . . .
C12 C 0.9742(2) 0.2292(2) 0.80099(15) 0.0230(6) Uani 1 1 d . . . . .
H12 H 0.9589 0.1782 0.8340 0.028 Uiso 1 1 calc R U . . .
C10 C 1.0357(2) 0.3679(2) 0.76510(16) 0.0243(6) Uani 1 1 d . . . . .
H10 H 1.0634 0.4138 0.7731 0.029 Uiso 1 1 calc R U . . .
C55 C 0.7243(2) 0.57590(19) 0.86099(15) 0.0192(6) Uani 1 1 d . . . . .
C34 C 0.6722(2) 1.0333(2) 0.65066(15) 0.0218(6) Uani 1 1 d . . . . .
C1 C 0.8389(2) 0.46782(19) 0.63795(14) 0.0160(6) Uani 1 1 d . . . . .
C57 C 0.7021(2) 0.4565(2) 0.96341(15) 0.0243(7) Uani 1 1 d . . . . .
C35 C 0.9318(2) 0.89005(19) 0.65856(15) 0.0204(6) Uani 1 1 d . . . . .
C9 C 1.0159(2) 0.3769(2) 0.70445(15) 0.0225(6) Uani 1 1 d . . . . .
H9 H 1.0302 0.4286 0.6718 0.027 Uiso 1 1 calc R U . . .
C87 C 0.4989(2) 0.7660(2) 0.68231(16) 0.0247(7) Uani 1 1 d . . . . .
H87 H 0.4875 0.8294 0.6852 0.030 Uiso 1 1 calc R U . . .
C41 C 1.1787(2) 0.6633(2) 0.68550(16) 0.0230(6) Uani 1 1 d . . . . .
C59 C 0.7618(3) 0.4650(2) 1.05594(17) 0.0367(8) Uani 1 1 d . . . . .
H59 H 0.7715 0.4395 1.0986 0.044 Uiso 1 1 calc R U . . .
C72 C 0.8095(2) 0.6745(2) 0.93099(14) 0.0238(7) Uani 1 1 d . . . . .
C36 C 0.9196(2) 0.8236(2) 0.71530(15) 0.0214(6) Uani 1 1 d . . . . .
H36 H 0.8560 0.8275 0.7493 0.026 Uiso 1 1 calc R U . . .
C48 C 0.3719(2) 1.01343(19) 0.65292(15) 0.0211(6) Uani 1 1 d . . . . .
C66 C 0.5079(3) 0.3485(2) 0.93705(17) 0.0303(7) Uani 1 1 d . . . . .
H66 H 0.4386 0.3437 0.9583 0.036 Uiso 1 1 calc R U . . .
C61 C 0.7821(2) 0.5829(2) 0.95986(15) 0.0237(6) Uani 1 1 d . . . . .
C19 C 0.8365(2) 0.5501(2) 0.47305(15) 0.0220(6) Uani 1 1 d . . . . .
H19 H 0.8986 0.5634 0.4730 0.026 Uiso 1 1 calc R U . . .
C64 C 0.6624(2) 0.3167(2) 0.84961(15) 0.0237(6) Uani 1 1 d . . . . .
H64 H 0.7012 0.2884 0.8108 0.028 Uiso 1 1 calc R U . . .
C45 C 0.5690(2) 1.02317(19) 0.65281(15) 0.0203(6) Uani 1 1 d . . . . .
C60 C 0.7952(3) 0.5445(2) 1.02259(16) 0.0311(7) Uani 1 1 d . . . . .
H60 H 0.8277 0.5737 1.0427 0.037 Uiso 1 1 calc R U . . .
C40 C 1.0259(2) 0.8822(2) 0.61032(15) 0.0214(6) Uani 1 1 d . . . . .
H40 H 1.0362 0.9266 0.5713 0.026 Uiso 1 1 calc R U . . .
C21 C 0.6824(2) 0.5976(2) 0.43813(15) 0.0214(6) Uani 1 1 d . . . . .
C46 C 0.5531(2) 0.9990(2) 0.59841(16) 0.0267(7) Uani 1 1 d . . . . .
H46 H 0.6095 0.9852 0.5604 0.032 Uiso 1 1 calc R U . . .
C67 C 0.5545(2) 0.3939(2) 0.96469(16) 0.0268(7) Uani 1 1 d . . . . .
H67 H 0.5174 0.4182 1.0054 0.032 Uiso 1 1 calc R U . . .
C31 C 0.8667(2) 1.0574(2) 0.63722(17) 0.0286(7) Uani 1 1 d . . . . .
H31 H 0.9331 1.0662 0.6322 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6950(2) 1.1204(2) 0.63673(18) 0.0294(7) Uani 1 1 d . . . . .
H33 H 0.6434 1.1723 0.6315 0.035 Uiso 1 1 calc R U . . .
C65 C 0.5610(3) 0.3095(2) 0.87818(17) 0.0296(7) Uani 1 1 d . . . . .
C20 C 0.7734(2) 0.6138(2) 0.44038(15) 0.0236(6) Uani 1 1 d . . . . .
H20 H 0.7931 0.6705 0.4188 0.028 Uiso 1 1 calc R U . . .
C58 C 0.7140(3) 0.4223(2) 1.02700(16) 0.0326(8) Uani 1 1 d . . . . .
H58 H 0.6888 0.3688 1.0509 0.039 Uiso 1 1 calc R U . . .
C62 C 0.6546(2) 0.40454(19) 0.93408(15) 0.0223(6) Uani 1 1 d . . . . .
C63 C 0.7084(2) 0.3643(2) 0.87637(15) 0.0227(6) Uani 1 1 d . . . . .
H63 H 0.7775 0.3696 0.8550 0.027 Uiso 1 1 calc R U . . .
C42 C 1.2803(2) 0.6694(2) 0.63138(17) 0.0284(7) Uani 1 1 d . . . . .
H42A H 1.2724 0.6698 0.5873 0.043 Uiso 1 1 calc R U . . .
H42B H 1.3320 0.6164 0.6404 0.043 Uiso 1 1 calc R U . . .
H42C H 1.3016 0.7257 0.6317 0.043 Uiso 1 1 calc R U . . .
C73 C 0.9051(3) 0.6898(2) 0.92484(15) 0.0297(7) Uani 1 1 d . . . . .
H73 H 0.9559 0.6400 0.9349 0.036 Uiso 1 1 calc R U . . .
C77 C 0.7383(3) 0.7485(2) 0.91484(16) 0.0284(7) Uani 1 1 d . . . . .
H77 H 0.6730 0.7395 0.9176 0.034 Uiso 1 1 calc R U . . .
C76 C 0.7604(3) 0.8361(2) 0.89463(16) 0.0314(7) Uani 1 1 d . . . . .
H76 H 0.7097 0.8856 0.8842 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4565(2) 0.9947(2) 0.59826(16) 0.0265(7) Uani 1 1 d . . . . .
H47 H 0.4482 0.9785 0.5599 0.032 Uiso 1 1 calc R U . . .
C75 C 0.8550(3) 0.8526(2) 0.88945(16) 0.0321(8) Uani 1 1 d . . . . .
C83 C 0.4799(3) 0.6129(2) 0.7343(2) 0.0356(8) Uani 1 1 d . . . . .
H83 H 0.4553 0.5710 0.7726 0.043 Uiso 1 1 calc R U . . .
C44 C 1.1464(3) 0.5744(2) 0.68393(18) 0.0302(7) Uani 1 1 d . . . . .
H44A H 1.1395 0.5751 0.6395 0.045 Uiso 1 1 calc R U . . .
H44B H 1.0810 0.5701 0.7181 0.045 Uiso 1 1 calc R U . . .
H44C H 1.1981 0.5217 0.6932 0.045 Uiso 1 1 calc R U . . .
C51 C 0.2646(2) 1.0058(2) 0.65540(16) 0.0241(6) Uani 1 1 d . . . . .
C49 C 0.3893(2) 1.0352(2) 0.70774(16) 0.0282(7) Uani 1 1 d . . . . .
H49 H 0.3333 1.0468 0.7465 0.034 Uiso 1 1 calc R U . . .
C50 C 0.4854(2) 1.0406(2) 0.70804(16) 0.0275(7) Uani 1 1 d . . . . .
H50 H 0.4940 1.0564 0.7464 0.033 Uiso 1 1 calc R U . . .
C52 C 0.2417(2) 0.9148(2) 0.69813(18) 0.0292(7) Uani 1 1 d . . . . .
H52A H 0.2462 0.9132 0.7433 0.044 Uiso 1 1 calc R U . . .
H52B H 0.2912 0.8640 0.6773 0.044 Uiso 1 1 calc R U . . .
H52C H 0.1728 0.9092 0.7011 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6168(3) 0.6692(2) 0.39950(16) 0.0272(7) Uani 1 1 d . . . . .
C86 C 0.5533(2) 0.7340(2) 0.62135(16) 0.0279(7) Uani 1 1 d . . . . .
H86 H 0.5776 0.7759 0.5829 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7244(2) 0.86379(19) 0.67347(14) 0.0179(6) Uani 1 1 d . . . . .
C54 C 0.1843(2) 1.0836(2) 0.6880(2) 0.0343(8) Uani 1 1 d . . . . .
H54A H 0.1993 1.1425 0.6624 0.052 Uiso 1 1 calc R U . . .
H54B H 0.1853 1.0805 0.7343 0.052 Uiso 1 1 calc R U . . .
H54C H 0.1168 1.0777 0.6883 0.052 Uiso 1 1 calc R U . . .
C74 C 0.9272(3) 0.7775(3) 0.90412(16) 0.0342(8) Uani 1 1 d . . . . .
H74 H 0.9933 0.7861 0.8999 0.041 Uiso 1 1 calc R U . . .
C14 C 1.0423(3) 0.2857(2) 0.88051(17) 0.0318(8) Uani 1 1 d . . . . .
C43 C 1.1936(3) 0.6603(3) 0.75432(18) 0.0341(8) Uani 1 1 d . . . . .
H43A H 1.2475 0.6083 0.7614 0.051 Uiso 1 1 calc R U . . .
H43B H 1.1299 0.6534 0.7897 0.051 Uiso 1 1 calc R U . . .
H43C H 1.2128 0.7172 0.7558 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7913(3) 1.1325(2) 0.63037(19) 0.0328(8) Uani 1 1 d . . . . .
H32 H 0.8056 1.1924 0.6213 0.039 Uiso 1 1 calc R U . . .
C85 C 0.5721(3) 0.6420(3) 0.61629(19) 0.0367(9) Uani 1 1 d . . . . .
H85 H 0.6099 0.6199 0.5749 0.044 Uiso 1 1 calc R U . . .
C82 C 0.4612(2) 0.7061(3) 0.73910(17) 0.0320(8) Uani 1 1 d . . . . .
C27 C 0.5789(3) 0.7562(2) 0.4333(2) 0.0420(9) Uani 1 1 d . . . . .
H27A H 0.5432 0.8045 0.4063 0.063 Uiso 1 1 calc R U . . .
H27B H 0.6372 0.7764 0.4371 0.063 Uiso 1 1 calc R U . . .
H27C H 0.5323 0.7433 0.4782 0.063 Uiso 1 1 calc R U . . .
C84 C 0.5341(3) 0.5821(2) 0.6738(2) 0.0435(10) Uani 1 1 d . . . . .
H84 H 0.5460 0.5187 0.6709 0.052 Uiso 1 1 calc R U . . .
C78 C 0.8782(3) 0.9497(3) 0.87110(18) 0.0424(10) Uani 1 1 d . . . . .
C25 C 0.6830(3) 0.6953(3) 0.32698(18) 0.0388(8) Uani 1 1 d . . . . .
H25A H 0.7049 0.6421 0.3029 0.058 Uiso 1 1 calc R U . . .
H25B H 0.7429 0.7151 0.3284 0.058 Uiso 1 1 calc R U . . .
H25C H 0.6430 0.7453 0.3037 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5291(3) 0.6346(3) 0.3945(2) 0.0512(11) Uani 1 1 d . . . . .
H26A H 0.5551 0.5789 0.3731 0.077 Uiso 1 1 calc R U . . .
H26B H 0.4917 0.6814 0.3676 0.077 Uiso 1 1 calc R U . . .
H26C H 0.4833 0.6210 0.4397 0.077 Uiso 1 1 calc R U . . .
C53 C 0.2549(3) 1.0082(3) 0.58577(18) 0.0414(9) Uani 1 1 d . . . . .
H53A H 0.1840 1.0085 0.5894 0.062 Uiso 1 1 calc R U . . .
H53B H 0.2990 0.9540 0.5663 0.062 Uiso 1 1 calc R U . . .
H53C H 0.2754 1.0635 0.5569 0.062 Uiso 1 1 calc R U . . .
C68 C 0.5060(3) 0.2663(4) 0.8454(2) 0.0559(12) Uani 1 1 d . . . . .
C80 C 0.9803(4) 0.9520(3) 0.8173(2) 0.0543(12) Uani 1 1 d . . . . .
H80A H 0.9945 1.0140 0.8077 0.081 Uiso 1 1 calc R U . . .
H80B H 0.9777 0.9343 0.7763 0.081 Uiso 1 1 calc R U . . .
H80C H 1.0343 0.9093 0.8335 0.081 Uiso 1 1 calc R U . . .
C79 C 0.8812(4) 0.9790(3) 0.9352(2) 0.0580(13) Uani 1 1 d . . . . .
H79A H 0.9358 0.9375 0.9514 0.087 Uiso 1 1 calc R U . . .
H79B H 0.8157 0.9766 0.9698 0.087 Uiso 1 1 calc R U . . .
H79C H 0.8938 1.0416 0.9253 0.087 Uiso 1 1 calc R U . . .
C17 C 0.9928(4) 0.3727(3) 0.9122(2) 0.0555(12) Uani 1 1 d . . . . .
H17A H 0.9187 0.3820 0.9221 0.083 Uiso 1 1 calc R U . . .
H17B H 1.0176 0.4249 0.8811 0.083 Uiso 1 1 calc R U . . .
H17C H 1.0101 0.3672 0.9540 0.083 Uiso 1 1 calc R U . . .
C81 C 0.7956(4) 1.0194(3) 0.8449(3) 0.0619(13) Uani 1 1 d . . . . .
H81A H 0.8141 1.0799 0.8330 0.093 Uiso 1 1 calc R U . . .
H81B H 0.7300 1.0221 0.8800 0.093 Uiso 1 1 calc R U . . .
H81C H 0.7902 1.0005 0.8052 0.093 Uiso 1 1 calc R U . . .
C94 C 0.3191(5) 0.9776(4) 0.8919(3) 0.0741(15) Uani 1 1 d . . . . .
H94 H 0.3409 1.0325 0.8680 0.089 Uiso 1 1 calc R U . . .
C71 C 0.4319(6) 0.2153(5) 0.8936(3) 0.114(3) Uani 1 1 d . . . . .
H71A H 0.3930 0.1963 0.8700 0.172 Uiso 1 1 calc R U . . .
H71B H 0.3854 0.2542 0.9268 0.172 Uiso 1 1 calc R U . . .
H71C H 0.4675 0.1611 0.9164 0.172 Uiso 1 1 calc R U . . .
C93 C 0.2218(4) 0.9577(4) 0.8920(2) 0.0683(14) Uani 1 1 d . . . . .
H93 H 0.1822 0.9983 0.8656 0.082 Uiso 1 1 calc R U . . .
C16 C 1.0078(7) 0.2065(4) 0.9301(3) 0.110(3) Uani 1 1 d . U . . .
H16A H 1.0315 0.2007 0.9694 0.166 Uiso 1 1 calc R U . . .
H16B H 1.0360 0.1503 0.9093 0.166 Uiso 1 1 calc R U . . .
H16C H 0.9332 0.2164 0.9440 0.166 Uiso 1 1 calc R U . . .
C15 C 1.1575(4) 0.2754(5) 0.8649(3) 0.090(2) Uani 1 1 d . . . . .
H15A H 1.1744 0.2727 0.9065 0.136 Uiso 1 1 calc R U . . .
H15B H 1.1801 0.3279 0.8330 0.136 Uiso 1 1 calc R U . . .
H15C H 1.1918 0.2189 0.8453 0.136 Uiso 1 1 calc R U . . .
C89 C 0.3775(4) 0.9134(4) 0.9278(3) 0.0734(15) Uani 1 1 d . . . . .
C88 C 0.4009(3) 0.7498(4) 0.8047(2) 0.0583(12) Uani 1 1 d . . . . .
H88A H 0.3277 0.7539 0.8131 0.087 Uiso 1 1 calc R U . . .
H88B H 0.4149 0.8112 0.7995 0.087 Uiso 1 1 calc R U . . .
H88C H 0.4222 0.7116 0.8427 0.087 Uiso 1 1 calc R U . . .
C69 C 0.5701(5) 0.2281(5) 0.7849(3) 0.101(2) Uani 1 1 d . . . . .
H69A H 0.6173 0.1730 0.7967 0.151 Uiso 1 1 calc R U . . .
H69B H 0.6088 0.2733 0.7545 0.151 Uiso 1 1 calc R U . . .
H69C H 0.5273 0.2122 0.7625 0.151 Uiso 1 1 calc R U . . .
C92 C 0.1911(5) 0.8852(4) 0.9279(3) 0.0807(16) Uani 1 1 d . . . . .
H92 H 0.1284 0.8736 0.9276 0.097 Uiso 1 1 calc R U . . .
C70 C 0.4311(5) 0.3540(5) 0.8143(4) 0.100(2) Uani 1 1 d . . . . .
H70A H 0.4721 0.3976 0.7841 0.149 Uiso 1 1 calc R U . . .
H70B H 0.3802 0.3842 0.8511 0.149 Uiso 1 1 calc R U . . .
H70C H 0.3965 0.3320 0.7893 0.149 Uiso 1 1 calc R U . . .
C90 C 0.3377(6) 0.8406(4) 0.9670(3) 0.098(2) Uani 1 1 d . . . . .
H90 H 0.3740 0.8000 0.9953 0.118 Uiso 1 1 calc R U . . .
C95 C 0.4713(6) 0.9256(7) 0.9326(5) 0.145(4) Uani 1 1 d . . . . .
H95A H 0.5130 0.8658 0.9426 0.218 Uiso 1 1 calc R U . . .
H95B H 0.4576 0.9621 0.9687 0.218 Uiso 1 1 calc R U . . .
H95C H 0.5079 0.9575 0.8900 0.218 Uiso 1 1 calc R U . . .
C91 C 0.2458(7) 0.8240(5) 0.9668(4) 0.109(2) Uani 1 1 d . . . . .
H91 H 0.2211 0.7713 0.9930 0.131 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
La1 S2 2.8958(7) . ?
La1 S6 2.9241(8) . ?
La1 S5 2.9303(8) . ?
La1 S4 2.9414(8) . ?
La1 S1 2.9621(7) . ?
La1 S3 2.9645(7) . ?
La1 C84 3.052(3) . ?
La1 C85 3.056(3) . ?
La1 C86 3.069(3) . ?
La1 C83 3.079(3) . ?
La1 C87 3.081(3) . ?
La1 C82 3.102(3) . ?
S5 C55 1.680(3) . ?
S6 C55 1.694(3) . ?
S1 C1 1.677(3) . ?
S4 C28 1.685(3) . ?
S3 C28 1.688(3) . ?
S2 C1 1.687(3) . ?
C2 C7 1.405(4) . ?
C2 C3 1.407(4) . ?
C2 C1 1.496(4) . ?
C6 C5 1.384(4) . ?
C6 C7 1.392(4) . ?
C6 H6 0.9500 . ?
C11 C12 1.389(4) . ?
C11 C10 1.390(4) . ?
C11 C14 1.534(4) . ?
C7 C18 1.495(4) . ?
C29 C34 1.399(4) . ?
C29 C30 1.410(4) . ?
C29 C28 1.496(4) . ?
C5 C4 1.386(4) . ?
C5 H5 0.9500 . ?
C13 C12 1.387(4) . ?
C13 C8 1.393(4) . ?
C13 H13 0.9500 . ?
C38 C37 1.389(4) . ?
C38 C39 1.394(4) . ?
C38 C41 1.533(4) . ?
C18 C23 1.388(4) . ?
C18 C19 1.393(4) . ?
C56 C61 1.407(4) . ?
C56 C57 1.410(4) . ?
C56 C55 1.503(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.488(4) . ?
C22 C21 1.389(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C37 C36 1.382(4) . ?
C37 H37 0.9500 . ?
C8 C9 1.393(4) . ?
C39 C40 1.393(4) . ?
C39 H39 0.9500 . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C30 C31 1.395(4) . ?
C30 C35 1.488(4) . ?
C12 H12 0.9500 . ?
C10 C9 1.381(4) . ?
C10 H10 0.9500 . ?
C34 C33 1.391(4) . ?
C34 C45 1.492(4) . ?
C57 C58 1.394(5) . ?
C57 C62 1.487(4) . ?
C35 C40 1.385(4) . ?
C35 C36 1.397(4) . ?
C9 H9 0.9500 . ?
C87 C86 1.391(5) . ?
C87 C82 1.391(5) . ?
C87 H87 0.9500 . ?
C41 C42 1.530(4) . ?
C41 C43 1.537(5) . ?
C41 C44 1.542(4) . ?
C59 C60 1.378(5) . ?
C59 C58 1.384(5) . ?
C59 H59 0.9500 . ?
C72 C77 1.382(5) . ?
C72 C73 1.390(5) . ?
C72 C61 1.494(4) . ?
C36 H36 0.9500 . ?
C48 C49 1.387(4) . ?
C48 C47 1.388(4) . ?
C48 C51 1.535(4) . ?
C66 C67 1.383(5) . ?
C66 C65 1.400(5) . ?
C66 H66 0.9500 . ?
C61 C60 1.394(5) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C64 C65 1.386(5) . ?
C64 C63 1.387(4) . ?
C64 H64 0.9500 . ?
C45 C46 1.384(4) . ?
C45 C50 1.384(4) . ?
C60 H60 0.9500 . ?
C40 H40 0.9500 . ?
C21 C20 1.388(4) . ?
C21 C24 1.536(4) . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C67 C62 1.387(4) . ?
C67 H67 0.9500 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C33 C32 1.381(5) . ?
C33 H33 0.9500 . ?
C65 C68 1.525(5) . ?
C20 H20 0.9500 . ?
C58 H58 0.9500 . ?
C62 C63 1.391(4) . ?
C63 H63 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C73 C74 1.395(5) . ?
C73 H73 0.9500 . ?
C77 C76 1.394(5) . ?
C77 H77 0.9500 . ?
C76 C75 1.388(5) . ?
C76 H76 0.9500 . ?
C47 H47 0.9500 . ?
C75 C74 1.393(5) . ?
C75 C78 1.537(5) . ?
C83 C84 1.376(6) . ?
C83 C82 1.397(5) . ?
C83 H83 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C53 1.525(5) . ?
C51 C54 1.530(5) . ?
C51 C52 1.535(4) . ?
C49 C50 1.386(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C24 C26 1.505(5) . ?
C24 C27 1.535(5) . ?
C24 C25 1.549(5) . ?
C86 C85 1.381(5) . ?
C86 H86 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C74 H74 0.9500 . ?
C14 C16 1.494(6) . ?
C14 C17 1.519(5) . ?
C14 C15 1.529(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C32 H32 0.9500 . ?
C85 C84 1.402(6) . ?
C85 H85 0.9500 . ?
C82 C88 1.564(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C84 H84 0.9500 . ?
C78 C80 1.524(5) . ?
C78 C79 1.536(5) . ?
C78 C81 1.541(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C68 C69 1.452(7) . ?
C68 C71 1.456(6) . ?
C68 C70 1.656(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C94 C89 1.389(8) . ?
C94 C93 1.480(8) . ?
C94 H94 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C93 C92 1.289(8) . ?
C93 H93 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C89 C90 1.362(9) . ?
C89 C95 1.426(9) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C92 C91 1.378(10) . ?
C92 H92 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C90 C91 1.387(10) . ?
C90 H90 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C91 H91 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
S2 La1 S6 134.22(2) . . ?
S2 La1 S5 79.64(2) . . ?
S6 La1 S5 61.04(2) . . ?
S2 La1 S4 73.38(2) . . ?
S6 La1 S4 137.81(2) . . ?
S5 La1 S4 107.46(2) . . ?
S2 La1 S1 61.15(2) . . ?
S6 La1 S1 88.19(2) . . ?
S5 La1 S1 80.03(2) . . ?
S4 La1 S1 131.93(2) . . ?
S2 La1 S3 125.58(2) . . ?
S6 La1 S3 77.67(2) . . ?
S5 La1 S3 87.34(2) . . ?
S4 La1 S3 60.74(2) . . ?
S1 La1 S3 164.42(2) . . ?
S2 La1 C84 101.85(8) . . ?
S6 La1 C84 94.35(9) . . ?
S5 La1 C84 139.12(8) . . ?
S4 La1 C84 112.09(8) . . ?
S1 La1 C84 66.19(7) . . ?
S3 La1 C84 120.83(7) . . ?
S2 La1 C85 90.66(7) . . ?
S6 La1 C85 118.40(8) . . ?
S5 La1 C85 160.14(7) . . ?
S4 La1 C85 85.91(8) . . ?
S1 La1 C85 80.11(7) . . ?
S3 La1 C85 112.27(7) . . ?
C84 La1 C85 26.54(11) . . ?
S2 La1 C86 103.48(6) . . ?
S6 La1 C86 118.09(6) . . ?
S5 La1 C86 173.79(7) . . ?
S4 La1 C86 68.79(6) . . ?
S1 La1 C86 106.17(7) . . ?
S3 La1 C86 86.49(7) . . ?
C84 La1 C86 45.96(10) . . ?
C85 La1 C86 26.06(10) . . ?
S2 La1 C83 126.94(8) . . ?
S6 La1 C83 71.87(7) . . ?
S5 La1 C83 128.60(7) . . ?
S4 La1 C83 121.40(7) . . ?
S1 La1 C83 79.06(7) . . ?
S3 La1 C83 102.28(7) . . ?
C84 La1 C83 25.94(11) . . ?
C85 La1 C83 46.55(10) . . ?
C86 La1 C83 53.73(9) . . ?
S2 La1 C87 129.28(6) . . ?
S6 La1 C87 94.62(6) . . ?
S5 La1 C87 149.65(6) . . ?
S4 La1 C87 77.62(6) . . ?
S1 La1 C87 119.56(6) . . ?
S3 La1 C87 68.76(6) . . ?
C84 La1 C87 53.39(9) . . ?
C85 La1 C87 46.20(9) . . ?
C86 La1 C87 26.15(8) . . ?
C83 La1 C87 45.90(9) . . ?
S2 La1 C82 144.76(7) . . ?
S6 La1 C82 71.95(7) . . ?
S5 La1 C82 132.61(7) . . ?
S4 La1 C82 102.98(7) . . ?
S1 La1 C82 105.16(7) . . ?
S3 La1 C82 76.84(7) . . ?
C84 La1 C82 45.90(10) . . ?
C85 La1 C82 54.18(9) . . ?
C86 La1 C82 46.14(9) . . ?
C83 La1 C82 26.13(10) . . ?
C87 La1 C82 26.00(9) . . ?
C55 S5 La1 87.66(11) . . ?
C55 S6 La1 87.60(10) . . ?
C1 S1 La1 85.50(10) . . ?
C28 S4 La1 87.58(10) . . ?
C28 S3 La1 86.76(10) . . ?
C1 S2 La1 87.50(10) . . ?
C7 C2 C3 120.6(2) . . ?
C7 C2 C1 119.9(2) . . ?
C3 C2 C1 119.4(2) . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C12 C11 C10 116.7(3) . . ?
C12 C11 C14 123.3(3) . . ?
C10 C11 C14 120.1(3) . . ?
C6 C7 C2 119.0(3) . . ?
C6 C7 C18 117.6(2) . . ?
C2 C7 C18 123.4(2) . . ?
C34 C29 C30 120.8(3) . . ?
C34 C29 C28 118.9(3) . . ?
C30 C29 C28 120.3(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C37 C38 C39 117.3(3) . . ?
C37 C38 C41 119.4(3) . . ?
C39 C38 C41 123.3(3) . . ?
C23 C18 C19 117.5(3) . . ?
C23 C18 C7 119.9(2) . . ?
C19 C18 C7 122.4(3) . . ?
C61 C56 C57 120.0(3) . . ?
C61 C56 C55 120.4(3) . . ?
C57 C56 C55 119.6(3) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C8 118.7(2) . . ?
C2 C3 C8 122.9(2) . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C36 C37 C38 121.8(3) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C9 C8 C13 117.4(3) . . ?
C9 C8 C3 122.1(3) . . ?
C13 C8 C3 120.5(3) . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C18 C23 C22 121.3(3) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C31 C30 C29 118.1(3) . . ?
C31 C30 C35 119.2(3) . . ?
C29 C30 C35 122.7(3) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C9 C10 C11 122.1(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C56 C55 S5 118.7(2) . . ?
C56 C55 S6 117.8(2) . . ?
S5 C55 S6 123.54(18) . . ?
C33 C34 C29 118.9(3) . . ?
C33 C34 C45 119.1(3) . . ?
C29 C34 C45 121.9(3) . . ?
C2 C1 S1 117.2(2) . . ?
C2 C1 S2 118.1(2) . . ?
S1 C1 S2 124.69(17) . . ?
C58 C57 C56 118.8(3) . . ?
C58 C57 C62 118.2(3) . . ?
C56 C57 C62 123.0(3) . . ?
C40 C35 C36 117.9(3) . . ?
C40 C35 C30 121.0(3) . . ?
C36 C35 C30 121.1(3) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C86 C87 C82 120.7(3) . . ?
C86 C87 La1 76.42(18) . . ?
C82 C87 La1 77.84(18) . . ?
C86 C87 H87 119.6 . . ?
C82 C87 H87 119.6 . . ?
La1 C87 H87 116.8 . . ?
C42 C41 C38 112.5(3) . . ?
C42 C41 C43 108.6(3) . . ?
C38 C41 C43 109.6(2) . . ?
C42 C41 C44 108.7(3) . . ?
C38 C41 C44 108.1(2) . . ?
C43 C41 C44 109.3(3) . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C77 C72 C73 117.9(3) . . ?
C77 C72 C61 121.2(3) . . ?
C73 C72 C61 120.7(3) . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C49 C48 C47 116.5(3) . . ?
C49 C48 C51 120.6(3) . . ?
C47 C48 C51 122.7(3) . . ?
C67 C66 C65 121.0(3) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C60 C61 C56 119.1(3) . . ?
C60 C61 C72 117.5(3) . . ?
C56 C61 C72 123.2(3) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C65 C64 C63 121.5(3) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C46 C45 C50 117.7(3) . . ?
C46 C45 C34 120.9(3) . . ?
C50 C45 C34 121.4(3) . . ?
C59 C60 C61 121.2(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C35 C40 C39 121.1(3) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C20 C21 C22 116.8(3) . . ?
C20 C21 C24 120.2(3) . . ?
C22 C21 C24 123.0(3) . . ?
C45 C46 C47 121.4(3) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C66 C67 C62 121.2(3) . . ?
C66 C67 H67 119.4 . . ?
C62 C67 H67 119.4 . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C64 C65 C66 117.4(3) . . ?
C64 C65 C68 122.2(3) . . ?
C66 C65 C68 120.3(3) . . ?
C19 C20 C21 122.2(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C59 C58 C57 121.2(3) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C67 C62 C63 118.0(3) . . ?
C67 C62 C57 120.2(3) . . ?
C63 C62 C57 121.8(3) . . ?
C64 C63 C62 120.8(3) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C72 C73 C74 120.6(3) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C72 C77 C76 121.3(3) . . ?
C72 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C75 C76 C77 121.5(3) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C46 C47 C48 121.4(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C76 C75 C74 116.9(3) . . ?
C76 C75 C78 121.9(4) . . ?
C74 C75 C78 121.2(3) . . ?
C84 C83 C82 119.8(3) . . ?
C84 C83 La1 75.94(19) . . ?
C82 C83 La1 77.87(19) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
La1 C83 H83 116.9 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C51 C54 107.9(3) . . ?
C53 C51 C48 112.3(3) . . ?
C54 C51 C48 111.2(3) . . ?
C53 C51 C52 108.9(3) . . ?
C54 C51 C52 108.3(3) . . ?
C48 C51 C52 108.2(2) . . ?
C50 C49 C48 122.4(3) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C45 C50 C49 120.5(3) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 C24 C27 111.0(3) . . ?
C26 C24 C21 112.5(3) . . ?
C27 C24 C21 108.9(3) . . ?
C26 C24 C25 107.4(3) . . ?
C27 C24 C25 107.3(3) . . ?
C21 C24 C25 109.4(3) . . ?
C85 C86 C87 120.6(3) . . ?
C85 C86 La1 76.45(19) . . ?
C87 C86 La1 77.43(18) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
La1 C86 H86 117.1 . . ?
C29 C28 S4 117.3(2) . . ?
C29 C28 S3 118.1(2) . . ?
S4 C28 S3 124.55(17) . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C75 C74 C73 121.8(3) . . ?
C75 C74 H74 119.1 . . ?
C73 C74 H74 119.1 . . ?
C16 C14 C17 108.6(4) . . ?
C16 C14 C15 109.4(5) . . ?
C17 C14 C15 107.4(4) . . ?
C16 C14 C11 112.4(3) . . ?
C17 C14 C11 109.9(3) . . ?
C15 C14 C11 109.0(3) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C86 C85 C84 118.4(3) . . ?
C86 C85 La1 77.49(19) . . ?
C84 C85 La1 76.6(2) . . ?
C86 C85 H85 120.8 . . ?
C84 C85 H85 120.8 . . ?
La1 C85 H85 116.0 . . ?
C87 C82 C83 118.9(3) . . ?
C87 C82 C88 116.2(3) . . ?
C83 C82 C88 124.8(3) . . ?
C87 C82 La1 76.15(18) . . ?
C83 C82 La1 76.01(18) . . ?
C88 C82 La1 117.7(2) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C83 C84 C85 121.5(3) . . ?
C83 C84 La1 78.1(2) . . ?
C85 C84 La1 76.88(19) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 H84 119.2 . . ?
La1 C84 H84 116.3 . . ?
C80 C78 C79 109.7(3) . . ?
C80 C78 C75 111.0(3) . . ?
C79 C78 C75 107.7(3) . . ?
C80 C78 C81 108.1(4) . . ?
C79 C78 C81 108.1(4) . . ?
C75 C78 C81 112.2(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C69 C68 C71 118.6(5) . . ?
C69 C68 C65 114.6(4) . . ?
C71 C68 C65 113.4(4) . . ?
C69 C68 C70 101.1(5) . . ?
C71 C68 C70 101.5(5) . . ?
C65 C68 C70 104.5(4) . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C89 C94 C93 118.0(5) . . ?
C89 C94 H94 121.0 . . ?
C93 C94 H94 121.0 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C92 C93 C94 119.8(6) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 H93 120.1 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C90 C89 C94 118.5(6) . . ?
C90 C89 C95 117.8(7) . . ?
C94 C89 C95 123.2(7) . . ?
C82 C88 H88A 109.5 . . ?
C82 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C82 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C93 C92 C91 122.4(7) . . ?
C93 C92 H92 118.8 . . ?
C91 C92 H92 118.8 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C89 C90 C91 122.1(7) . . ?
C89 C90 H90 119.0 . . ?
C91 C90 H90 119.0 . . ?
C89 C95 H95A 109.5 . . ?
C89 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C89 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C91 C90 118.9(8) . . ?
C92 C91 H91 120.6 . . ?
C90 C91 H91 120.6 . . ?

_refine_diff_density_max         1.734
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.084


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/hexane'
_chemical_properties_physical    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_5THF
_database_code_depnum_ccdc_archive 'CCDC 1581850'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_5THF                
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Disordered tert-butyl carbons - unable to model secondary positions.
;
_vrf_PLAT242_5THF                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C105 Check 
RESPONSE: Disordered tert-butyl carbon - unable to model secondary position.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakis[2,6-bis(4-tert-butylphenyl)phenyldithiocarboxylato]-(tetrahydrofuran) thorium(IV)'
_chemical_name_common            (TerphCS2)4Th(THF)
_chemical_melting_point          579-583
_chemical_formula_moiety         'C112 H124 O S8 Th, C4 H8 O'
_chemical_formula_sum            'C116 H132 O2 S8 Th'
_chemical_formula_weight         2046.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   18.3098(10)
_cell_length_b                   18.5236(11)
_cell_length_c                   19.3377(11)
_cell_angle_alpha                74.181(3)
_cell_angle_beta                 74.607(3)
_cell_angle_gamma                63.541(3)
_cell_volume                     5569.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9371
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.43

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             2124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.535
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4756
_exptl_absorpt_correction_T_max  0.5619
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            158735
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.110
_diffrn_reflns_theta_max         25.474
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20500
_reflns_number_gt                18575
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          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)+(0.0445P)²+14.0031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         20500
_refine_ls_number_parameters     1168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.74434(2) 0.24195(2) 0.75299(2) 0.01567(5) Uani 1 1 d . . . . .
S7 S 0.61630(5) 0.30718(5) 0.87605(5) 0.01780(18) Uani 1 1 d . . . . .
S1 S 0.82088(5) 0.10527(5) 0.86742(5) 0.01714(18) Uani 1 1 d . . . . .
S2 S 0.83731(5) 0.26121(5) 0.84373(5) 0.01788(18) Uani 1 1 d . . . . .
S3 S 0.80905(5) 0.11882(5) 0.65793(5) 0.01776(18) Uani 1 1 d . . . . .
S4 S 0.91957(5) 0.17915(5) 0.68765(5) 0.01819(18) Uani 1 1 d . . . . .
S8 S 0.67879(5) 0.41679(5) 0.76164(5) 0.01820(18) Uani 1 1 d . . . . .
S5 S 0.60271(5) 0.32552(6) 0.67410(5) 0.01969(19) Uani 1 1 d . . . . .
S6 S 0.76306(5) 0.33324(5) 0.60411(5) 0.02040(19) Uani 1 1 d . . . . .
O1 O 0.66182(15) 0.15411(15) 0.79603(13) 0.0201(5) Uani 1 1 d . . . . .
C83 C 0.5516(2) 0.4739(2) 0.87244(19) 0.0173(7) Uani 1 1 d . . . . .
C29 C 0.9783(2) 0.0554(2) 0.61085(19) 0.0175(7) Uani 1 1 d . . . . .
C84 C 0.4661(2) 0.4929(2) 0.88326(19) 0.0199(8) Uani 1 1 d . . . . .
C12 C 0.6245(2) 0.1756(2) 1.04264(19) 0.0200(8) Uani 1 1 d . . . . .
H12 H 0.5770 0.2229 1.0298 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7011(2) 0.1801(2) 1.02285(19) 0.0173(7) Uani 1 1 d . . . . .
H13 H 0.7050 0.2300 0.9965 0.021 Uiso 1 1 calc R U . . .
C8 C 0.7719(2) 0.1129(2) 1.04091(19) 0.0198(8) Uani 1 1 d . . . . .
C89 C 0.4290(2) 0.4424(2) 0.86829(19) 0.0184(7) Uani 1 1 d . . . . .
C62 C 0.5999(2) 0.2768(2) 0.5260(2) 0.0232(8) Uani 1 1 d . . . . .
C35 C 0.9483(2) -0.0647(2) 0.69797(19) 0.0190(7) Uani 1 1 d . . . . .
C2 C 0.8962(2) 0.1373(2) 0.95583(19) 0.0168(7) Uani 1 1 d . . . . .
C36 C 0.9242(2) -0.0466(2) 0.76772(19) 0.0193(7) Uani 1 1 d . . . . .
H36 H 0.9388 -0.0082 0.7784 0.023 Uiso 1 1 calc R U . . .
C37 C 0.8792(2) -0.0838(2) 0.8217(2) 0.0216(8) Uani 1 1 d . . . . .
H37 H 0.8634 -0.0701 0.8689 0.026 Uiso 1 1 calc R U . . .
C34 C 1.0287(2) 0.0814(2) 0.5496(2) 0.0206(8) Uani 1 1 d . . . . .
C104 C 0.7157(2) 0.4285(2) 0.9286(2) 0.0227(8) Uani 1 1 d . . . . .
H104 H 0.6958 0.3862 0.9450 0.027 Uiso 1 1 calc R U . . .
C18 C 1.0317(2) 0.1393(2) 0.8765(2) 0.0215(8) Uani 1 1 d . . . . .
C39 C 0.8807(2) -0.1583(2) 0.7388(2) 0.0260(8) Uani 1 1 d . . . . .
H39 H 0.8660 -0.1965 0.7277 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8540(2) 0.1180(2) 1.0257(2) 0.0207(8) Uani 1 1 d . . . . .
C23 C 1.0421(2) 0.0938(2) 0.8255(2) 0.0230(8) Uani 1 1 d . . . . .
H23 H 1.0069 0.0661 0.8332 0.028 Uiso 1 1 calc R U . . .
C30 C 1.0013(2) -0.0295(2) 0.6383(2) 0.0209(8) Uani 1 1 d . . . . .
C19 C 1.0834(2) 0.1808(2) 0.8623(2) 0.0251(8) Uani 1 1 d . . . . .
H19 H 1.0781 0.2125 0.8960 0.030 Uiso 1 1 calc R U . . .
C56 C 0.6324(2) 0.3971(2) 0.53034(19) 0.0222(8) Uani 1 1 d . . . . .
C38 C 0.8558(2) -0.1409(2) 0.8092(2) 0.0223(8) Uani 1 1 d . . . . .
C90 C 0.3722(2) 0.4194(2) 0.9225(2) 0.0254(8) Uani 1 1 d . . . . .
H90 H 0.3620 0.4306 0.9701 0.030 Uiso 1 1 calc R U . . .
C88 C 0.5785(2) 0.5254(2) 0.89179(19) 0.0201(8) Uani 1 1 d . . . . .
C91 C 0.3305(2) 0.3804(3) 0.9075(2) 0.0275(9) Uani 1 1 d . . . . .
H91 H 0.2932 0.3638 0.9458 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6875(2) 0.0362(2) 1.0989(2) 0.0278(9) Uani 1 1 d . . . . .
H10 H 0.6835 -0.0137 1.1250 0.033 Uiso 1 1 calc R U . . .
C64 C 0.6663(2) 0.1302(2) 0.5596(2) 0.0217(8) Uani 1 1 d . . . . .
H64 H 0.7154 0.0829 0.5684 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6150(2) 0.1043(2) 1.0806(2) 0.0223(8) Uani 1 1 d . . . . .
C45 C 1.0025(2) 0.1665(2) 0.5084(2) 0.0216(8) Uani 1 1 d . . . . .
C61 C 0.6328(3) 0.4752(2) 0.4960(2) 0.0269(9) Uani 1 1 d . . . . .
C99 C 0.6658(2) 0.5049(2) 0.8946(2) 0.0197(8) Uani 1 1 d . . . . .
C50 C 0.9237(2) 0.2092(2) 0.4907(2) 0.0255(8) Uani 1 1 d . . . . .
H50 H 0.8833 0.1869 0.5119 0.031 Uiso 1 1 calc R U . . .
C9 C 0.7642(2) 0.0404(2) 1.0797(2) 0.0241(8) Uani 1 1 d . . . . .
H9 H 0.8118 -0.0064 1.0930 0.029 Uiso 1 1 calc R U . . .
C63 C 0.6704(2) 0.2055(2) 0.53962(19) 0.0202(8) Uani 1 1 d . . . . .
H63 H 0.7217 0.2092 0.5350 0.024 Uiso 1 1 calc R U . . .
C85 C 0.4102(2) 0.5644(2) 0.9082(2) 0.0257(8) Uani 1 1 d . . . . .
H85 H 0.3526 0.5778 0.9146 0.031 Uiso 1 1 calc R U . . .
C57 C 0.6039(2) 0.3588(2) 0.4964(2) 0.0274(9) Uani 1 1 d . . . . .
C103 C 0.7938(2) 0.4127(2) 0.9391(2) 0.0260(8) Uani 1 1 d . . . . .
H103 H 0.8259 0.3601 0.9634 0.031 Uiso 1 1 calc R U . . .
C87 C 0.5190(2) 0.5969(2) 0.9171(2) 0.0263(8) Uani 1 1 d . . . . .
H87 H 0.5365 0.6321 0.9297 0.032 Uiso 1 1 calc R U . . .
C22 C 1.1022(2) 0.0878(3) 0.7640(2) 0.0270(9) Uani 1 1 d . . . . .
H22 H 1.1081 0.0550 0.7310 0.032 Uiso 1 1 calc R U . . .
C93 C 0.3995(2) 0.3866(2) 0.7849(2) 0.0239(8) Uani 1 1 d . . . . .
H93 H 0.4098 0.3754 0.7373 0.029 Uiso 1 1 calc R U . . .
C40 C 0.9264(2) -0.1214(2) 0.6845(2) 0.0242(8) Uani 1 1 d . . . . .
H40 H 0.9428 -0.1353 0.6373 0.029 Uiso 1 1 calc R U . . .
C21 C 1.1544(2) 0.1285(3) 0.7489(2) 0.0266(9) Uani 1 1 d . . . . .
C86 C 0.4358(2) 0.6170(3) 0.9240(2) 0.0295(9) Uani 1 1 d . . . . .
H86 H 0.3963 0.6667 0.9396 0.035 Uiso 1 1 calc R U . . .
C109 C 0.6295(2) 0.1280(2) 0.7504(2) 0.0258(8) Uani 1 1 d . . . . .
H10A H 0.6602 0.0685 0.7500 0.031 Uiso 1 1 calc R U . . .
H10B H 0.6338 0.1582 0.6997 0.031 Uiso 1 1 calc R U . . .
C20 C 1.1424(2) 0.1760(3) 0.7995(2) 0.0286(9) Uani 1 1 d . . . . .
H20 H 1.1756 0.2060 0.7905 0.034 Uiso 1 1 calc R U . . .
C33 C 1.1031(2) 0.0228(2) 0.5207(2) 0.0262(9) Uani 1 1 d . . . . .
H33 H 1.1375 0.0398 0.4797 0.031 Uiso 1 1 calc R U . . .
C94 C 0.4428(2) 0.4247(2) 0.7996(2) 0.0207(8) Uani 1 1 d . . . . .
H94 H 0.4823 0.4388 0.7621 0.025 Uiso 1 1 calc R U . . .
C72 C 0.6543(3) 0.5256(2) 0.5292(2) 0.0296(9) Uani 1 1 d . . . . .
C1 C 0.8539(2) 0.1656(2) 0.89103(19) 0.0161(7) Uani 1 1 d . . . . .
C102 C 0.8261(2) 0.4723(3) 0.9148(2) 0.0305(9) Uani 1 1 d . . . . .
C7 C 0.9762(2) 0.1347(2) 0.9480(2) 0.0208(8) Uani 1 1 d . . . . .
C97 C 0.3102(3) 0.2386(3) 0.8671(3) 0.0416(11) Uani 1 1 d . . . . .
H97A H 0.3674 0.2036 0.8493 0.062 Uiso 1 1 calc R U . . .
H97B H 0.2726 0.2170 0.8611 0.062 Uiso 1 1 calc R U . . .
H97C H 0.3042 0.2394 0.9188 0.062 Uiso 1 1 calc R U . . .
C65 C 0.5933(2) 0.1200(2) 0.5675(2) 0.0238(8) Uani 1 1 d . . . . .
C82 C 0.6138(2) 0.4017(2) 0.83833(19) 0.0171(7) Uani 1 1 d . . . . .
C77 C 0.6229(3) 0.5378(2) 0.6008(2) 0.0314(9) Uani 1 1 d . . . . .
H77 H 0.5905 0.5094 0.6317 0.038 Uiso 1 1 calc R U . . .
C100 C 0.6983(2) 0.5647(2) 0.8700(2) 0.0269(9) Uani 1 1 d . . . . .
H100 H 0.6657 0.6175 0.8464 0.032 Uiso 1 1 calc R U . . .
C31 C 1.0758(3) -0.0849(2) 0.6079(2) 0.0287(9) Uani 1 1 d . . . . .
H31 H 1.0918 -0.1418 0.6270 0.034 Uiso 1 1 calc R U . . .
C60 C 0.6069(3) 0.5108(3) 0.4287(2) 0.0360(10) Uani 1 1 d . . . . .
H60 H 0.6075 0.5628 0.4053 0.043 Uiso 1 1 calc R U . . .
C112 C 0.6257(2) 0.1278(2) 0.8693(2) 0.0239(8) Uani 1 1 d . . . . .
H11A H 0.6310 0.1542 0.9048 0.029 Uiso 1 1 calc R U . . .
H11B H 0.6520 0.0675 0.8842 0.029 Uiso 1 1 calc R U . . .
C66 C 0.5233(3) 0.1919(3) 0.5541(3) 0.0348(10) Uani 1 1 d . . . . .
H66 H 0.4720 0.1883 0.5589 0.042 Uiso 1 1 calc R U . . .
C41 C 0.8088(2) -0.1830(2) 0.8713(2) 0.0284(9) Uani 1 1 d . . . . .
C67 C 0.5265(3) 0.2682(3) 0.5339(3) 0.0335(10) Uani 1 1 d . . . . .
H67 H 0.4775 0.3156 0.5253 0.040 Uiso 1 1 calc R U . . .
C46 C 1.0599(3) 0.2025(3) 0.4766(2) 0.0314(9) Uani 1 1 d . . . . .
H46 H 1.1144 0.1755 0.4878 0.038 Uiso 1 1 calc R U . . .
C6 C 1.0092(2) 0.1186(3) 1.0105(2) 0.0281(9) Uani 1 1 d . . . . .
H6 H 1.0631 0.1165 1.0055 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8890(3) 0.1033(3) 1.0870(2) 0.0284(9) Uani 1 1 d . . . . .
H4 H 0.8601 0.0916 1.1343 0.034 Uiso 1 1 calc R U . . .
C59 C 0.5804(3) 0.4719(3) 0.3953(2) 0.0423(12) Uani 1 1 d . . . . .
H59 H 0.5633 0.4970 0.3492 0.051 Uiso 1 1 calc R U . . .
C58 C 0.5786(3) 0.3970(3) 0.4289(2) 0.0362(10) Uani 1 1 d . . . . .
H58 H 0.5598 0.3708 0.4058 0.043 Uiso 1 1 calc R U . . .
C101 C 0.7766(3) 0.5485(3) 0.8793(2) 0.0326(10) Uani 1 1 d . . . . .
H101 H 0.7972 0.5901 0.8612 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9653(3) 0.1056(3) 1.0794(2) 0.0338(10) Uani 1 1 d . . . . .
H5 H 0.9873 0.0982 1.1213 0.041 Uiso 1 1 calc R U . . .
C68 C 0.5923(3) 0.0351(3) 0.5839(2) 0.0291(9) Uani 1 1 d . . . . .
C92 C 0.3414(2) 0.3645(2) 0.8382(2) 0.0253(8) Uani 1 1 d . . . . .
C28 C 0.9043(2) 0.1160(2) 0.64975(18) 0.0157(7) Uani 1 1 d . . . . .
C47 C 1.0374(3) 0.2769(3) 0.4291(2) 0.0395(11) Uani 1 1 d . . . . .
H47 H 1.0768 0.3005 0.4089 0.047 Uiso 1 1 calc R U . . .
C32 C 1.1273(3) -0.0594(3) 0.5507(2) 0.0328(10) Uani 1 1 d . . . . .
H32 H 1.1793 -0.0982 0.5319 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5315(2) 0.0983(3) 1.1047(2) 0.0296(9) Uani 1 1 d . . . . .
C49 C 0.9023(3) 0.2835(3) 0.4428(2) 0.0381(11) Uani 1 1 d . . . . .
H49 H 0.8475 0.3112 0.4324 0.046 Uiso 1 1 calc R U . . .
C44 C 0.7801(3) -0.2347(3) 0.8445(3) 0.0420(11) Uani 1 1 d . . . . .
H44A H 0.7434 -0.1996 0.8089 0.063 Uiso 1 1 calc R U . . .
H44B H 0.7502 -0.2604 0.8859 0.063 Uiso 1 1 calc R U . . .
H44C H 0.8283 -0.2772 0.8215 0.063 Uiso 1 1 calc R U . . .
C73 C 0.7004(3) 0.5696(3) 0.4860(2) 0.0364(10) Uani 1 1 d . . . . .
H73 H 0.7221 0.5631 0.4367 0.044 Uiso 1 1 calc R U . . .
C75 C 0.6842(3) 0.6349(3) 0.5848(3) 0.0437(12) Uani 1 1 d . . . . .
C16 C 0.5338(3) 0.0290(3) 1.0743(3) 0.0487(13) Uani 1 1 d . . . . .
H16A H 0.5473 0.0398 1.0209 0.073 Uiso 1 1 calc R U . . .
H16B H 0.4796 0.0260 1.0888 0.073 Uiso 1 1 calc R U . . .
H16C H 0.5760 -0.0231 1.0936 0.073 Uiso 1 1 calc R U . . .
C24 C 1.2214(3) 0.1186(3) 0.6808(2) 0.0332(10) Uani 1 1 d . . . . .
C55 C 0.6645(2) 0.3539(2) 0.60035(19) 0.0191(7) Uani 1 1 d . . . . .
C95 C 0.2888(3) 0.3264(3) 0.8231(3) 0.0339(10) Uani 1 1 d . . . . .
C76 C 0.6384(3) 0.5911(3) 0.6277(2) 0.0391(11) Uani 1 1 d . . . . .
H76 H 0.6169 0.5977 0.6770 0.047 Uiso 1 1 calc R U . . .
C111 C 0.5352(3) 0.1562(3) 0.8631(2) 0.0317(9) Uani 1 1 d . . . . .
H11C H 0.5028 0.2137 0.8701 0.038 Uiso 1 1 calc R U . . .
H11D H 0.5098 0.1210 0.8993 0.038 Uiso 1 1 calc R U . . .
C110 C 0.5400(3) 0.1476(3) 0.7848(2) 0.0366(10) Uani 1 1 d . . . . .
H11E H 0.5242 0.1028 0.7851 0.044 Uiso 1 1 calc R U . . .
H11F H 0.5030 0.1992 0.7581 0.044 Uiso 1 1 calc R U . . .
C43 C 0.8665(3) -0.2381(3) 0.9272(3) 0.0452(12) Uani 1 1 d . . . . .
H43A H 0.8367 -0.2639 0.9685 0.068 Uiso 1 1 calc R U . . .
H43B H 0.8849 -0.2048 0.9444 0.068 Uiso 1 1 calc R U . . .
H43C H 0.9148 -0.2806 0.9041 0.068 Uiso 1 1 calc R U . . .
C48 C 0.9587(3) 0.3183(3) 0.4101(3) 0.0431(12) Uani 1 1 d . . . . .
C42 C 0.7321(3) -0.1186(3) 0.9087(3) 0.0397(11) Uani 1 1 d . . . . .
H42A H 0.6950 -0.0833 0.8735 0.060 Uiso 1 1 calc R U . . .
H42B H 0.7492 -0.0852 0.9272 0.060 Uiso 1 1 calc R U . . .
H42C H 0.7031 -0.1461 0.9493 0.060 Uiso 1 1 calc R U . . .
C26 C 1.2629(3) 0.1775(4) 0.6670(3) 0.0496(13) Uani 1 1 d . . . . .
H26A H 1.3051 0.1690 0.6231 0.074 Uiso 1 1 calc R U . . .
H26B H 1.2889 0.1675 0.7088 0.074 Uiso 1 1 calc R U . . .
H26C H 1.2213 0.2340 0.6602 0.074 Uiso 1 1 calc R U . . .
C27 C 1.1845(3) 0.1330(3) 0.6144(2) 0.0403(11) Uani 1 1 d . . . . .
H27A H 1.1418 0.1889 0.6073 0.061 Uiso 1 1 calc R U . . .
H27B H 1.1598 0.0937 0.6215 0.061 Uiso 1 1 calc R U . . .
H27C H 1.2280 0.1258 0.5713 0.061 Uiso 1 1 calc R U . . .
C74 C 0.7154(3) 0.6226(3) 0.5134(3) 0.0449(12) Uani 1 1 d . . . . .
H74 H 0.7477 0.6510 0.4826 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4612(3) 0.1781(3) 1.0773(3) 0.0450(12) Uani 1 1 d . . . . .
H17A H 0.4572 0.2229 1.0977 0.068 Uiso 1 1 calc R U . . .
H17B H 0.4088 0.1713 1.0927 0.068 Uiso 1 1 calc R U . . .
H17C H 0.4728 0.1909 1.0239 0.068 Uiso 1 1 calc R U . . .
C98 C 0.3022(3) 0.3241(3) 0.7421(3) 0.0454(12) Uani 1 1 d . . . . .
H98A H 0.2926 0.3792 0.7136 0.068 Uiso 1 1 calc R U . . .
H98B H 0.2635 0.3052 0.7339 0.068 Uiso 1 1 calc R U . . .
H98C H 0.3591 0.2865 0.7269 0.068 Uiso 1 1 calc R U . . .
C25 C 1.2878(3) 0.0292(3) 0.6919(3) 0.0442(12) Uani 1 1 d . . . . .
H25A H 1.2612 -0.0092 0.7024 0.066 Uiso 1 1 calc R U . . .
H25B H 1.3147 0.0203 0.7328 0.066 Uiso 1 1 calc R U . . .
H25C H 1.3293 0.0202 0.6475 0.066 Uiso 1 1 calc R U . . .
C96 C 0.1965(3) 0.3782(3) 0.8472(3) 0.0490(13) Uani 1 1 d . . . . .
H96A H 0.1856 0.3768 0.8999 0.073 Uiso 1 1 calc R U . . .
H96B H 0.1627 0.3559 0.8355 0.073 Uiso 1 1 calc R U . . .
H96C H 0.1826 0.4350 0.8216 0.073 Uiso 1 1 calc R U . . .
C69 C 0.6286(5) -0.0010(4) 0.5149(3) 0.0670(18) Uani 1 1 d . . . . .
H69A H 0.6342 -0.0579 0.5258 0.101 Uiso 1 1 calc R U . . .
H69B H 0.6831 0.0005 0.4955 0.101 Uiso 1 1 calc R U . . .
H69C H 0.5919 0.0309 0.4787 0.101 Uiso 1 1 calc R U . . .
C78 C 0.7035(4) 0.6906(3) 0.6176(3) 0.0562(15) Uani 1 1 d . . . . .
C70 C 0.6463(4) -0.0235(3) 0.6420(3) 0.0567(15) Uani 1 1 d . . . . .
H70A H 0.6259 -0.0006 0.6869 0.085 Uiso 1 1 calc R U . . .
H70B H 0.7038 -0.0299 0.6239 0.085 Uiso 1 1 calc R U . . .
H70C H 0.6434 -0.0770 0.6520 0.085 Uiso 1 1 calc R U . . .
C71 C 0.5069(3) 0.0357(4) 0.6133(4) 0.0612(16) Uani 1 1 d . . . . .
H71A H 0.4711 0.0680 0.5764 0.092 Uiso 1 1 calc R U . . .
H71B H 0.4836 0.0601 0.6574 0.092 Uiso 1 1 calc R U . . .
H71C H 0.5105 -0.0206 0.6250 0.092 Uiso 1 1 calc R U . . .
C79 C 0.7407(4) 0.7448(3) 0.5599(3) 0.0608(15) Uani 1 1 d . . . . .
H79A H 0.7023 0.7794 0.5256 0.091 Uiso 1 1 calc R U . . .
H79B H 0.7932 0.7103 0.5336 0.091 Uiso 1 1 calc R U . . .
H79C H 0.7506 0.7795 0.5834 0.091 Uiso 1 1 calc R U . . .
C105 C 0.9130(3) 0.4548(3) 0.9225(4) 0.0608(17) Uani 1 1 d . . . . .
C15 C 0.5126(3) 0.0799(4) 1.1881(3) 0.0638(17) Uani 1 1 d . . . . .
H15A H 0.5551 0.0273 1.2062 0.096 Uiso 1 1 calc R U . . .
H15B H 0.4583 0.0771 1.2036 0.096 Uiso 1 1 calc R U . . .
H15C H 0.5123 0.1234 1.2079 0.096 Uiso 1 1 calc R U . . .
C51 C 0.9366(4) 0.3992(3) 0.3546(3) 0.0652(18) Uani 1 1 d . . . . .
C52 C 0.8443(5) 0.4322(5) 0.3415(4) 0.110(3) Uani 1 1 d . . . . .
H52A H 0.8061 0.4440 0.3873 0.165 Uiso 1 1 calc R U . . .
H52B H 0.8377 0.3906 0.3244 0.165 Uiso 1 1 calc R U . . .
H52C H 0.8320 0.4825 0.3047 0.165 Uiso 1 1 calc R U . . .
C81 C 0.7710(6) 0.6343(5) 0.6669(4) 0.094(3) Uani 1 1 d . . . . .
H81A H 0.7830 0.6684 0.6894 0.140 Uiso 1 1 calc R U . . .
H81B H 0.8216 0.6019 0.6371 0.140 Uiso 1 1 calc R U . . .
H81C H 0.7505 0.5974 0.7052 0.140 Uiso 1 1 calc R U . . .
C80 C 0.6279(6) 0.7414(5) 0.6636(5) 0.116(4) Uani 1 1 d . . . . .
H80A H 0.6414 0.7764 0.6836 0.175 Uiso 1 1 calc R U . . .
H80B H 0.6081 0.7054 0.7036 0.175 Uiso 1 1 calc R U . . .
H80C H 0.5846 0.7758 0.6337 0.175 Uiso 1 1 calc R U . . .
C107 C 0.9558(4) 0.3768(5) 0.9651(5) 0.108(3) Uani 1 1 d . . . . .
H10C H 1.0140 0.3671 0.9596 0.162 Uiso 1 1 calc R U . . .
H10D H 0.9522 0.3333 0.9482 0.162 Uiso 1 1 calc R U . . .
H10E H 0.9303 0.3766 1.0166 0.162 Uiso 1 1 calc R U . . .
C53 C 0.9376(8) 0.4621(4) 0.3835(6) 0.145(5) Uani 1 1 d . . . . .
H53A H 0.9943 0.4486 0.3886 0.218 Uiso 1 1 calc R U . . .
H53B H 0.9020 0.4662 0.4313 0.218 Uiso 1 1 calc R U . . .
H53C H 0.9172 0.5146 0.3503 0.218 Uiso 1 1 calc R U . . .
C106 C 0.9251(6) 0.5256(5) 0.9255(8) 0.147(5) Uani 1 1 d . . . . .
H10F H 0.8922 0.5467 0.9702 0.221 Uiso 1 1 calc R U . . .
H10G H 0.9077 0.5681 0.8830 0.221 Uiso 1 1 calc R U . . .
H10H H 0.9838 0.5100 0.9253 0.221 Uiso 1 1 calc R U . . .
C54 C 0.9862(6) 0.3830(5) 0.2815(4) 0.133(4) Uani 1 1 d . . . . .
H54A H 0.9600 0.4284 0.2438 0.200 Uiso 1 1 calc R U . . .
H54B H 0.9891 0.3319 0.2732 0.200 Uiso 1 1 calc R U . . .
H54C H 1.0423 0.3783 0.2793 0.200 Uiso 1 1 calc R U . . .
C115 C 0.9126(6) 0.3970(5) 0.6732(6) 0.121(4) Uani 1 1 d . . . . .
H03A H 0.8956 0.4496 0.6889 0.146 Uiso 1 1 calc R U . . .
H03B H 0.8705 0.3740 0.6965 0.146 Uiso 1 1 calc R U . . .
O2 O 1.0533(7) 0.3484(5) 0.6351(10) 0.220(7) Uani 1 1 d . . . . .
C116 C 0.9940(8) 0.3399(7) 0.6876(9) 0.164(6) Uani 1 1 d . . . . .
H03C H 1.0023 0.3474 0.7333 0.196 Uiso 1 1 calc R U . . .
H03D H 0.9977 0.2834 0.6951 0.196 Uiso 1 1 calc R U . . .
C108 C 0.9661(5) 0.4367(10) 0.8419(7) 0.216(9) Uani 1 1 d . . . . .
H10I H 1.0243 0.4023 0.8460 0.325 Uiso 1 1 calc R U . . .
H10J H 0.9617 0.4886 0.8091 0.325 Uiso 1 1 calc R U . . .
H10K H 0.9441 0.4083 0.8223 0.325 Uiso 1 1 calc R U . . .
C114 C 0.9284(8) 0.4058(8) 0.5927(5) 0.148(5) Uani 1 1 d . . . . .
H50A H 0.9171 0.3646 0.5786 0.177 Uiso 1 1 calc R U . . .
H50B H 0.8915 0.4610 0.5710 0.177 Uiso 1 1 calc R U . . .
C113 C 1.0146(11) 0.3938(10) 0.5661(8) 0.193(8) Uani 1 1 d . . . . .
H50C H 1.0201 0.4467 0.5474 0.231 Uiso 1 1 calc R U . . .
H50D H 1.0398 0.3602 0.5272 0.231 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 2.531(2) . ?
Th1 S4 2.9270(9) . ?
Th1 S2 2.9278(9) . ?
Th1 S6 2.9332(9) . ?
Th1 S8 2.9466(9) . ?
Th1 S5 2.9469(9) . ?
Th1 S1 2.9497(9) . ?
Th1 S7 2.9498(9) . ?
Th1 S3 2.9506(9) . ?
S7 C82 1.689(4) . ?
S1 C1 1.688(4) . ?
S2 C1 1.689(4) . ?
S3 C28 1.687(3) . ?
S4 C28 1.688(4) . ?
S8 C82 1.681(4) . ?
S5 C55 1.690(4) . ?
S6 C55 1.687(4) . ?
O1 C112 1.448(4) . ?
O1 C109 1.459(4) . ?
C83 C84 1.412(5) . ?
C83 C88 1.417(5) . ?
C83 C82 1.498(5) . ?
C29 C34 1.411(5) . ?
C29 C30 1.415(5) . ?
C29 C28 1.492(5) . ?
C84 C85 1.384(5) . ?
C84 C89 1.495(5) . ?
C12 C13 1.386(5) . ?
C12 C11 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C8 1.385(5) . ?
C13 H13 0.9500 . ?
C8 C9 1.397(5) . ?
C8 C3 1.493(5) . ?
C89 C94 1.386(5) . ?
C89 C90 1.390(5) . ?
C62 C67 1.387(6) . ?
C62 C63 1.396(5) . ?
C62 C57 1.498(6) . ?
C35 C40 1.385(5) . ?
C35 C36 1.387(5) . ?
C35 C30 1.501(5) . ?
C2 C3 1.407(5) . ?
C2 C7 1.413(5) . ?
C2 C1 1.496(5) . ?
C36 C37 1.378(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(5) . ?
C37 H37 0.9500 . ?
C34 C33 1.399(5) . ?
C34 C45 1.480(5) . ?
C104 C103 1.386(5) . ?
C104 C99 1.388(5) . ?
C104 H104 0.9500 . ?
C18 C23 1.390(5) . ?
C18 C19 1.398(5) . ?
C18 C7 1.489(5) . ?
C39 C40 1.384(5) . ?
C39 C38 1.395(6) . ?
C39 H39 0.9500 . ?
C3 C4 1.399(5) . ?
C23 C22 1.381(5) . ?
C23 H23 0.9500 . ?
C30 C31 1.385(5) . ?
C19 C20 1.388(6) . ?
C19 H19 0.9500 . ?
C56 C57 1.404(6) . ?
C56 C61 1.421(5) . ?
C56 C55 1.494(5) . ?
C38 C41 1.526(5) . ?
C90 C91 1.385(6) . ?
C90 H90 0.9500 . ?
C88 C87 1.401(5) . ?
C88 C99 1.482(5) . ?
C91 C92 1.394(6) . ?
C91 H91 0.9500 . ?
C10 C9 1.386(5) . ?
C10 C11 1.411(5) . ?
C10 H10 0.9500 . ?
C64 C63 1.373(5) . ?
C64 C65 1.395(5) . ?
C64 H64 0.9500 . ?
C11 C14 1.520(5) . ?
C45 C50 1.386(5) . ?
C45 C46 1.410(5) . ?
C61 C60 1.391(6) . ?
C61 C72 1.491(6) . ?
C99 C100 1.398(5) . ?
C50 C49 1.387(6) . ?
C50 H50 0.9500 . ?
C9 H9 0.9500 . ?
C63 H63 0.9500 . ?
C85 C86 1.381(6) . ?
C85 H85 0.9500 . ?
C57 C58 1.395(6) . ?
C103 C102 1.394(6) . ?
C103 H103 0.9500 . ?
C87 C86 1.375(6) . ?
C87 H87 0.9500 . ?
C22 C21 1.395(5) . ?
C22 H22 0.9500 . ?
C93 C94 1.391(5) . ?
C93 C92 1.392(5) . ?
C93 H93 0.9500 . ?
C40 H40 0.9500 . ?
C21 C20 1.399(6) . ?
C21 C24 1.532(6) . ?
C86 H86 0.9500 . ?
C109 C110 1.510(6) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C20 H20 0.9500 . ?
C33 C32 1.380(6) . ?
C33 H33 0.9500 . ?
C94 H94 0.9500 . ?
C72 C77 1.390(6) . ?
C72 C73 1.394(6) . ?
C102 C101 1.395(6) . ?
C102 C105 1.517(6) . ?
C7 C6 1.394(5) . ?
C97 C95 1.541(6) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C65 C66 1.397(6) . ?
C65 C68 1.524(6) . ?
C77 C76 1.391(6) . ?
C77 H77 0.9500 . ?
C100 C101 1.379(6) . ?
C100 H100 0.9500 . ?
C31 C32 1.377(6) . ?
C31 H31 0.9500 . ?
C60 C59 1.379(7) . ?
C60 H60 0.9500 . ?
C112 C111 1.527(5) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C66 C67 1.383(6) . ?
C66 H66 0.9500 . ?
C41 C44 1.524(6) . ?
C41 C42 1.537(6) . ?
C41 C43 1.539(6) . ?
C67 H67 0.9500 . ?
C46 C47 1.385(6) . ?
C46 H46 0.9500 . ?
C6 C5 1.382(6) . ?
C6 H6 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C59 C58 1.374(7) . ?
C59 H59 0.9500 . ?
C58 H58 0.9500 . ?
C101 H101 0.9500 . ?
C5 H5 0.9500 . ?
C68 C71 1.512(6) . ?
C68 C69 1.513(7) . ?
C68 C70 1.544(7) . ?
C92 C95 1.542(5) . ?
C47 C48 1.394(7) . ?
C47 H47 0.9500 . ?
C32 H32 0.9500 . ?
C14 C16 1.532(6) . ?
C14 C15 1.533(7) . ?
C14 C17 1.537(6) . ?
C49 C48 1.380(7) . ?
C49 H49 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C73 C74 1.385(7) . ?
C73 H73 0.9500 . ?
C75 C76 1.384(7) . ?
C75 C74 1.386(7) . ?
C75 C78 1.547(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 C27 1.514(6) . ?
C24 C26 1.520(6) . ?
C24 C25 1.554(6) . ?
C95 C98 1.530(7) . ?
C95 C96 1.541(6) . ?
C76 H76 0.9500 . ?
C111 C110 1.540(6) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C110 H11F 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 C51 1.541(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C74 H74 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C78 C80 1.495(9) . ?
C78 C79 1.521(7) . ?
C78 C81 1.569(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C105 C107 1.438(9) . ?
C105 C106 1.441(9) . ?
C105 C108 1.636(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C51 C53 1.432(11) . ?
C51 C54 1.491(9) . ?
C51 C52 1.586(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C106 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C115 C116 1.440(14) . ?
C115 C114 1.484(13) . ?
C115 H03A 0.9900 . ?
C115 H03B 0.9900 . ?
O2 C116 1.310(18) . ?
O2 C113 1.533(18) . ?
C116 H03C 0.9900 . ?
C116 H03D 0.9900 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C114 C113 1.458(17) . ?
C114 H50A 0.9900 . ?
C114 H50B 0.9900 . ?
C113 H50C 0.9900 . ?
C113 H50D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Th1 S4 123.02(6) . . ?
O1 Th1 S2 124.44(6) . . ?
S4 Th1 S2 71.62(2) . . ?
O1 Th1 S6 124.08(6) . . ?
S4 Th1 S6 71.15(3) . . ?
S2 Th1 S6 111.45(3) . . ?
O1 Th1 S8 125.19(6) . . ?
S4 Th1 S8 111.79(2) . . ?
S2 Th1 S8 71.39(2) . . ?
S6 Th1 S8 72.20(3) . . ?
O1 Th1 S5 74.17(6) . . ?
S4 Th1 S5 126.37(3) . . ?
S2 Th1 S5 145.17(3) . . ?
S6 Th1 S5 59.95(2) . . ?
S8 Th1 S5 73.99(3) . . ?
O1 Th1 S1 71.26(6) . . ?
S4 Th1 S1 77.39(2) . . ?
S2 Th1 S1 59.95(2) . . ?
S6 Th1 S1 148.35(2) . . ?
S8 Th1 S1 124.63(2) . . ?
S5 Th1 S1 145.24(2) . . ?
O1 Th1 S7 72.95(6) . . ?
S4 Th1 S7 148.35(2) . . ?
S2 Th1 S7 76.93(2) . . ?
S6 Th1 S7 125.60(2) . . ?
S8 Th1 S7 59.66(2) . . ?
S5 Th1 S7 82.60(2) . . ?
S1 Th1 S7 83.96(2) . . ?
O1 Th1 S3 71.55(6) . . ?
S4 Th1 S3 60.08(2) . . ?
S2 Th1 S3 126.28(2) . . ?
S6 Th1 S3 74.89(3) . . ?
S8 Th1 S3 146.81(2) . . ?
S5 Th1 S3 85.96(2) . . ?
S1 Th1 S3 86.63(2) . . ?
S7 Th1 S3 144.44(2) . . ?
C82 S7 Th1 89.47(12) . . ?
C1 S1 Th1 89.18(12) . . ?
C1 S2 Th1 89.91(12) . . ?
C28 S3 Th1 88.85(12) . . ?
C28 S4 Th1 89.63(12) . . ?
C82 S8 Th1 89.73(13) . . ?
C55 S5 Th1 89.19(13) . . ?
C55 S6 Th1 89.71(13) . . ?
C112 O1 C109 103.4(3) . . ?
C112 O1 Th1 129.4(2) . . ?
C109 O1 Th1 126.7(2) . . ?
C84 C83 C88 119.5(3) . . ?
C84 C83 C82 120.8(3) . . ?
C88 C83 C82 119.7(3) . . ?
C34 C29 C30 119.4(3) . . ?
C34 C29 C28 120.9(3) . . ?
C30 C29 C28 119.6(3) . . ?
C85 C84 C83 119.0(3) . . ?
C85 C84 C89 115.6(3) . . ?
C83 C84 C89 125.3(3) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C8 C13 C12 121.0(3) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C8 C9 118.2(3) . . ?
C13 C8 C3 122.1(3) . . ?
C9 C8 C3 119.6(3) . . ?
C94 C89 C90 118.4(3) . . ?
C94 C89 C84 122.0(3) . . ?
C90 C89 C84 119.3(3) . . ?
C67 C62 C63 117.5(4) . . ?
C67 C62 C57 120.2(3) . . ?
C63 C62 C57 122.0(3) . . ?
C40 C35 C36 118.0(3) . . ?
C40 C35 C30 118.9(3) . . ?
C36 C35 C30 123.0(3) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.5(3) . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 122.2(4) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C33 C34 C29 118.8(3) . . ?
C33 C34 C45 117.4(3) . . ?
C29 C34 C45 123.3(3) . . ?
C103 C104 C99 121.3(4) . . ?
C103 C104 H104 119.3 . . ?
C99 C104 H104 119.3 . . ?
C23 C18 C19 117.3(4) . . ?
C23 C18 C7 121.1(3) . . ?
C19 C18 C7 121.0(3) . . ?
C40 C39 C38 121.8(4) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C8 115.8(3) . . ?
C2 C3 C8 124.8(3) . . ?
C22 C23 C18 121.7(4) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 C35 116.7(3) . . ?
C29 C30 C35 124.0(3) . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C57 C56 C61 119.2(3) . . ?
C57 C56 C55 119.6(3) . . ?
C61 C56 C55 121.2(3) . . ?
C39 C38 C37 116.2(3) . . ?
C39 C38 C41 123.3(3) . . ?
C37 C38 C41 120.4(3) . . ?
C91 C90 C89 120.3(4) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C87 C88 C83 118.7(3) . . ?
C87 C88 C99 116.6(3) . . ?
C83 C88 C99 124.3(3) . . ?
C90 C91 C92 122.2(4) . . ?
C90 C91 H91 118.9 . . ?
C92 C91 H91 118.9 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C63 C64 C65 123.0(4) . . ?
C63 C64 H64 118.5 . . ?
C65 C64 H64 118.5 . . ?
C12 C11 C10 116.5(3) . . ?
C12 C11 C14 123.2(3) . . ?
C10 C11 C14 120.3(3) . . ?
C50 C45 C46 117.1(4) . . ?
C50 C45 C34 121.1(3) . . ?
C46 C45 C34 121.1(4) . . ?
C60 C61 C56 119.1(4) . . ?
C60 C61 C72 116.4(4) . . ?
C56 C61 C72 124.5(3) . . ?
C104 C99 C100 117.4(3) . . ?
C104 C99 C88 121.4(3) . . ?
C100 C99 C88 120.8(3) . . ?
C45 C50 C49 121.7(4) . . ?
C45 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C86 C85 C84 121.8(4) . . ?
C86 C85 H85 119.1 . . ?
C84 C85 H85 119.1 . . ?
C58 C57 C56 119.6(4) . . ?
C58 C57 C62 115.2(4) . . ?
C56 C57 C62 125.2(3) . . ?
C104 C103 C102 121.3(4) . . ?
C104 C103 H103 119.3 . . ?
C102 C103 H103 119.3 . . ?
C86 C87 C88 121.3(4) . . ?
C86 C87 H87 119.3 . . ?
C88 C87 H87 119.3 . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C94 C93 C92 121.7(4) . . ?
C94 C93 H93 119.2 . . ?
C92 C93 H93 119.2 . . ?
C39 C40 C35 121.0(4) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C22 C21 C20 116.3(4) . . ?
C22 C21 C24 119.9(4) . . ?
C20 C21 C24 123.8(3) . . ?
C87 C86 C85 119.5(4) . . ?
C87 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
O1 C109 C110 105.0(3) . . ?
O1 C109 H10A 110.7 . . ?
C110 C109 H10A 110.7 . . ?
O1 C109 H10B 110.7 . . ?
C110 C109 H10B 110.7 . . ?
H10A C109 H10B 108.8 . . ?
C19 C20 C21 122.2(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C32 C33 C34 121.2(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C89 C94 C93 120.7(3) . . ?
C89 C94 H94 119.6 . . ?
C93 C94 H94 119.6 . . ?
C77 C72 C73 117.2(4) . . ?
C77 C72 C61 122.5(4) . . ?
C73 C72 C61 120.0(4) . . ?
C2 C1 S1 121.3(3) . . ?
C2 C1 S2 117.8(3) . . ?
S1 C1 S2 120.8(2) . . ?
C103 C102 C101 117.2(4) . . ?
C103 C102 C105 122.1(4) . . ?
C101 C102 C105 120.6(4) . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C18 117.2(3) . . ?
C2 C7 C18 123.6(3) . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C64 C65 C66 115.6(4) . . ?
C64 C65 C68 121.6(3) . . ?
C66 C65 C68 122.6(4) . . ?
C83 C82 S8 119.2(3) . . ?
C83 C82 S7 119.8(3) . . ?
S8 C82 S7 121.0(2) . . ?
C72 C77 C76 120.7(4) . . ?
C72 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C101 C100 C99 121.3(4) . . ?
C101 C100 H100 119.4 . . ?
C99 C100 H100 119.4 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C59 C60 C61 121.2(4) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
O1 C112 C111 102.8(3) . . ?
O1 C112 H11A 111.2 . . ?
C111 C112 H11A 111.2 . . ?
O1 C112 H11B 111.2 . . ?
C111 C112 H11B 111.2 . . ?
H11A C112 H11B 109.1 . . ?
C67 C66 C65 122.0(4) . . ?
C67 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C44 C41 C38 112.1(4) . . ?
C44 C41 C42 108.0(4) . . ?
C38 C41 C42 110.0(3) . . ?
C44 C41 C43 109.6(4) . . ?
C38 C41 C43 108.2(3) . . ?
C42 C41 C43 109.0(4) . . ?
C66 C67 C62 121.3(4) . . ?
C66 C67 H67 119.4 . . ?
C62 C67 H67 119.4 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C58 C59 C60 120.0(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C58 C57 121.0(4) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C100 C101 C102 121.4(4) . . ?
C100 C101 H101 119.3 . . ?
C102 C101 H101 119.3 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C71 C68 C69 110.2(4) . . ?
C71 C68 C65 113.2(4) . . ?
C69 C68 C65 108.5(4) . . ?
C71 C68 C70 106.0(4) . . ?
C69 C68 C70 107.3(4) . . ?
C65 C68 C70 111.5(3) . . ?
C93 C92 C91 116.6(4) . . ?
C93 C92 C95 123.3(4) . . ?
C91 C92 C95 120.1(4) . . ?
C29 C28 S3 120.8(3) . . ?
C29 C28 S4 117.8(2) . . ?
S3 C28 S4 121.3(2) . . ?
C46 C47 C48 122.0(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C11 C14 C16 109.4(4) . . ?
C11 C14 C15 109.6(4) . . ?
C16 C14 C15 109.2(4) . . ?
C11 C14 C17 112.0(3) . . ?
C16 C14 C17 108.1(4) . . ?
C15 C14 C17 108.6(4) . . ?
C48 C49 C50 121.6(4) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C74 C73 C72 121.6(4) . . ?
C74 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C76 C75 C74 117.1(4) . . ?
C76 C75 C78 120.6(4) . . ?
C74 C75 C78 122.2(5) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C24 C26 108.5(4) . . ?
C27 C24 C21 110.3(3) . . ?
C26 C24 C21 112.3(4) . . ?
C27 C24 C25 108.7(4) . . ?
C26 C24 C25 109.0(4) . . ?
C21 C24 C25 108.0(4) . . ?
C56 C55 S6 119.1(3) . . ?
C56 C55 S5 120.0(3) . . ?
S6 C55 S5 120.9(2) . . ?
C98 C95 C96 108.1(4) . . ?
C98 C95 C97 109.2(4) . . ?
C96 C95 C97 108.5(4) . . ?
C98 C95 C92 111.8(4) . . ?
C96 C95 C92 109.2(4) . . ?
C97 C95 C92 110.1(3) . . ?
C75 C76 C77 122.1(4) . . ?
C75 C76 H76 119.0 . . ?
C77 C76 H76 119.0 . . ?
C112 C111 C110 103.4(3) . . ?
C112 C111 H11C 111.1 . . ?
C110 C111 H11C 111.1 . . ?
C112 C111 H11D 111.1 . . ?
C110 C111 H11D 111.1 . . ?
H11C C111 H11D 109.1 . . ?
C109 C110 C111 104.5(3) . . ?
C109 C110 H11E 110.9 . . ?
C111 C110 H11E 110.9 . . ?
C109 C110 H11F 110.9 . . ?
C111 C110 H11F 110.9 . . ?
H11E C110 H11F 108.9 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C48 C47 117.1(4) . . ?
C49 C48 C51 122.0(5) . . ?
C47 C48 C51 120.9(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C73 C74 C75 121.3(5) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C80 C78 C79 110.5(5) . . ?
C80 C78 C75 110.8(5) . . ?
C79 C78 C75 112.8(4) . . ?
C80 C78 C81 108.6(6) . . ?
C79 C78 C81 105.7(6) . . ?
C75 C78 C81 108.2(4) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C107 C105 C106 119.7(6) . . ?
C107 C105 C102 115.7(5) . . ?
C106 C105 C102 114.8(5) . . ?
C107 C105 C108 98.7(7) . . ?
C106 C105 C108 100.3(9) . . ?
C102 C105 C108 102.8(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C53 C51 C54 118.5(8) . . ?
C53 C51 C48 110.3(6) . . ?
C54 C51 C48 109.4(5) . . ?
C53 C51 C52 104.6(7) . . ?
C54 C51 C52 103.0(7) . . ?
C48 C51 C52 110.6(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C105 C107 H10C 109.5 . . ?
C105 C107 H10D 109.5 . . ?
H10C C107 H10D 109.5 . . ?
C105 C107 H10E 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C105 C106 H10F 109.5 . . ?
C105 C106 H10G 109.5 . . ?
H10F C106 H10G 109.5 . . ?
C105 C106 H10H 109.5 . . ?
H10F C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C116 C115 C114 99.1(11) . . ?
C116 C115 H03A 112.0 . . ?
C114 C115 H03A 112.0 . . ?
C116 C115 H03B 112.0 . . ?
C114 C115 H03B 112.0 . . ?
H03A C115 H03B 109.6 . . ?
C116 O2 C113 107.1(12) . . ?
O2 C116 C115 113.3(13) . . ?
O2 C116 H03C 108.9 . . ?
C115 C116 H03C 108.9 . . ?
O2 C116 H03D 108.9 . . ?
C115 C116 H03D 108.9 . . ?
H03C C116 H03D 107.7 . . ?
C105 C108 H10I 109.5 . . ?
C105 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C105 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C113 C114 C115 108.5(10) . . ?
C113 C114 H50A 110.0 . . ?
C115 C114 H50A 110.0 . . ?
C113 C114 H50B 110.0 . . ?
C115 C114 H50B 110.0 . . ?
H50A C114 H50B 108.4 . . ?
C114 C113 O2 101.8(11) . . ?
C114 C113 H50C 111.4 . . ?
O2 C113 H50C 111.4 . . ?
C114 C113 H50D 111.4 . . ?
O2 C113 H50D 111.4 . . ?
H50C C113 H50D 109.3 . . ?

_refine_diff_density_max         2.810
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.100



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_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_6
_database_code_depnum_ccdc_archive 'CCDC 1581852'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_6                   
;
PROBLEM: Check Calcd Residual Density  0.89A From      U2       6.64 eA-3  
RESPONSE: Possible minor unresolved twinning.
;
_vrf_PLAT973_6                   
;
PROBLEM: Check Calcd Positive Residual Density on      U2       7.73 eA-3  
RESPONSE: Possible minor unresolved twinning.
;
_vrf_PLAT213_6                   
;
PROBLEM: Atom C53             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: Disordered tert-butyl carbon - unable to model secondary position.
;
_vrf_PLAT220_6                   
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        8.2 Ratio 
RESPONSE: Disordered tert-butyl carbons - unable to model secondary positions.
;
_vrf_PLAT234_6                   
;
PROBLEM: Large Hirshfeld Difference C132   --  C135    ..       0.26 Ang.  
RESPONSE: Disordered tert-butyl carbons - unable to model secondary positions.
;
_vrf_PLAT242_6                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C14 Check 
RESPONSE: Disordered tert-butyl carbon - unable to model secondary position.
;
_vrf_PLAT360_6                   
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C14    -   C17    ..       1.28 Ang.  
RESPONSE: Disordered tert-butyl carbons - unable to model secondary positions.
;
_vrf_PLAT412_6                   
;
PROBLEM: Short Intra XH3 .. XHn     H17B   ..  H174    ..       1.77 Ang.  
RESPONSE: Probably due to disordered tert-butyl carbon C177, to which H17B is attached - unable to model secondary position of C177.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakis[2,6-bis(4-tert-butylphenyl)phenyldithiocarboxylato] uranium(IV)'
_chemical_name_common            MAB_I_137a
_chemical_melting_point          550-554
_chemical_formula_moiety         'C108 H116 S8 U'
_chemical_formula_sum            'C108 H116 S8 U'
_chemical_formula_weight         1908.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.6450(7)
_cell_length_b                   20.5248(8)
_cell_length_c                   28.1239(10)
_cell_angle_alpha                82.843(2)
_cell_angle_beta                 88.847(2)
_cell_angle_gamma                70.436(2)
_cell_volume                     9520.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9163
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.33

_exptl_crystal_description       Rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             3936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.927
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            152007
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.061
_diffrn_reflns_theta_max         25.432
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             35027
_reflns_number_gt                23110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    ORTEP-32
_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)+(0.1160P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         35027
_refine_ls_number_parameters     2185
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1958
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.073
_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 0.00909(2) 0.74760(2) 0.81329(2) 0.02515(9) Uani 1 1 d . . . . .
U2 U 0.46823(2) 0.25110(2) 0.68187(2) 0.02632(9) Uani 1 1 d . . . . .
S1 S -0.09108(10) 0.73634(9) 0.89202(6) 0.0276(4) Uani 1 1 d . . . . .
S11 S 0.59339(10) 0.25945(8) 0.73872(6) 0.0277(4) Uani 1 1 d . . . . .
S2 S 0.04646(11) 0.61635(9) 0.87184(6) 0.0298(4) Uani 1 1 d . . . . .
S10 S 0.57254(10) 0.25982(8) 0.60480(6) 0.0257(4) Uani 1 1 d . . . . .
S9 S 0.44180(11) 0.38338(9) 0.62709(6) 0.0304(4) Uani 1 1 d . . . . .
S3 S 0.09156(11) 0.63287(8) 0.76531(6) 0.0284(4) Uani 1 1 d . . . . .
S5 S -0.13626(11) 0.86046(9) 0.79531(6) 0.0329(4) Uani 1 1 d . . . . .
S4 S 0.10193(11) 0.77067(9) 0.73314(6) 0.0296(4) Uani 1 1 d . . . . .
S15 S 0.39755(11) 0.36457(9) 0.73274(6) 0.0289(4) Uani 1 1 d . . . . .
S12 S 0.60602(11) 0.13224(9) 0.69697(6) 0.0322(4) Uani 1 1 d . . . . .
S6 S -0.10989(11) 0.73057(9) 0.75432(6) 0.0319(4) Uani 1 1 d . . . . .
S16 S 0.39147(12) 0.22623(9) 0.76882(6) 0.0351(4) Uani 1 1 d . . . . .
S8 S 0.12833(11) 0.75521(9) 0.87614(7) 0.0364(5) Uani 1 1 d . . . . .
S7 S 0.01979(12) 0.88022(9) 0.81982(7) 0.0397(5) Uani 1 1 d . . . . .
S13 S 0.42949(15) 0.12767(11) 0.67796(7) 0.0494(6) Uani 1 1 d . . . . .
S14 S 0.37366(14) 0.24582(10) 0.60328(8) 0.0525(6) Uani 1 1 d . . . . .
C137 C 0.7194(4) 0.1377(3) 0.7593(2) 0.0273(16) Uani 1 1 d . . . . .
C153 C 0.7955(4) 0.2098(3) 0.7109(2) 0.0273(16) Uani 1 1 d . . . . .
C29 C 0.2034(4) 0.6490(3) 0.7016(2) 0.0256(15) Uani 1 1 d . . . . .
C56 C -0.2411(4) 0.8481(3) 0.7288(2) 0.0331(17) Uani 1 1 d . . . . .
C158 C 0.7750(4) 0.2072(3) 0.6640(2) 0.0292(16) Uani 1 1 d . . . . .
H158 H 0.7467 0.1770 0.6577 0.035 Uiso 1 1 calc R U . . .
C138 C 0.7885(4) 0.1570(4) 0.7506(2) 0.0332(17) Uani 1 1 d . . . . .
C66 C -0.3107(4) 0.7516(3) 0.8689(2) 0.0305(16) Uani 1 1 d . . . . .
H66 H -0.2978 0.7605 0.8995 0.037 Uiso 1 1 calc R U . . .
C191 C 0.2875(4) 0.3482(3) 0.7984(2) 0.0258(15) Uani 1 1 d . . . . .
C2 C -0.0652(4) 0.6054(3) 0.9391(2) 0.0289(16) Uani 1 1 d . . . . .
C157 C 0.7950(4) 0.2477(3) 0.6264(2) 0.0306(16) Uani 1 1 d . . . . .
H157 H 0.7797 0.2447 0.5948 0.037 Uiso 1 1 calc R U . . .
C110 C 0.5558(4) 0.3907(3) 0.5604(2) 0.0303(16) Uani 1 1 d . . . . .
C67 C -0.2964(4) 0.7911(3) 0.8288(2) 0.0318(17) Uani 1 1 d . . . . .
H67 H -0.2741 0.8265 0.8324 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2752(4) 0.6029(3) 0.7237(2) 0.0279(16) Uani 1 1 d . . . . .
C156 C 0.8362(4) 0.2922(4) 0.6330(3) 0.0305(17) Uani 1 1 d . . . . .
C45 C 0.1197(4) 0.7062(3) 0.6253(2) 0.0240(15) Uani 1 1 d . . . . .
C212 C 0.4451(4) 0.3080(4) 0.8645(2) 0.0315(17) Uani 1 1 d . . . . .
H212 H 0.4474 0.3405 0.8378 0.038 Uiso 1 1 calc R U . . .
C155 C 0.8540(4) 0.2961(4) 0.6806(3) 0.0366(18) Uani 1 1 d . . . . .
H155 H 0.8805 0.3277 0.6868 0.044 Uiso 1 1 calc R U . . .
C195 C 0.1538(4) 0.4306(4) 0.8036(2) 0.0332(17) Uani 1 1 d . . . . .
H195 H 0.1052 0.4618 0.7886 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2904(4) 0.5917(3) 0.7768(2) 0.0262(15) Uani 1 1 d . . . . .
C111 C 0.5519(4) 0.3866(4) 0.5106(2) 0.0303(17) Uani 1 1 d . . . . .
C139 C 0.8581(5) 0.1201(4) 0.7775(3) 0.0412(19) Uani 1 1 d . . . . .
H139 H 0.9045 0.1335 0.7729 0.049 Uiso 1 1 calc R U . . .
C120 C 0.6354(4) 0.4039(4) 0.7115(3) 0.0320(17) Uani 1 1 d . . . . .
H120 H 0.6652 0.3663 0.7343 0.038 Uiso 1 1 calc R U . . .
C64 C -0.3591(5) 0.6879(4) 0.8205(3) 0.0391(19) Uani 1 1 d . . . . .
H64 H -0.3812 0.6524 0.8169 0.047 Uiso 1 1 calc R U . . .
C65 C -0.3434(4) 0.6991(4) 0.8664(3) 0.0344(18) Uani 1 1 d . . . . .
C33 C 0.3364(4) 0.5663(4) 0.6952(3) 0.0345(18) Uani 1 1 d . . . . .
H33 H 0.3846 0.5343 0.7101 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3318(4) 0.5132(4) 0.8498(3) 0.0345(17) Uani 1 1 d . . . . .
H37 H 0.3461 0.4670 0.8658 0.041 Uiso 1 1 calc R U . . .
C46 C 0.1238(4) 0.7564(3) 0.5892(2) 0.0303(16) Uani 1 1 d . . . . .
H46 H 0.1731 0.7649 0.5836 0.036 Uiso 1 1 calc R U . . .
C61 C -0.3086(4) 0.8272(4) 0.7399(2) 0.0356(18) Uani 1 1 d . . . . .
C30 C 0.1954(4) 0.6599(4) 0.6512(2) 0.0301(16) Uani 1 1 d . . . . .
C121 C 0.6337(4) 0.3927(4) 0.6640(2) 0.0317(17) Uani 1 1 d . . . . .
H121 H 0.6607 0.3476 0.6552 0.038 Uiso 1 1 calc R U . . .
C83 C 0.1156(4) 0.8883(4) 0.8919(3) 0.0351(18) Uani 1 1 d . . . . .
C72 C -0.1744(5) 0.9257(4) 0.6803(2) 0.0352(18) Uani 1 1 d . . . . .
C32 C 0.3287(5) 0.5755(4) 0.6457(3) 0.0377(19) Uani 1 1 d . . . . .
H32 H 0.3705 0.5493 0.6269 0.045 Uiso 1 1 calc R U . . .
C119 C 0.5955(4) 0.4680(4) 0.7272(3) 0.0366(18) Uani 1 1 d . . . . .
C197 C 0.2003(4) 0.4062(4) 0.7225(2) 0.0312(16) Uani 1 1 d . . . . .
C199 C 0.1617(4) 0.4848(4) 0.6506(3) 0.0352(18) Uani 1 1 d . . . . .
H199 H 0.1478 0.5313 0.6351 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3122(4) 0.5254(4) 0.8013(2) 0.0316(17) Uani 1 1 d . . . . .
H36 H 0.3139 0.4875 0.7846 0.038 Uiso 1 1 calc R U . . .
C57 C -0.2434(5) 0.9001(4) 0.6915(3) 0.0376(18) Uani 1 1 d . . . . .
C3 C -0.0945(4) 0.5548(4) 0.9245(2) 0.0322(17) Uani 1 1 d . . . . .
C142 C 0.7221(5) 0.0822(4) 0.7948(3) 0.0393(19) Uani 1 1 d . . . . .
C112 C 0.5856(5) 0.4278(4) 0.4799(3) 0.0374(18) Uani 1 1 d . . . . .
H112 H 0.5839 0.4256 0.4464 0.045 Uiso 1 1 calc R U . . .
C209 C 0.4427(5) 0.2128(4) 0.9425(2) 0.0378(19) Uani 1 1 d . . . . .
H209 H 0.4410 0.1792 0.9685 0.045 Uiso 1 1 calc R U . . .
C114 C 0.6225(4) 0.4757(4) 0.5443(3) 0.0374(18) Uani 1 1 d . . . . .
H114 H 0.6467 0.5060 0.5555 0.045 Uiso 1 1 calc R U . . .
C88 C 0.0649(5) 0.9251(4) 0.9256(3) 0.0391(19) Uani 1 1 d . . . . .
C50 C 0.0458(4) 0.6945(4) 0.6317(2) 0.0320(17) Uani 1 1 d . . . . .
H50 H 0.0412 0.6601 0.6565 0.038 Uiso 1 1 calc R U . . .
C47 C 0.0551(5) 0.7958(4) 0.5601(3) 0.0377(19) Uani 1 1 d . . . . .
H47 H 0.0591 0.8313 0.5361 0.045 Uiso 1 1 calc R U . . .
C200 C 0.1636(4) 0.4309(4) 0.6235(2) 0.0324(17) Uani 1 1 d . . . . .
C116 C 0.5932(4) 0.4466(4) 0.6294(2) 0.0312(17) Uani 1 1 d . . . . .
C62 C -0.3138(4) 0.7801(4) 0.7834(3) 0.0327(17) Uani 1 1 d . . . . .
C192 C 0.2966(4) 0.3388(4) 0.8484(2) 0.0314(17) Uani 1 1 d . . . . .
C207 C 0.3724(4) 0.2963(4) 0.8747(2) 0.0295(16) Uani 1 1 d . . . . .
C196 C 0.2157(4) 0.3940(4) 0.7758(2) 0.0327(17) Uani 1 1 d . . . . .
C49 C -0.0194(5) 0.7321(4) 0.6029(2) 0.0344(17) Uani 1 1 d . . . . .
H49 H -0.0684 0.7228 0.6081 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2588(4) 0.6239(4) 0.6239(3) 0.0320(17) Uani 1 1 d . . . . .
H31 H 0.2543 0.6325 0.5899 0.038 Uiso 1 1 calc R U . . .
C1 C -0.0377(4) 0.6515(3) 0.9027(2) 0.0241(15) Uani 1 1 d . . . . .
C7 C -0.0615(4) 0.6122(4) 0.9882(2) 0.0345(18) Uani 1 1 d . . . . .
C198 C 0.1796(4) 0.4713(3) 0.6989(2) 0.0321(17) Uani 1 1 d . . . . .
H198 H 0.1774 0.5089 0.7162 0.039 Uiso 1 1 calc R U . . .
C75 C -0.0481(5) 0.9795(4) 0.6597(2) 0.0346(18) Uani 1 1 d . . . . .
C92 C -0.1662(5) 0.9061(4) 0.9611(3) 0.0358(18) Uani 1 1 d . . . . .
C77 C -0.0992(4) 0.8825(4) 0.6702(2) 0.0351(18) Uani 1 1 d . . . . .
H77 H -0.0895 0.8341 0.6706 0.042 Uiso 1 1 calc R U . . .
C40 C 0.2884(4) 0.6459(4) 0.8018(3) 0.0358(18) Uani 1 1 d . . . . .
H40 H 0.2732 0.6920 0.7856 0.043 Uiso 1 1 calc R U . . .
C48 C -0.0171(5) 0.7843(4) 0.5655(3) 0.0389(19) Uani 1 1 d . . . . .
C18 C -0.0964(4) 0.5419(4) 0.8737(3) 0.0341(17) Uani 1 1 d . . . . .
C22 C -0.1384(4) 0.5784(4) 0.7909(3) 0.0356(18) Uani 1 1 d . . . . .
H22 H -0.1691 0.6140 0.7671 0.043 Uiso 1 1 calc R U . . .
C164 C 0.3771(5) 0.1142(4) 0.5901(3) 0.0389(19) Uani 1 1 d . . . . .
C148 C 0.5831(5) 0.1040(4) 0.8272(2) 0.0356(18) Uani 1 1 d . . . . .
H148 H 0.5818 0.1489 0.8330 0.043 Uiso 1 1 calc R U . . .
C193 C 0.2335(4) 0.3759(4) 0.8747(3) 0.0372(19) Uani 1 1 d . . . . .
H193 H 0.2390 0.3696 0.9087 0.045 Uiso 1 1 calc R U . . .
C117 C 0.5560(4) 0.5116(4) 0.6438(3) 0.0374(18) Uani 1 1 d . . . . .
H117 H 0.5295 0.5497 0.6203 0.045 Uiso 1 1 calc R U . . .
C23 C -0.1373(4) 0.5932(4) 0.8382(3) 0.0341(17) Uani 1 1 d . . . . .
H23 H -0.1650 0.6389 0.8457 0.041 Uiso 1 1 calc R U . . .
C89 C -0.0147(5) 0.9174(4) 0.9374(2) 0.0336(18) Uani 1 1 d . . . . .
C131 C 0.4293(4) 0.3499(4) 0.5054(2) 0.0348(18) Uani 1 1 d . . . . .
H131 H 0.4137 0.3642 0.5360 0.042 Uiso 1 1 calc R U . . .
C141 C 0.7937(5) 0.0449(4) 0.8203(3) 0.0408(19) Uani 1 1 d . . . . .
H141 H 0.7963 0.0066 0.8438 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0523(4) 0.6597(3) 0.9929(2) 0.0334(18) Uani 1 1 d . . . . .
H9 H 0.0746 0.6394 0.9650 0.040 Uiso 1 1 calc R U . . .
C211 C 0.5136(4) 0.2734(4) 0.8925(3) 0.0367(18) Uani 1 1 d . . . . .
H211 H 0.5621 0.2820 0.8838 0.044 Uiso 1 1 calc R U . . .
C143 C 0.6498(4) 0.0613(4) 0.8072(2) 0.0342(17) Uani 1 1 d . . . . .
C38 C 0.3311(4) 0.5673(4) 0.8759(3) 0.0322(17) Uani 1 1 d . . . . .
C128 C 0.4693(5) 0.3068(4) 0.4172(3) 0.046(2) Uani 1 1 d . . . . .
H128 H 0.4842 0.2916 0.3868 0.055 Uiso 1 1 calc R U . . .
C159 C 0.8648(5) 0.3347(4) 0.5911(3) 0.0375(19) Uani 1 1 d . . . . .
C202 C 0.2071(5) 0.3500(4) 0.6971(3) 0.0384(19) Uani 1 1 d . . . . .
H202 H 0.2244 0.3036 0.7129 0.046 Uiso 1 1 calc R U . . .
C129 C 0.3955(6) 0.3107(5) 0.4341(3) 0.051(2) Uani 1 1 d . . . . .
C8 C -0.0221(4) 0.6558(4) 1.0085(2) 0.0323(17) Uani 1 1 d . . . . .
C115 C 0.5893(4) 0.4368(4) 0.5773(2) 0.0319(17) Uani 1 1 d . . . . .
C76 C -0.0369(4) 0.9091(4) 0.6595(2) 0.0336(17) Uani 1 1 d . . . . .
H76 H 0.0143 0.8785 0.6519 0.040 Uiso 1 1 calc R U . . .
C201 C 0.1877(5) 0.3638(4) 0.6478(3) 0.0404(19) Uani 1 1 d . . . . .
H201 H 0.1911 0.3260 0.6305 0.048 Uiso 1 1 calc R U . . .
C4 C -0.1221(5) 0.5139(4) 0.9592(3) 0.043(2) Uani 1 1 d . . . . .
H4 H -0.1424 0.4801 0.9496 0.052 Uiso 1 1 calc R U . . .
C19 C -0.0595(4) 0.4752(4) 0.8622(3) 0.0415(19) Uani 1 1 d . . . . .
H19 H -0.0347 0.4384 0.8869 0.050 Uiso 1 1 calc R U . . .
C194 C 0.1624(5) 0.4220(4) 0.8535(3) 0.0395(19) Uani 1 1 d . . . . .
H194 H 0.1203 0.4473 0.8725 0.047 Uiso 1 1 calc R U . . .
C93 C -0.0974(5) 0.8510(4) 0.9677(3) 0.0392(19) Uani 1 1 d . . . . .
H93 H -0.0993 0.8069 0.9814 0.047 Uiso 1 1 calc R U . . .
C147 C 0.5174(5) 0.0830(4) 0.8392(2) 0.0367(18) Uani 1 1 d . . . . .
H147 H 0.4725 0.1133 0.8537 0.044 Uiso 1 1 calc R U . . .
C122 C 0.5915(5) 0.4764(4) 0.7800(3) 0.0395(19) Uani 1 1 d . . . . .
C183 C 0.6560(5) 0.1236(4) 0.5229(3) 0.043(2) Uani 1 1 d . . . . .
C39 C 0.3084(4) 0.6336(4) 0.8508(3) 0.0346(17) Uani 1 1 d . . . . .
H39 H 0.3063 0.6718 0.8674 0.042 Uiso 1 1 calc R U . . .
C208 C 0.3726(5) 0.2488(4) 0.9137(3) 0.0386(19) Uani 1 1 d . . . . .
H208 H 0.3243 0.2396 0.9216 0.046 Uiso 1 1 calc R U . . .
C102 C 0.3311(4) 0.8180(4) 0.7597(3) 0.0386(19) Uani 1 1 d . . . . .
C68 C -0.3622(5) 0.6581(4) 0.9106(3) 0.0388(19) Uani 1 1 d . . . . .
C161 C 0.8319(5) 0.4117(4) 0.5973(3) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.8521 0.4383 0.5719 0.074 Uiso 1 1 calc R U . . .
H16B H 0.8495 0.4184 0.6286 0.074 Uiso 1 1 calc R U . . .
H16C H 0.7730 0.4278 0.5954 0.074 Uiso 1 1 calc R U . . .
C126 C 0.5045(5) 0.3501(4) 0.4885(2) 0.0345(18) Uani 1 1 d . . . . .
C113 C 0.6210(5) 0.4713(4) 0.4959(3) 0.043(2) Uani 1 1 d . . . . .
H113 H 0.6442 0.4979 0.4740 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0624(6) 0.7230(4) 1.0584(3) 0.056(3) Uani 1 1 d . . . . .
C186 C 0.7359(5) 0.1336(4) 0.5112(3) 0.043(2) Uani 1 1 d . . . . .
C146 C 0.5162(5) 0.0181(4) 0.8303(3) 0.042(2) Uani 1 1 d . . . . .
C41 C 0.3505(5) 0.5538(4) 0.9293(3) 0.0368(18) Uani 1 1 d . . . . .
C109 C 0.5248(4) 0.3464(3) 0.5953(2) 0.0253(15) Uani 1 1 d . . . . .
C70 C -0.3298(5) 0.5790(4) 0.9061(3) 0.044(2) Uani 1 1 d . . . . .
H70A H -0.3550 0.5700 0.8781 0.066 Uiso 1 1 calc R U . . .
H70B H -0.3425 0.5531 0.9351 0.066 Uiso 1 1 calc R U . . .
H70C H -0.2713 0.5640 0.9024 0.066 Uiso 1 1 calc R U . . .
C6 C -0.0901(5) 0.5696(4) 1.0214(3) 0.040(2) Uani 1 1 d . . . . .
H6 H -0.0883 0.5741 1.0545 0.048 Uiso 1 1 calc R U . . .
C154 C 0.8348(4) 0.2562(3) 0.7187(2) 0.0314(17) Uani 1 1 d . . . . .
H154 H 0.8485 0.2603 0.7505 0.038 Uiso 1 1 calc R U . . .
C55 C -0.1659(4) 0.8144(3) 0.7591(2) 0.0308(16) Uani 1 1 d . . . . .
C21 C -0.0967(5) 0.5143(4) 0.7781(3) 0.044(2) Uani 1 1 d . . . . .
C169 C 0.3104(5) 0.0918(4) 0.5997(3) 0.0391(19) Uani 1 1 d . . . . .
C28 C 0.1350(4) 0.6832(3) 0.7317(2) 0.0250(15) Uani 1 1 d . . . . .
C60 C -0.3784(5) 0.8601(4) 0.7100(3) 0.043(2) Uani 1 1 d . . . . .
H60 H -0.4248 0.8470 0.7163 0.051 Uiso 1 1 calc R U . . .
C136 C 0.6438(4) 0.1749(4) 0.7325(2) 0.0337(17) Uani 1 1 d . . . . .
C184 C 0.6396(5) 0.0949(4) 0.5655(3) 0.043(2) Uani 1 1 d . . . . .
H184 H 0.6807 0.0788 0.5897 0.052 Uiso 1 1 calc R U . . .
C203 C 0.1449(5) 0.4464(4) 0.5699(3) 0.0390(19) Uani 1 1 d . . . . .
C82 C 0.0899(4) 0.8423(3) 0.8646(2) 0.0299(16) Uani 1 1 d . . . . .
C140 C 0.8610(5) 0.0643(4) 0.8109(3) 0.045(2) Uani 1 1 d . . . . .
H140 H 0.9101 0.0387 0.8278 0.054 Uiso 1 1 calc R U . . .
C210 C 0.5144(5) 0.2265(4) 0.9329(3) 0.041(2) Uani 1 1 d . . . . .
C95 C -0.2502(5) 0.8979(4) 0.9696(3) 0.044(2) Uani 1 1 d . . . . .
C118 C 0.5562(5) 0.5230(4) 0.6908(3) 0.041(2) Uani 1 1 d . . . . .
H118 H 0.5297 0.5685 0.6992 0.049 Uiso 1 1 calc R U . . .
C165 C 0.4257(5) 0.0959(4) 0.5507(3) 0.043(2) Uani 1 1 d . . . . .
C190 C 0.3567(4) 0.3133(3) 0.7682(2) 0.0309(16) Uani 1 1 d . . . . .
C94 C -0.0234(5) 0.8579(4) 0.9546(3) 0.043(2) Uani 1 1 d . . . . .
H94 H 0.0232 0.8174 0.9584 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0942(5) 0.6921(4) 1.0168(3) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.1447 0.6936 1.0054 0.055 Uiso 1 1 calc R U . . .
C58 C -0.3144(5) 0.9306(4) 0.6629(3) 0.051(2) Uani 1 1 d . . . . .
H58 H -0.3170 0.9656 0.6368 0.061 Uiso 1 1 calc R U . . .
C103 C 0.3594(5) 0.7937(4) 0.8065(3) 0.044(2) Uani 1 1 d . . . . .
H103 H 0.4111 0.7591 0.8118 0.053 Uiso 1 1 calc R U . . .
C145 C 0.5828(5) -0.0252(4) 0.8094(3) 0.048(2) Uani 1 1 d . . . . .
H145 H 0.5836 -0.0699 0.8031 0.058 Uiso 1 1 calc R U . . .
C180 C 0.5027(4) 0.1112(4) 0.5421(3) 0.044(2) Uani 1 1 d . . . . .
C216 C 0.6590(5) 0.1507(5) 0.9337(3) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.7084 0.1310 0.9535 0.082 Uiso 1 1 calc R U . . .
H21B H 0.6673 0.1822 0.9065 0.082 Uiso 1 1 calc R U . . .
H21C H 0.6454 0.1130 0.9218 0.082 Uiso 1 1 calc R U . . .
C24 C -0.0929(5) 0.5016(4) 0.7250(3) 0.046(2) Uani 1 1 d . . . . .
C5 C -0.1207(5) 0.5215(4) 1.0072(3) 0.046(2) Uani 1 1 d . . . . .
H5 H -0.1406 0.4937 1.0303 0.055 Uiso 1 1 calc R U . . .
C63 C -0.3439(4) 0.7259(4) 0.7801(2) 0.0374(18) Uani 1 1 d . . . . .
H63 H -0.3540 0.7153 0.7495 0.045 Uiso 1 1 calc R U . . .
C91 C -0.1597(5) 0.9703(4) 0.9431(3) 0.047(2) Uani 1 1 d . . . . .
H91 H -0.2066 1.0105 0.9385 0.057 Uiso 1 1 calc R U . . .
C20 C -0.0582(5) 0.4613(4) 0.8151(3) 0.0398(19) Uani 1 1 d . . . . .
H20 H -0.0309 0.4154 0.8077 0.048 Uiso 1 1 calc R U . . .
C125 C 0.5555(6) 0.4242(5) 0.8067(3) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.5018 0.4323 0.7933 0.089 Uiso 1 1 calc R U . . .
H12B H 0.5514 0.4303 0.8408 0.089 Uiso 1 1 calc R U . . .
H12C H 0.5902 0.3766 0.8031 0.089 Uiso 1 1 calc R U . . .
C127 C 0.5246(5) 0.3250(4) 0.4441(2) 0.041(2) Uani 1 1 d . . . . .
H127 H 0.5765 0.3202 0.4318 0.049 Uiso 1 1 calc R U . . .
C213 C 0.5901(5) 0.1914(4) 0.9639(3) 0.044(2) Uani 1 1 d . . . . .
C71 C -0.3281(6) 0.6696(5) 0.9570(3) 0.056(2) Uani 1 1 d . . . . .
H71A H -0.2712 0.6646 0.9530 0.084 Uiso 1 1 calc R U . . .
H71B H -0.3334 0.6351 0.9831 0.084 Uiso 1 1 calc R U . . .
H71C H -0.3579 0.7166 0.9646 0.084 Uiso 1 1 calc R U . . .
C163 C 0.3942(4) 0.1603(3) 0.6234(2) 0.0295(16) Uani 1 1 d . . . . .
C27 C -0.0605(6) 0.5545(5) 0.6958(3) 0.058(3) Uani 1 1 d . . . . .
H27A H -0.0511 0.5431 0.6629 0.088 Uiso 1 1 calc R U . . .
H27B H -0.0097 0.5527 0.7104 0.088 Uiso 1 1 calc R U . . .
H27C H -0.0998 0.6014 0.6954 0.088 Uiso 1 1 calc R U . . .
C182 C 0.5933(5) 0.1496(4) 0.4889(3) 0.048(2) Uani 1 1 d . . . . .
H182 H 0.6020 0.1729 0.4590 0.057 Uiso 1 1 calc R U . . .
C162 C 0.8383(6) 0.3243(5) 0.5435(3) 0.052(2) Uani 1 1 d . . . . .
H16D H 0.7794 0.3392 0.5419 0.077 Uiso 1 1 calc R U . . .
H16E H 0.8608 0.2749 0.5392 0.077 Uiso 1 1 calc R U . . .
H16F H 0.8572 0.3520 0.5182 0.077 Uiso 1 1 calc R U . . .
C99 C 0.2385(4) 0.8679(4) 0.8408(3) 0.0393(19) Uani 1 1 d . . . . .
C105 C 0.3774(5) 0.7931(5) 0.7155(3) 0.045(2) Uani 1 1 d . . . . .
C185 C 0.5636(5) 0.0872(4) 0.5762(3) 0.0422(19) Uani 1 1 d . . . . .
H185 H 0.5551 0.0657 0.6068 0.051 Uiso 1 1 calc R U . . .
C51 C -0.0904(5) 0.8233(5) 0.5332(3) 0.049(2) Uani 1 1 d . . . . .
C130 C 0.3765(5) 0.3299(4) 0.4795(2) 0.043(2) Uani 1 1 d . . . . .
H130 H 0.3269 0.3294 0.4930 0.051 Uiso 1 1 calc R U . . .
C13 C -0.0528(5) 0.6880(4) 1.0490(3) 0.046(2) Uani 1 1 d . . . . .
H13 H -0.1036 0.6874 1.0604 0.055 Uiso 1 1 calc R U . . .
C168 C 0.2932(5) 0.0519(4) 0.5672(3) 0.051(2) Uani 1 1 d . . . . .
H168 H 0.2484 0.0364 0.5725 0.061 Uiso 1 1 calc R U . . .
C144 C 0.6482(5) -0.0041(4) 0.7975(3) 0.046(2) Uani 1 1 d . . . . .
H144 H 0.6928 -0.0341 0.7826 0.056 Uiso 1 1 calc R U . . .
C205 C 0.2098(5) 0.4719(5) 0.5452(3) 0.053(2) Uani 1 1 d . . . . .
H20A H 0.2096 0.5144 0.5577 0.079 Uiso 1 1 calc R U . . .
H20B H 0.1988 0.4817 0.5106 0.079 Uiso 1 1 calc R U . . .
H20C H 0.2626 0.4357 0.5517 0.079 Uiso 1 1 calc R U . . .
C189 C 0.7237(5) 0.2113(4) 0.5005(3) 0.054(2) Uani 1 1 d . . . . .
H18A H 0.6899 0.2309 0.4715 0.081 Uiso 1 1 calc R U . . .
H18B H 0.7760 0.2178 0.4956 0.081 Uiso 1 1 calc R U . . .
H18C H 0.6972 0.2351 0.5275 0.081 Uiso 1 1 calc R U . . .
C84 C 0.1905(5) 0.8975(4) 0.8813(3) 0.042(2) Uani 1 1 d . . . . .
C87 C 0.0919(5) 0.9687(5) 0.9499(3) 0.056(2) Uani 1 1 d . . . . .
H87 H 0.0588 0.9932 0.9735 0.067 Uiso 1 1 calc R U . . .
C12 C -0.0111(6) 0.7209(5) 1.0729(3) 0.059(3) Uani 1 1 d . . . . .
H12 H -0.0342 0.7425 1.1001 0.070 Uiso 1 1 calc R U . . .
C73 C -0.1854(5) 0.9955(4) 0.6804(3) 0.044(2) Uani 1 1 d . . . . .
H73 H -0.2369 1.0265 0.6872 0.053 Uiso 1 1 calc R U . . .
C74 C -0.1243(5) 1.0208(4) 0.6709(3) 0.045(2) Uani 1 1 d . . . . .
H74 H -0.1341 1.0690 0.6720 0.054 Uiso 1 1 calc R U . . .
C59 C -0.3805(5) 0.9090(4) 0.6732(3) 0.052(2) Uani 1 1 d . . . . .
H59 H -0.4280 0.9293 0.6537 0.063 Uiso 1 1 calc R U . . .
C170 C 0.2603(5) 0.1114(4) 0.6423(3) 0.046(2) Uani 1 1 d . . . . .
C100 C 0.2107(5) 0.8938(5) 0.7941(3) 0.056(2) Uani 1 1 d . . . . .
H100 H 0.1602 0.9301 0.7889 0.067 Uiso 1 1 calc R U . . .
C173 C 0.1685(5) 0.1470(5) 0.7239(3) 0.056(2) Uani 1 1 d . . . . .
C101 C 0.2549(5) 0.8681(4) 0.7544(3) 0.050(2) Uani 1 1 d . . . . .
H101 H 0.2321 0.8853 0.7231 0.060 Uiso 1 1 calc R U . . .
C69 C -0.4552(5) 0.6808(5) 0.9142(4) 0.066(3) Uani 1 1 d . . . . .
H69A H -0.4774 0.7313 0.9147 0.099 Uiso 1 1 calc R U . . .
H69B H -0.4693 0.6570 0.9437 0.099 Uiso 1 1 calc R U . . .
H69C H -0.4777 0.6684 0.8864 0.099 Uiso 1 1 calc R U . . .
C90 C -0.0837(5) 0.9759(4) 0.9317(3) 0.046(2) Uani 1 1 d . . . . .
H90 H -0.0797 1.0201 0.9199 0.055 Uiso 1 1 calc R U . . .
C188 C 0.7975(5) 0.1031(4) 0.5533(3) 0.055(2) Uani 1 1 d . . . . .
H18D H 0.7802 0.1308 0.5799 0.082 Uiso 1 1 calc R U . . .
H18E H 0.8504 0.1042 0.5428 0.082 Uiso 1 1 calc R U . . .
H18F H 0.8010 0.0548 0.5638 0.082 Uiso 1 1 calc R U . . .
C149 C 0.4450(5) -0.0076(4) 0.8407(3) 0.050(2) Uani 1 1 d . . . . .
C78 C 0.0211(5) 1.0071(4) 0.6505(3) 0.052(2) Uani 1 1 d . . . . .
C132 C 0.3345(6) 0.2947(6) 0.4022(4) 0.074(3) Uani 1 1 d . . . . .
C123 C 0.5400(5) 0.5491(4) 0.7908(3) 0.052(2) Uani 1 1 d . . . . .
H12D H 0.5632 0.5835 0.7755 0.079 Uiso 1 1 calc R U . . .
H12E H 0.5387 0.5503 0.8255 0.079 Uiso 1 1 calc R U . . .
H12F H 0.4852 0.5601 0.7781 0.079 Uiso 1 1 calc R U . . .
C181 C 0.5187(5) 0.1424(4) 0.4974(3) 0.046(2) Uani 1 1 d . . . . .
H181 H 0.4782 0.1587 0.4728 0.056 Uiso 1 1 calc R U . . .
C166 C 0.4039(5) 0.0577(4) 0.5191(3) 0.052(2) Uani 1 1 d . . . . .
H166 H 0.4340 0.0475 0.4909 0.062 Uiso 1 1 calc R U . . .
C174 C 0.1591(5) 0.1929(4) 0.6830(3) 0.050(2) Uani 1 1 d . . . . .
H174 H 0.1204 0.2382 0.6821 0.060 Uiso 1 1 calc R U . . .
C26 C -0.1773(5) 0.5128(5) 0.7067(3) 0.059(3) Uani 1 1 d . . . . .
H26A H -0.2134 0.5586 0.7133 0.088 Uiso 1 1 calc R U . . .
H26B H -0.1966 0.4764 0.7229 0.088 Uiso 1 1 calc R U . . .
H26C H -0.1765 0.5106 0.6720 0.088 Uiso 1 1 calc R U . . .
C187 C 0.7731(5) 0.0961(5) 0.4682(3) 0.062(3) Uani 1 1 d . . . . .
H18G H 0.7799 0.0465 0.4753 0.093 Uiso 1 1 calc R U . . .
H18H H 0.8256 0.1015 0.4618 0.093 Uiso 1 1 calc R U . . .
H18I H 0.7375 0.1164 0.4400 0.093 Uiso 1 1 calc R U . . .
C160 C 0.9580(5) 0.3101(5) 0.5946(3) 0.063(3) Uani 1 1 d . . . . .
H16G H 0.9799 0.2602 0.5918 0.095 Uiso 1 1 calc R U . . .
H16H H 0.9747 0.3188 0.6255 0.095 Uiso 1 1 calc R U . . .
H16I H 0.9781 0.3359 0.5686 0.095 Uiso 1 1 calc R U . . .
C85 C 0.2148(6) 0.9404(5) 0.9067(3) 0.059(3) Uani 1 1 d . . . . .
H85 H 0.2662 0.9450 0.9012 0.071 Uiso 1 1 calc R U . . .
C104 C 0.3150(5) 0.8180(4) 0.8462(3) 0.043(2) Uani 1 1 d . . . . .
H104 H 0.3374 0.8000 0.8775 0.051 Uiso 1 1 calc R U . . .
C98 C -0.2451(5) 0.8242(5) 0.9895(3) 0.064(3) Uani 1 1 d . . . . .
H98A H -0.2185 0.8120 1.0212 0.096 Uiso 1 1 calc R U . . .
H98B H -0.2141 0.7916 0.9678 0.096 Uiso 1 1 calc R U . . .
H98C H -0.2994 0.8215 0.9923 0.096 Uiso 1 1 calc R U . . .
C124 C 0.6773(5) 0.4607(5) 0.8013(3) 0.059(3) Uani 1 1 d . . . . .
H12G H 0.7123 0.4151 0.7938 0.089 Uiso 1 1 calc R U . . .
H12H H 0.6745 0.4605 0.8361 0.089 Uiso 1 1 calc R U . . .
H12I H 0.6991 0.4968 0.7873 0.089 Uiso 1 1 calc R U . . .
C215 C 0.5778(6) 0.1455(5) 1.0065(3) 0.069(3) Uani 1 1 d . . . . .
H21D H 0.5314 0.1716 1.0241 0.103 Uiso 1 1 calc R U . . .
H21E H 0.6260 0.1295 1.0274 0.103 Uiso 1 1 calc R U . . .
H21F H 0.5681 0.1052 0.9960 0.103 Uiso 1 1 calc R U . . .
C204 C 0.0629(6) 0.5031(5) 0.5599(3) 0.068(3) Uani 1 1 d . . . . .
H20D H 0.0223 0.4899 0.5792 0.103 Uiso 1 1 calc R U . . .
H20E H 0.0485 0.5085 0.5258 0.103 Uiso 1 1 calc R U . . .
H20F H 0.0654 0.5473 0.5684 0.103 Uiso 1 1 calc R U . . .
C175 C 0.2031(5) 0.1756(4) 0.6440(3) 0.048(2) Uani 1 1 d . . . . .
H175 H 0.1942 0.2093 0.6164 0.058 Uiso 1 1 calc R U . . .
C25 C -0.0376(5) 0.4294(4) 0.7170(3) 0.065(3) Uani 1 1 d . . . . .
H25A H -0.0602 0.3944 0.7319 0.097 Uiso 1 1 calc R U . . .
H25B H 0.0155 0.4208 0.7314 0.097 Uiso 1 1 calc R U . . .
H25C H -0.0323 0.4264 0.6825 0.097 Uiso 1 1 calc R U . . .
C206 C 0.1458(6) 0.3821(5) 0.5476(3) 0.053(2) Uani 1 1 d . . . . .
H20G H 0.1998 0.3472 0.5512 0.079 Uiso 1 1 calc R U . . .
H20H H 0.1311 0.3952 0.5134 0.079 Uiso 1 1 calc R U . . .
H20I H 0.1071 0.3625 0.5638 0.079 Uiso 1 1 calc R U . . .
C214 C 0.6139(6) 0.2517(5) 0.9820(3) 0.065(3) Uani 1 1 d . . . . .
H21G H 0.5675 0.2827 0.9971 0.098 Uiso 1 1 calc R U . . .
H21H H 0.6303 0.2781 0.9547 0.098 Uiso 1 1 calc R U . . .
H21I H 0.6586 0.2316 1.0054 0.098 Uiso 1 1 calc R U . . .
C171 C 0.2688(5) 0.0623(5) 0.6811(3) 0.068(3) Uani 1 1 d . . . . .
H171 H 0.3051 0.0162 0.6805 0.081 Uiso 1 1 calc R U . . .
C172 C 0.2246(5) 0.0802(5) 0.7212(4) 0.075(3) Uani 1 1 d . . . . .
H172 H 0.2322 0.0458 0.7483 0.090 Uiso 1 1 calc R U . . .
C167 C 0.3395(5) 0.0345(4) 0.5278(3) 0.054(2) Uani 1 1 d . . . . .
H167 H 0.3271 0.0066 0.5067 0.065 Uiso 1 1 calc R U . . .
C107 C 0.3259(6) 0.7724(5) 0.6821(3) 0.068(3) Uani 1 1 d . . . . .
H10A H 0.2732 0.8091 0.6773 0.102 Uiso 1 1 calc R U . . .
H10B H 0.3189 0.7287 0.6961 0.102 Uiso 1 1 calc R U . . .
H10C H 0.3523 0.7661 0.6512 0.102 Uiso 1 1 calc R U . . .
C108 C 0.4514(6) 0.7292(5) 0.7290(3) 0.079(3) Uani 1 1 d . . . . .
H10D H 0.4775 0.7119 0.6998 0.119 Uiso 1 1 calc R U . . .
H10E H 0.4351 0.6927 0.7478 0.119 Uiso 1 1 calc R U . . .
H10F H 0.4891 0.7418 0.7480 0.119 Uiso 1 1 calc R U . . .
C96 C -0.2959(6) 0.9156(5) 0.9212(3) 0.072(3) Uani 1 1 d . . . . .
H96A H -0.2617 0.8892 0.8974 0.109 Uiso 1 1 calc R U . . .
H96B H -0.3102 0.9656 0.9105 0.109 Uiso 1 1 calc R U . . .
H96C H -0.3451 0.9034 0.9247 0.109 Uiso 1 1 calc R U . . .
C86 C 0.1648(6) 0.9773(6) 0.9407(3) 0.072(3) Uani 1 1 d . . . . .
H86 H 0.1813 1.0082 0.9572 0.087 Uiso 1 1 calc R U . . .
C150 C 0.4729(6) -0.0749(5) 0.8747(4) 0.088(4) Uani 1 1 d . . . . .
H15A H 0.4266 -0.0894 0.8841 0.132 Uiso 1 1 calc R U . . .
H15B H 0.4981 -0.0675 0.9034 0.132 Uiso 1 1 calc R U . . .
H15C H 0.5120 -0.1113 0.8588 0.132 Uiso 1 1 calc R U . . .
C106 C 0.4019(6) 0.8519(5) 0.6888(3) 0.065(3) Uani 1 1 d . . . . .
H10G H 0.3542 0.8881 0.6736 0.097 Uiso 1 1 calc R U . . .
H10H H 0.4406 0.8336 0.6642 0.097 Uiso 1 1 calc R U . . .
H10I H 0.4266 0.8719 0.7115 0.097 Uiso 1 1 calc R U . . .
C97 C -0.2982(6) 0.9461(6) 1.0040(4) 0.098(4) Uani 1 1 d . . . . .
H97A H -0.3515 0.9413 1.0075 0.147 Uiso 1 1 calc R U . . .
H97B H -0.3040 0.9943 0.9915 0.147 Uiso 1 1 calc R U . . .
H97C H -0.2702 0.9339 1.0353 0.147 Uiso 1 1 calc R U . . .
C134 C 0.2440(6) 0.3494(6) 0.4103(4) 0.107(4) Uani 1 1 d . . . . .
H13A H 0.2459 0.3969 0.4078 0.160 Uiso 1 1 calc R U . . .
H13B H 0.2256 0.3369 0.4421 0.160 Uiso 1 1 calc R U . . .
H13C H 0.2068 0.3470 0.3857 0.160 Uiso 1 1 calc R U . . .
C53 C -0.0732(8) 0.8651(9) 0.4917(4) 0.175(9) Uani 1 1 d . . . . .
H53A H -0.1224 0.8881 0.4721 0.263 Uiso 1 1 calc R U . . .
H53B H -0.0321 0.8350 0.4726 0.263 Uiso 1 1 calc R U . . .
H53C H -0.0535 0.9003 0.5022 0.263 Uiso 1 1 calc R U . . .
C79 C -0.0053(6) 1.0854(5) 0.6419(4) 0.095(4) Uani 1 1 d . . . . .
H79A H 0.0415 1.1000 0.6343 0.143 Uiso 1 1 calc R U . . .
H79B H -0.0304 1.1047 0.6708 0.143 Uiso 1 1 calc R U . . .
H79C H -0.0443 1.1025 0.6150 0.143 Uiso 1 1 calc R U . . .
C54 C -0.1624(7) 0.8574(7) 0.5596(4) 0.127(6) Uani 1 1 d . . . . .
H54A H -0.1499 0.8871 0.5808 0.191 Uiso 1 1 calc R U . . .
H54B H -0.1798 0.8219 0.5788 0.191 Uiso 1 1 calc R U . . .
H54C H -0.2056 0.8860 0.5369 0.191 Uiso 1 1 calc R U . . .
C44 C 0.2829(8) 0.5339(8) 0.9544(4) 0.046(4) Uani 0.648(14) 1 d . . P A 1
H44A H 0.2756 0.4950 0.9403 0.069 Uiso 0.648(14) 1 calc R U P A 1
H44B H 0.2330 0.5739 0.9504 0.069 Uiso 0.648(14) 1 calc R U P A 1
H44C H 0.2967 0.5198 0.9886 0.069 Uiso 0.648(14) 1 calc R U P A 1
C151 C 0.4112(6) -0.0196(6) 0.7958(4) 0.090(4) Uani 1 1 d . . . . .
H15D H 0.3912 0.0244 0.7745 0.135 Uiso 1 1 calc R U . . .
H15E H 0.3669 -0.0375 0.8036 0.135 Uiso 1 1 calc R U . . .
H15F H 0.4533 -0.0536 0.7798 0.135 Uiso 1 1 calc R U . . .
C133 C 0.3487(6) 0.3034(6) 0.3513(3) 0.082(3) Uani 1 1 d . . . . .
H13D H 0.4005 0.2693 0.3443 0.123 Uiso 1 1 calc R U . . .
H13E H 0.3497 0.3506 0.3415 0.123 Uiso 1 1 calc R U . . .
H13F H 0.3055 0.2961 0.3336 0.123 Uiso 1 1 calc R U . . .
C52 C -0.1139(7) 0.7667(7) 0.5095(4) 0.116(5) Uani 1 1 d . . . . .
H52A H -0.1326 0.7379 0.5342 0.175 Uiso 1 1 calc R U . . .
H52B H -0.0667 0.7371 0.4941 0.175 Uiso 1 1 calc R U . . .
H52C H -0.1569 0.7899 0.4854 0.175 Uiso 1 1 calc R U . . .
C43 C 0.3500(9) 0.6238(7) 0.9498(4) 0.050(4) Uani 0.648(14) 1 d . . P A 1
H43A H 0.3580 0.6147 0.9847 0.075 Uiso 0.648(14) 1 calc R U P A 1
H43B H 0.2982 0.6606 0.9417 0.075 Uiso 0.648(14) 1 calc R U P A 1
H43C H 0.3934 0.6387 0.9353 0.075 Uiso 0.648(14) 1 calc R U P A 1
C135 C 0.3321(9) 0.2239(6) 0.4178(5) 0.127(6) Uani 1 1 d . . . . .
H13G H 0.2931 0.2146 0.3977 0.191 Uiso 1 1 calc R U . . .
H13H H 0.3162 0.2206 0.4514 0.191 Uiso 1 1 calc R U . . .
H13I H 0.3856 0.1896 0.4147 0.191 Uiso 1 1 calc R U . . .
C42 C 0.4301(9) 0.5001(9) 0.9392(5) 0.068(6) Uani 0.648(14) 1 d . . P A 1
H42A H 0.4299 0.4564 0.9287 0.101 Uiso 0.648(14) 1 calc R U P A 1
H42B H 0.4424 0.4927 0.9737 0.101 Uiso 0.648(14) 1 calc R U P A 1
H42C H 0.4711 0.5155 0.9219 0.101 Uiso 0.648(14) 1 calc R U P A 1
C152 C 0.3780(7) 0.0467(7) 0.8660(5) 0.117(5) Uani 1 1 d . . . . .
H15G H 0.3560 0.0898 0.8440 0.175 Uiso 1 1 calc R U . . .
H15H H 0.4008 0.0566 0.8946 0.175 Uiso 1 1 calc R U . . .
H15I H 0.3349 0.0278 0.8754 0.175 Uiso 1 1 calc R U . . .
C81 C 0.0706(9) 0.9917(8) 0.6941(6) 0.165(7) Uani 1 1 d . U . . .
H81A H 0.1233 0.9575 0.6891 0.247 Uiso 1 1 calc R U . . .
H81B H 0.0441 0.9727 0.7206 0.247 Uiso 1 1 calc R U . . .
H81C H 0.0776 1.0346 0.7019 0.247 Uiso 1 1 calc R U . . .
C80 C 0.0678(10) 0.9795(9) 0.6110(6) 0.197(8) Uani 1 1 d . U . . .
H80A H 0.1022 1.0073 0.6006 0.295 Uiso 1 1 calc R U . . .
H80B H 0.0318 0.9812 0.5844 0.295 Uiso 1 1 calc R U . . .
H80C H 0.1015 0.9311 0.6208 0.295 Uiso 1 1 calc R U . . .
C176 C 0.1200(6) 0.1669(6) 0.7693(4) 0.071(3) Uani 1 1 d . . . . .
C42' C 0.4184(16) 0.5771(12) 0.9385(8) 0.054(8) Uani 0.352(14) 1 d . . P A 2
H42D H 0.4009 0.6281 0.9328 0.081 Uiso 0.352(14) 1 calc R U P A 2
H42E H 0.4622 0.5574 0.9169 0.081 Uiso 0.352(14) 1 calc R U P A 2
H42F H 0.4373 0.5613 0.9718 0.081 Uiso 0.352(14) 1 calc R U P A 2
C44' C 0.3797(18) 0.4723(12) 0.9505(8) 0.052(8) Uani 0.352(14) 1 d . . P A 2
H44D H 0.4240 0.4461 0.9314 0.079 Uiso 0.352(14) 1 calc R U P A 2
H44E H 0.3348 0.4546 0.9490 0.079 Uiso 0.352(14) 1 calc R U P A 2
H44F H 0.3981 0.4666 0.9839 0.079 Uiso 0.352(14) 1 calc R U P A 2
C43' C 0.2807(16) 0.5883(16) 0.9571(9) 0.064(9) Uani 0.352(14) 1 d . . P A 2
H43D H 0.2898 0.5678 0.9908 0.096 Uiso 0.352(14) 1 calc R U P A 2
H43E H 0.2326 0.5820 0.9444 0.096 Uiso 0.352(14) 1 calc R U P A 2
H43F H 0.2731 0.6381 0.9547 0.096 Uiso 0.352(14) 1 calc R U P A 2
C177 C 0.0423(8) 0.2210(10) 0.7571(5) 0.234(13) Uani 1 1 d . . . . .
H17A H 0.0000 0.1998 0.7585 0.351 Uiso 1 1 calc R U . . .
H17B H 0.0437 0.2443 0.7247 0.351 Uiso 1 1 calc R U . . .
H17C H 0.0311 0.2552 0.7800 0.351 Uiso 1 1 calc R U . . .
C14 C 0.1117(8) 0.7567(6) 1.0843(4) 0.090(3) Uani 1 1 d . U . . .
C178 C 0.1630(9) 0.1994(10) 0.7993(5) 0.178(9) Uani 1 1 d . . . . .
H17D H 0.2195 0.1871 0.7901 0.268 Uiso 1 1 calc R U . . .
H17E H 0.1603 0.1822 0.8332 0.268 Uiso 1 1 calc R U . . .
H17F H 0.1375 0.2502 0.7944 0.268 Uiso 1 1 calc R U . . .
C179 C 0.1074(11) 0.1070(8) 0.8001(5) 0.195(10) Uani 1 1 d . . . . .
H17G H 0.0853 0.1219 0.8308 0.292 Uiso 1 1 calc R U . . .
H17H H 0.1590 0.0691 0.8060 0.292 Uiso 1 1 calc R U . . .
H17I H 0.0698 0.0907 0.7840 0.292 Uiso 1 1 calc R U . . .
C16 C 0.1312(11) 0.7186(9) 1.1346(5) 0.173(6) Uani 1 1 d . U . . .
H16J H 0.1777 0.6760 1.1339 0.260 Uiso 1 1 calc R U . . .
H16K H 0.0848 0.7063 1.1470 0.260 Uiso 1 1 calc R U . . .
H16L H 0.1436 0.7487 1.1554 0.260 Uiso 1 1 calc R U . . .
C15 C 0.0519(10) 0.8257(8) 1.0990(6) 0.178(6) Uani 1 1 d . U . . .
H15J H 0.0075 0.8161 1.1165 0.266 Uiso 1 1 calc R U . . .
H15K H 0.0800 0.8459 1.1196 0.266 Uiso 1 1 calc R U . . .
H15L H 0.0307 0.8586 1.0702 0.266 Uiso 1 1 calc R U . . .
C17 C 0.1689(11) 0.7710(10) 1.0617(6) 0.180(6) Uani 1 1 d . U . . .
H17J H 0.1871 0.8019 1.0790 0.270 Uiso 1 1 calc R U . . .
H17K H 0.1497 0.7943 1.0294 0.270 Uiso 1 1 calc R U . . .
H17L H 0.2138 0.7278 1.0592 0.270 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 S3 2.8110(16) . ?
U1 S7 2.8193(18) . ?
U1 S5 2.8250(18) . ?
U1 S8 2.8310(18) . ?
U1 S6 2.8385(18) . ?
U1 S1 2.8406(16) . ?
U1 S4 2.8449(17) . ?
U1 S2 2.8553(17) . ?
U2 S15 2.7999(16) . ?
U2 S12 2.8026(18) . ?
U2 S11 2.8155(17) . ?
U2 S14 2.830(2) . ?
U2 S10 2.8426(16) . ?
U2 S16 2.8449(17) . ?
U2 S9 2.8463(17) . ?
U2 S13 2.8512(19) . ?
S1 C1 1.671(6) . ?
S11 C136 1.693(7) . ?
S2 C1 1.693(6) . ?
S10 C109 1.682(6) . ?
S9 C109 1.700(7) . ?
S3 C28 1.674(7) . ?
S5 C55 1.671(7) . ?
S4 C28 1.698(6) . ?
S15 C190 1.685(7) . ?
S12 C136 1.688(7) . ?
S6 C55 1.694(7) . ?
S16 C190 1.682(7) . ?
S8 C82 1.677(7) . ?
S7 C82 1.701(7) . ?
S13 C163 1.642(7) . ?
S14 C163 1.693(7) . ?
C137 C142 1.407(9) . ?
C137 C138 1.413(10) . ?
C137 C136 1.463(10) . ?
C153 C158 1.388(9) . ?
C153 C154 1.392(9) . ?
C153 C138 1.488(9) . ?
C29 C34 1.403(9) . ?
C29 C30 1.408(9) . ?
C29 C28 1.485(9) . ?
C56 C57 1.391(10) . ?
C56 C61 1.411(10) . ?
C56 C55 1.501(10) . ?
C158 C157 1.376(9) . ?
C158 H158 0.9500 . ?
C138 C139 1.389(10) . ?
C66 C67 1.375(9) . ?
C66 C65 1.391(10) . ?
C66 H66 0.9500 . ?
C191 C192 1.401(9) . ?
C191 C196 1.406(10) . ?
C191 C190 1.500(9) . ?
C2 C7 1.410(9) . ?
C2 C3 1.411(10) . ?
C2 C1 1.490(9) . ?
C157 C156 1.376(9) . ?
C157 H157 0.9500 . ?
C110 C115 1.402(10) . ?
C110 C111 1.417(9) . ?
C110 C109 1.476(9) . ?
C67 C62 1.383(9) . ?
C67 H67 0.9500 . ?
C34 C33 1.396(9) . ?
C34 C35 1.497(9) . ?
C156 C155 1.401(10) . ?
C156 C159 1.554(10) . ?
C45 C46 1.373(9) . ?
C45 C50 1.407(10) . ?
C45 C30 1.496(9) . ?
C212 C211 1.381(10) . ?
C212 C207 1.401(10) . ?
C212 H212 0.9500 . ?
C155 C154 1.373(10) . ?
C155 H155 0.9500 . ?
C195 C196 1.391(9) . ?
C195 C194 1.395(10) . ?
C195 H195 0.9500 . ?
C35 C40 1.378(9) . ?
C35 C36 1.379(9) . ?
C111 C112 1.396(10) . ?
C111 C126 1.485(10) . ?
C139 C140 1.373(10) . ?
C139 H139 0.9500 . ?
C120 C121 1.386(9) . ?
C120 C119 1.389(9) . ?
C120 H120 0.9500 . ?
C64 C63 1.369(10) . ?
C64 C65 1.389(10) . ?
C64 H64 0.9500 . ?
C65 C68 1.507(10) . ?
C33 C32 1.383(10) . ?
C33 H33 0.9500 . ?
C37 C36 1.386(9) . ?
C37 C38 1.401(10) . ?
C37 H37 0.9500 . ?
C46 C47 1.417(10) . ?
C46 H46 0.9500 . ?
C61 C60 1.423(10) . ?
C61 C62 1.483(10) . ?
C30 C31 1.394(9) . ?
C121 C116 1.383(9) . ?
C121 H121 0.9500 . ?
C83 C88 1.401(10) . ?
C83 C84 1.418(11) . ?
C83 C82 1.473(10) . ?
C72 C77 1.374(10) . ?
C72 C73 1.381(10) . ?
C72 C57 1.493(10) . ?
C32 C31 1.394(10) . ?
C32 H32 0.9500 . ?
C119 C118 1.420(10) . ?
C119 C122 1.514(10) . ?
C197 C198 1.349(9) . ?
C197 C202 1.402(10) . ?
C197 C196 1.504(9) . ?
C199 C198 1.374(9) . ?
C199 C200 1.410(10) . ?
C199 H199 0.9500 . ?
C36 H36 0.9500 . ?
C57 C58 1.413(11) . ?
C3 C4 1.395(10) . ?
C3 C18 1.490(10) . ?
C142 C141 1.396(10) . ?
C142 C143 1.500(10) . ?
C112 C113 1.369(11) . ?
C112 H112 0.9500 . ?
C209 C210 1.399(11) . ?
C209 C208 1.417(10) . ?
C209 H209 0.9500 . ?
C114 C113 1.375(10) . ?
C114 C115 1.396(10) . ?
C114 H114 0.9500 . ?
C88 C87 1.394(10) . ?
C88 C89 1.491(10) . ?
C50 C49 1.366(10) . ?
C50 H50 0.9500 . ?
C47 C48 1.373(11) . ?
C47 H47 0.9500 . ?
C200 C201 1.388(10) . ?
C200 C203 1.523(10) . ?
C116 C117 1.385(9) . ?
C116 C115 1.508(9) . ?
C62 C63 1.395(10) . ?
C192 C193 1.380(9) . ?
C192 C207 1.481(10) . ?
C207 C208 1.372(9) . ?
C49 C48 1.416(10) . ?
C49 H49 0.9500 . ?
C31 H31 0.9500 . ?
C7 C6 1.400(10) . ?
C7 C8 1.473(11) . ?
C198 H198 0.9500 . ?
C75 C74 1.382(10) . ?
C75 C76 1.392(10) . ?
C75 C78 1.513(11) . ?
C92 C93 1.350(10) . ?
C92 C91 1.393(10) . ?
C92 C95 1.558(10) . ?
C77 C76 1.394(10) . ?
C77 H77 0.9500 . ?
C40 C39 1.402(10) . ?
C40 H40 0.9500 . ?
C48 C51 1.520(11) . ?
C18 C23 1.372(10) . ?
C18 C19 1.380(10) . ?
C22 C21 1.364(10) . ?
C22 C23 1.403(10) . ?
C22 H22 0.9500 . ?
C164 C165 1.397(11) . ?
C164 C169 1.409(10) . ?
C164 C163 1.512(10) . ?
C148 C143 1.369(9) . ?
C148 C147 1.388(10) . ?
C148 H148 0.9500 . ?
C193 C194 1.386(10) . ?
C193 H193 0.9500 . ?
C117 C118 1.372(10) . ?
C117 H117 0.9500 . ?
C23 H23 0.9500 . ?
C89 C94 1.314(10) . ?
C89 C90 1.390(10) . ?
C131 C130 1.388(10) . ?
C131 C126 1.401(10) . ?
C131 H131 0.9500 . ?
C141 C140 1.385(11) . ?
C141 H141 0.9500 . ?
C9 C10 1.379(10) . ?
C9 C8 1.400(10) . ?
C9 H9 0.9500 . ?
C211 C210 1.393(10) . ?
C211 H211 0.9500 . ?
C143 C144 1.411(10) . ?
C38 C39 1.384(10) . ?
C38 C41 1.519(10) . ?
C128 C129 1.357(11) . ?
C128 C127 1.417(11) . ?
C128 H128 0.9500 . ?
C159 C162 1.489(10) . ?
C159 C161 1.520(10) . ?
C159 C160 1.551(11) . ?
C202 C201 1.406(10) . ?
C202 H202 0.9500 . ?
C129 C130 1.386(10) . ?
C129 C132 1.555(12) . ?
C8 C13 1.396(9) . ?
C76 H76 0.9500 . ?
C201 H201 0.9500 . ?
C4 C5 1.380(11) . ?
C4 H4 0.9500 . ?
C19 C20 1.389(10) . ?
C19 H19 0.9500 . ?
C194 H194 0.9500 . ?
C93 C94 1.397(10) . ?
C93 H93 0.9500 . ?
C147 C146 1.392(10) . ?
C147 H147 0.9500 . ?
C122 C123 1.529(10) . ?
C122 C125 1.534(11) . ?
C122 C124 1.554(11) . ?
C183 C184 1.335(10) . ?
C183 C182 1.395(11) . ?
C183 C186 1.517(11) . ?
C39 H39 0.9500 . ?
C208 H208 0.9500 . ?
C102 C103 1.389(10) . ?
C102 C101 1.390(10) . ?
C102 C105 1.520(11) . ?
C68 C71 1.524(10) . ?
C68 C70 1.551(11) . ?
C68 C69 1.555(11) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C126 C127 1.403(9) . ?
C113 H113 0.9500 . ?
C11 C12 1.363(13) . ?
C11 C10 1.415(11) . ?
C11 C14 1.525(12) . ?
C186 C189 1.527(11) . ?
C186 C187 1.533(10) . ?
C186 C188 1.544(11) . ?
C146 C145 1.385(10) . ?
C146 C149 1.528(11) . ?
C41 C43' 1.46(3) . ?
C41 C42' 1.47(3) . ?
C41 C42 1.473(16) . ?
C41 C44 1.518(15) . ?
C41 C43 1.610(15) . ?
C41 C44' 1.61(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C6 C5 1.373(11) . ?
C6 H6 0.9500 . ?
C154 H154 0.9500 . ?
C21 C20 1.407(11) . ?
C21 C24 1.544(11) . ?
C169 C168 1.401(11) . ?
C169 C170 1.489(11) . ?
C60 C59 1.342(10) . ?
C60 H60 0.9500 . ?
C184 C185 1.424(10) . ?
C184 H184 0.9500 . ?
C203 C206 1.526(11) . ?
C203 C204 1.527(12) . ?
C203 C205 1.531(11) . ?
C140 H140 0.9500 . ?
C210 C213 1.519(11) . ?
C95 C97 1.507(11) . ?
C95 C98 1.520(11) . ?
C95 C96 1.537(11) . ?
C118 H118 0.9500 . ?
C165 C166 1.394(10) . ?
C165 C180 1.502(11) . ?
C94 H94 0.9500 . ?
C10 H10 0.9500 . ?
C58 C59 1.395(12) . ?
C58 H58 0.9500 . ?
C103 C104 1.397(11) . ?
C103 H103 0.9500 . ?
C145 C144 1.384(11) . ?
C145 H145 0.9500 . ?
C180 C185 1.375(10) . ?
C180 C181 1.406(11) . ?
C216 C213 1.535(11) . ?
C216 H21A 0.9800 . ?
C216 H21B 0.9800 . ?
C216 H21C 0.9800 . ?
C24 C25 1.518(11) . ?
C24 C26 1.519(11) . ?
C24 C27 1.535(12) . ?
C5 H5 0.9500 . ?
C63 H63 0.9500 . ?
C91 C90 1.411(11) . ?
C91 H91 0.9500 . ?
C20 H20 0.9500 . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C127 H127 0.9500 . ?
C213 C215 1.487(12) . ?
C213 C214 1.574(12) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C182 C181 1.385(10) . ?
C182 H182 0.9500 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C99 C100 1.387(10) . ?
C99 C104 1.393(11) . ?
C99 C84 1.475(10) . ?
C105 C107 1.509(12) . ?
C105 C106 1.522(11) . ?
C105 C108 1.523(11) . ?
C185 H185 0.9500 . ?
C51 C53 1.450(14) . ?
C51 C54 1.468(13) . ?
C51 C52 1.579(14) . ?
C130 H130 0.9500 . ?
C13 C12 1.385(12) . ?
C13 H13 0.9500 . ?
C168 C167 1.373(12) . ?
C168 H168 0.9500 . ?
C144 H144 0.9500 . ?
C205 H20A 0.9800 . ?
C205 H20B 0.9800 . ?
C205 H20C 0.9800 . ?
C189 H18A 0.9800 . ?
C189 H18B 0.9800 . ?
C189 H18C 0.9800 . ?
C84 C85 1.374(11) . ?
C87 C86 1.372(12) . ?
C87 H87 0.9500 . ?
C12 H12 0.9500 . ?
C73 C74 1.354(11) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C59 H59 0.9500 . ?
C170 C171 1.365(11) . ?
C170 C175 1.370(11) . ?
C100 C101 1.404(10) . ?
C100 H100 0.9500 . ?
C173 C174 1.367(11) . ?
C173 C172 1.408(12) . ?
C173 C176 1.541(12) . ?
C101 H101 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C90 H90 0.9500 . ?
C188 H18D 0.9800 . ?
C188 H18E 0.9800 . ?
C188 H18F 0.9800 . ?
C149 C151 1.488(13) . ?
C149 C150 1.517(12) . ?
C149 C152 1.559(13) . ?
C78 C80 1.430(15) . ?
C78 C81 1.458(15) . ?
C78 C79 1.505(12) . ?
C132 C133 1.448(13) . ?
C132 C135 1.479(14) . ?
C132 C134 1.645(13) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C181 H181 0.9500 . ?
C166 C167 1.378(11) . ?
C166 H166 0.9500 . ?
C174 C175 1.347(11) . ?
C174 H174 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C187 H18G 0.9800 . ?
C187 H18H 0.9800 . ?
C187 H18I 0.9800 . ?
C160 H16G 0.9800 . ?
C160 H16H 0.9800 . ?
C160 H16I 0.9800 . ?
C85 C86 1.402(12) . ?
C85 H85 0.9500 . ?
C104 H104 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C175 H175 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C171 C172 1.375(12) . ?
C171 H171 0.9500 . ?
C172 H172 0.9500 . ?
C167 H167 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C86 H86 0.9500 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C176 C177 1.461(15) . ?
C176 C179 1.492(15) . ?
C176 C178 1.497(17) . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C177 H17A 0.9800 . ?
C177 H17B 0.9800 . ?
C177 H17C 0.9800 . ?
C14 C17 1.280(17) . ?
C14 C16 1.514(17) . ?
C14 C15 1.554(17) . ?
C178 H17D 0.9800 . ?
C178 H17E 0.9800 . ?
C178 H17F 0.9800 . ?
C179 H17G 0.9800 . ?
C179 H17H 0.9800 . ?
C179 H17I 0.9800 . ?
C16 H16J 0.9800 . ?
C16 H16K 0.9800 . ?
C16 H16L 0.9800 . ?
C15 H15J 0.9800 . ?
C15 H15K 0.9800 . ?
C15 H15L 0.9800 . ?
C17 H17J 0.9800 . ?
C17 H17K 0.9800 . ?
C17 H17L 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
S3 U1 S7 136.17(6) . . ?
S3 U1 S5 134.24(5) . . ?
S7 U1 S5 64.67(6) . . ?
S3 U1 S8 103.26(5) . . ?
S7 U1 S8 62.45(5) . . ?
S5 U1 S8 120.36(5) . . ?
S3 U1 S6 75.15(5) . . ?
S7 U1 S6 121.43(5) . . ?
S5 U1 S6 62.24(5) . . ?
S8 U1 S6 175.78(5) . . ?
S3 U1 S1 122.01(5) . . ?
S7 U1 S1 100.32(5) . . ?
S5 U1 S1 73.62(5) . . ?
S8 U1 S1 90.52(6) . . ?
S6 U1 S1 87.12(5) . . ?
S3 U1 S4 62.28(5) . . ?
S7 U1 S4 75.92(5) . . ?
S5 U1 S4 102.08(5) . . ?
S8 U1 S4 90.15(6) . . ?
S6 U1 S4 92.49(5) . . ?
S1 U1 S4 175.32(5) . . ?
S3 U1 S2 66.12(5) . . ?
S7 U1 S2 137.87(5) . . ?
S5 U1 S2 131.88(5) . . ?
S8 U1 S2 78.97(5) . . ?
S6 U1 S2 96.83(5) . . ?
S1 U1 S2 61.84(5) . . ?
S4 U1 S2 122.82(5) . . ?
S15 U2 S12 133.92(5) . . ?
S15 U2 S11 74.54(5) . . ?
S12 U2 S11 62.97(5) . . ?
S15 U2 S14 114.15(6) . . ?
S12 U2 S14 111.55(6) . . ?
S11 U2 S14 163.35(6) . . ?
S15 U2 S10 121.08(5) . . ?
S12 U2 S10 72.94(5) . . ?
S11 U2 S10 84.12(5) . . ?
S14 U2 S10 79.23(6) . . ?
S15 U2 S16 62.53(5) . . ?
S12 U2 S16 97.06(5) . . ?
S11 U2 S16 87.19(5) . . ?
S14 U2 S16 109.36(7) . . ?
S10 U2 S16 168.98(5) . . ?
S15 U2 S9 65.81(5) . . ?
S12 U2 S9 131.52(5) . . ?
S11 U2 S9 94.46(5) . . ?
S14 U2 S9 77.57(6) . . ?
S10 U2 S9 61.92(5) . . ?
S16 U2 S9 125.73(5) . . ?
S15 U2 S13 130.46(6) . . ?
S12 U2 S13 69.06(6) . . ?
S11 U2 S13 124.67(6) . . ?
S14 U2 S13 61.65(6) . . ?
S10 U2 S13 106.99(6) . . ?
S16 U2 S13 72.64(6) . . ?
S9 U2 S13 139.21(6) . . ?
C1 S1 U1 88.8(2) . . ?
C136 S11 U2 87.9(3) . . ?
C1 S2 U1 87.9(2) . . ?
C109 S10 U2 89.2(2) . . ?
C109 S9 U2 88.7(2) . . ?
C28 S3 U1 88.9(2) . . ?
C55 S5 U1 88.7(2) . . ?
C28 S4 U1 87.4(2) . . ?
C190 S15 U2 87.7(2) . . ?
C136 S12 U2 88.5(3) . . ?
C55 S6 U1 87.8(3) . . ?
C190 S16 U2 86.2(2) . . ?
C82 S8 U1 88.2(3) . . ?
C82 S7 U1 88.1(2) . . ?
C163 S13 U2 87.2(2) . . ?
C163 S14 U2 87.0(2) . . ?
C142 C137 C138 119.8(7) . . ?
C142 C137 C136 118.8(6) . . ?
C138 C137 C136 121.4(6) . . ?
C158 C153 C154 117.7(6) . . ?
C158 C153 C138 121.2(6) . . ?
C154 C153 C138 120.4(6) . . ?
C34 C29 C30 119.9(6) . . ?
C34 C29 C28 119.4(6) . . ?
C30 C29 C28 120.6(6) . . ?
C57 C56 C61 121.8(7) . . ?
C57 C56 C55 119.5(7) . . ?
C61 C56 C55 118.7(6) . . ?
C157 C158 C153 121.0(6) . . ?
C157 C158 H158 119.5 . . ?
C153 C158 H158 119.5 . . ?
C139 C138 C137 118.6(7) . . ?
C139 C138 C153 116.5(7) . . ?
C137 C138 C153 124.7(6) . . ?
C67 C66 C65 122.6(7) . . ?
C67 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
C192 C191 C196 120.7(6) . . ?
C192 C191 C190 120.1(6) . . ?
C196 C191 C190 119.1(6) . . ?
C7 C2 C3 119.8(6) . . ?
C7 C2 C1 120.0(6) . . ?
C3 C2 C1 120.2(6) . . ?
C156 C157 C158 122.5(7) . . ?
C156 C157 H157 118.8 . . ?
C158 C157 H157 118.8 . . ?
C115 C110 C111 120.6(6) . . ?
C115 C110 C109 118.9(6) . . ?
C111 C110 C109 120.5(6) . . ?
C66 C67 C62 121.1(6) . . ?
C66 C67 H67 119.5 . . ?
C62 C67 H67 119.5 . . ?
C33 C34 C29 119.0(6) . . ?
C33 C34 C35 117.8(6) . . ?
C29 C34 C35 123.3(6) . . ?
C157 C156 C155 115.8(6) . . ?
C157 C156 C159 123.7(6) . . ?
C155 C156 C159 120.5(6) . . ?
C46 C45 C50 117.8(6) . . ?
C46 C45 C30 119.2(6) . . ?
C50 C45 C30 122.5(6) . . ?
C211 C212 C207 121.4(7) . . ?
C211 C212 H212 119.3 . . ?
C207 C212 H212 119.3 . . ?
C154 C155 C156 122.8(6) . . ?
C154 C155 H155 118.6 . . ?
C156 C155 H155 118.6 . . ?
C196 C195 C194 120.6(7) . . ?
C196 C195 H195 119.7 . . ?
C194 C195 H195 119.7 . . ?
C40 C35 C36 118.3(6) . . ?
C40 C35 C34 121.4(6) . . ?
C36 C35 C34 120.1(6) . . ?
C112 C111 C110 117.3(7) . . ?
C112 C111 C126 117.5(6) . . ?
C110 C111 C126 124.6(6) . . ?
C140 C139 C138 121.1(8) . . ?
C140 C139 H139 119.4 . . ?
C138 C139 H139 119.4 . . ?
C121 C120 C119 122.7(7) . . ?
C121 C120 H120 118.6 . . ?
C119 C120 H120 118.6 . . ?
C63 C64 C65 122.6(7) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 H64 118.7 . . ?
C64 C65 C66 115.6(7) . . ?
C64 C65 C68 122.2(7) . . ?
C66 C65 C68 122.2(6) . . ?
C32 C33 C34 121.6(7) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C36 C37 C38 121.6(7) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C45 C46 C47 120.7(7) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C56 C61 C60 116.8(7) . . ?
C56 C61 C62 124.1(7) . . ?
C60 C61 C62 118.7(7) . . ?
C31 C30 C29 119.4(7) . . ?
C31 C30 C45 117.7(6) . . ?
C29 C30 C45 122.8(6) . . ?
C116 C121 C120 120.7(6) . . ?
C116 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C88 C83 C84 120.9(7) . . ?
C88 C83 C82 120.5(7) . . ?
C84 C83 C82 118.5(6) . . ?
C77 C72 C73 117.7(7) . . ?
C77 C72 C57 122.8(7) . . ?
C73 C72 C57 119.4(7) . . ?
C33 C32 C31 119.1(7) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C120 C119 C118 115.7(7) . . ?
C120 C119 C122 121.2(7) . . ?
C118 C119 C122 123.1(6) . . ?
C198 C197 C202 119.8(7) . . ?
C198 C197 C196 120.2(6) . . ?
C202 C197 C196 120.0(6) . . ?
C198 C199 C200 121.1(7) . . ?
C198 C199 H199 119.4 . . ?
C200 C199 H199 119.4 . . ?
C35 C36 C37 121.2(6) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C56 C57 C58 118.7(7) . . ?
C56 C57 C72 123.1(7) . . ?
C58 C57 C72 118.2(7) . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 C18 117.9(7) . . ?
C2 C3 C18 123.2(6) . . ?
C141 C142 C137 120.1(7) . . ?
C141 C142 C143 117.6(7) . . ?
C137 C142 C143 122.3(7) . . ?
C113 C112 C111 122.8(7) . . ?
C113 C112 H112 118.6 . . ?
C111 C112 H112 118.6 . . ?
C210 C209 C208 120.6(7) . . ?
C210 C209 H209 119.7 . . ?
C208 C209 H209 119.7 . . ?
C113 C114 C115 121.8(7) . . ?
C113 C114 H114 119.1 . . ?
C115 C114 H114 119.1 . . ?
C87 C88 C83 118.0(7) . . ?
C87 C88 C89 119.5(7) . . ?
C83 C88 C89 122.5(6) . . ?
C49 C50 C45 120.8(7) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?
C48 C47 C46 122.2(7) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C201 C200 C199 116.6(7) . . ?
C201 C200 C203 122.7(7) . . ?
C199 C200 C203 120.6(7) . . ?
C121 C116 C117 117.6(6) . . ?
C121 C116 C115 122.6(6) . . ?
C117 C116 C115 119.8(6) . . ?
C67 C62 C63 117.1(6) . . ?
C67 C62 C61 122.3(6) . . ?
C63 C62 C61 120.4(7) . . ?
C193 C192 C191 118.2(7) . . ?
C193 C192 C207 117.6(6) . . ?
C191 C192 C207 124.0(6) . . ?
C208 C207 C212 116.8(7) . . ?
C208 C207 C192 121.1(6) . . ?
C212 C207 C192 121.7(6) . . ?
C195 C196 C191 119.2(6) . . ?
C195 C196 C197 116.6(6) . . ?
C191 C196 C197 124.2(6) . . ?
C50 C49 C48 122.7(7) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C30 C31 C32 120.9(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C2 C1 S1 119.9(5) . . ?
C2 C1 S2 119.2(5) . . ?
S1 C1 S2 120.9(4) . . ?
C6 C7 C2 118.6(7) . . ?
C6 C7 C8 116.1(7) . . ?
C2 C7 C8 125.0(7) . . ?
C197 C198 C199 121.7(7) . . ?
C197 C198 H198 119.1 . . ?
C199 C198 H198 119.1 . . ?
C74 C75 C76 115.8(7) . . ?
C74 C75 C78 123.1(7) . . ?
C76 C75 C78 121.0(7) . . ?
C93 C92 C91 117.3(7) . . ?
C93 C92 C95 121.9(7) . . ?
C91 C92 C95 120.6(7) . . ?
C72 C77 C76 120.7(7) . . ?
C72 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C35 C40 C39 120.6(7) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C47 C48 C49 115.8(7) . . ?
C47 C48 C51 123.2(7) . . ?
C49 C48 C51 121.0(7) . . ?
C23 C18 C19 118.7(7) . . ?
C23 C18 C3 122.3(6) . . ?
C19 C18 C3 118.9(7) . . ?
C21 C22 C23 121.8(7) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C165 C164 C169 121.8(7) . . ?
C165 C164 C163 120.2(7) . . ?
C169 C164 C163 118.0(7) . . ?
C143 C148 C147 121.4(7) . . ?
C143 C148 H148 119.3 . . ?
C147 C148 H148 119.3 . . ?
C192 C193 C194 122.5(7) . . ?
C192 C193 H193 118.8 . . ?
C194 C193 H193 118.8 . . ?
C118 C117 C116 122.1(7) . . ?
C118 C117 H117 118.9 . . ?
C116 C117 H117 118.9 . . ?
C18 C23 C22 120.3(7) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C94 C89 C90 117.2(7) . . ?
C94 C89 C88 123.4(7) . . ?
C90 C89 C88 119.4(7) . . ?
C130 C131 C126 123.2(7) . . ?
C130 C131 H131 118.4 . . ?
C126 C131 H131 118.4 . . ?
C140 C141 C142 119.1(7) . . ?
C140 C141 H141 120.5 . . ?
C142 C141 H141 120.5 . . ?
C10 C9 C8 122.0(7) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C212 C211 C210 122.5(7) . . ?
C212 C211 H211 118.7 . . ?
C210 C211 H211 118.7 . . ?
C148 C143 C144 117.5(7) . . ?
C148 C143 C142 122.4(7) . . ?
C144 C143 C142 120.0(7) . . ?
C39 C38 C37 116.6(7) . . ?
C39 C38 C41 122.0(7) . . ?
C37 C38 C41 121.3(7) . . ?
C129 C128 C127 121.4(7) . . ?
C129 C128 H128 119.3 . . ?
C127 C128 H128 119.3 . . ?
C162 C159 C161 109.6(7) . . ?
C162 C159 C160 110.1(7) . . ?
C161 C159 C160 108.6(7) . . ?
C162 C159 C156 111.9(6) . . ?
C161 C159 C156 109.3(6) . . ?
C160 C159 C156 107.3(7) . . ?
C197 C202 C201 118.5(7) . . ?
C197 C202 H202 120.8 . . ?
C201 C202 H202 120.8 . . ?
C128 C129 C130 118.3(8) . . ?
C128 C129 C132 119.9(7) . . ?
C130 C129 C132 121.8(8) . . ?
C13 C8 C9 116.4(7) . . ?
C13 C8 C7 120.4(7) . . ?
C9 C8 C7 122.7(6) . . ?
C114 C115 C110 118.5(6) . . ?
C114 C115 C116 117.2(6) . . ?
C110 C115 C116 124.3(6) . . ?
C75 C76 C77 121.5(7) . . ?
C75 C76 H76 119.2 . . ?
C77 C76 H76 119.2 . . ?
C200 C201 C202 122.2(7) . . ?
C200 C201 H201 118.9 . . ?
C202 C201 H201 118.9 . . ?
C5 C4 C3 121.6(7) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C18 C19 C20 120.7(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C193 C194 C195 118.8(6) . . ?
C193 C194 H194 120.6 . . ?
C195 C194 H194 120.6 . . ?
C92 C93 C94 120.9(8) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C148 C147 C146 121.1(7) . . ?
C148 C147 H147 119.5 . . ?
C146 C147 H147 119.5 . . ?
C119 C122 C123 113.9(7) . . ?
C119 C122 C125 109.2(6) . . ?
C123 C122 C125 107.5(7) . . ?
C119 C122 C124 110.4(6) . . ?
C123 C122 C124 107.6(6) . . ?
C125 C122 C124 108.1(7) . . ?
C184 C183 C182 116.9(8) . . ?
C184 C183 C186 123.9(7) . . ?
C182 C183 C186 119.0(7) . . ?
C38 C39 C40 121.8(7) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C207 C208 C209 122.2(7) . . ?
C207 C208 H208 118.9 . . ?
C209 C208 H208 118.9 . . ?
C103 C102 C101 115.9(7) . . ?
C103 C102 C105 124.4(7) . . ?
C101 C102 C105 119.6(7) . . ?
C65 C68 C71 114.0(7) . . ?
C65 C68 C70 110.5(6) . . ?
C71 C68 C70 108.2(7) . . ?
C65 C68 C69 107.6(7) . . ?
C71 C68 C69 108.3(7) . . ?
C70 C68 C69 108.1(7) . . ?
C159 C161 H16A 109.5 . . ?
C159 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C159 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C131 C126 C127 114.8(7) . . ?
C131 C126 C111 122.5(6) . . ?
C127 C126 C111 121.7(7) . . ?
C112 C113 C114 118.9(7) . . ?
C112 C113 H113 120.5 . . ?
C114 C113 H113 120.5 . . ?
C12 C11 C10 117.9(8) . . ?
C12 C11 C14 123.7(9) . . ?
C10 C11 C14 118.5(10) . . ?
C183 C186 C189 109.7(7) . . ?
C183 C186 C187 110.3(6) . . ?
C189 C186 C187 110.2(7) . . ?
C183 C186 C188 111.9(7) . . ?
C189 C186 C188 107.8(7) . . ?
C187 C186 C188 106.8(7) . . ?
C145 C146 C147 118.1(7) . . ?
C145 C146 C149 117.7(7) . . ?
C147 C146 C149 124.1(7) . . ?
C43' C41 C42' 110.9(15) . . ?
C42 C41 C44 113.1(10) . . ?
C43' C41 C38 111.9(12) . . ?
C42' C41 C38 109.0(10) . . ?
C42 C41 C38 110.3(8) . . ?
C44 C41 C38 107.6(7) . . ?
C42 C41 C43 108.9(10) . . ?
C44 C41 C43 105.7(8) . . ?
C38 C41 C43 111.2(7) . . ?
C43' C41 C44' 106.2(15) . . ?
C42' C41 C44' 105.1(14) . . ?
C38 C41 C44' 113.5(9) . . ?
C110 C109 S10 120.3(5) . . ?
C110 C109 S9 119.9(5) . . ?
S10 C109 S9 119.8(4) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C5 C6 C7 121.7(7) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C155 C154 C153 120.2(6) . . ?
C155 C154 H154 119.9 . . ?
C153 C154 H154 119.9 . . ?
C56 C55 S5 120.1(5) . . ?
C56 C55 S6 119.0(5) . . ?
S5 C55 S6 120.8(4) . . ?
C22 C21 C20 117.2(7) . . ?
C22 C21 C24 120.5(8) . . ?
C20 C21 C24 122.3(7) . . ?
C168 C169 C164 117.1(7) . . ?
C168 C169 C170 122.3(7) . . ?
C164 C169 C170 120.6(7) . . ?
C29 C28 S3 118.2(5) . . ?
C29 C28 S4 121.5(5) . . ?
S3 C28 S4 120.3(4) . . ?
C59 C60 C61 121.8(8) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C137 C136 S12 119.5(5) . . ?
C137 C136 S11 120.0(5) . . ?
S12 C136 S11 120.4(5) . . ?
C183 C184 C185 123.2(8) . . ?
C183 C184 H184 118.4 . . ?
C185 C184 H184 118.4 . . ?
C200 C203 C206 112.6(7) . . ?
C200 C203 C204 110.2(6) . . ?
C206 C203 C204 109.2(7) . . ?
C200 C203 C205 108.6(6) . . ?
C206 C203 C205 107.0(6) . . ?
C204 C203 C205 109.2(7) . . ?
C83 C82 S8 122.0(5) . . ?
C83 C82 S7 117.8(5) . . ?
S8 C82 S7 120.2(4) . . ?
C139 C140 C141 121.2(8) . . ?
C139 C140 H140 119.4 . . ?
C141 C140 H140 119.4 . . ?
C211 C210 C209 116.3(7) . . ?
C211 C210 C213 121.1(7) . . ?
C209 C210 C213 122.5(7) . . ?
C97 C95 C98 107.6(8) . . ?
C97 C95 C96 109.2(8) . . ?
C98 C95 C96 107.3(7) . . ?
C97 C95 C92 111.3(7) . . ?
C98 C95 C92 113.0(7) . . ?
C96 C95 C92 108.2(7) . . ?
C117 C118 C119 121.1(7) . . ?
C117 C118 H118 119.5 . . ?
C119 C118 H118 119.5 . . ?
C166 C165 C164 118.1(8) . . ?
C166 C165 C180 118.0(7) . . ?
C164 C165 C180 123.9(7) . . ?
C191 C190 S16 121.4(5) . . ?
C191 C190 S15 117.6(5) . . ?
S16 C190 S15 121.0(4) . . ?
C89 C94 C93 123.6(8) . . ?
C89 C94 H94 118.2 . . ?
C93 C94 H94 118.2 . . ?
C9 C10 C11 120.3(8) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C59 C58 C57 119.5(7) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C102 C103 C104 122.7(7) . . ?
C102 C103 H103 118.7 . . ?
C104 C103 H103 118.7 . . ?
C144 C145 C146 120.7(7) . . ?
C144 C145 H145 119.7 . . ?
C146 C145 H145 119.7 . . ?
C185 C180 C181 117.8(7) . . ?
C185 C180 C165 120.1(8) . . ?
C181 C180 C165 121.7(7) . . ?
C213 C216 H21A 109.5 . . ?
C213 C216 H21B 109.5 . . ?
H21A C216 H21B 109.5 . . ?
C213 C216 H21C 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
C25 C24 C26 109.8(7) . . ?
C25 C24 C27 107.3(7) . . ?
C26 C24 C27 108.8(7) . . ?
C25 C24 C21 113.2(7) . . ?
C26 C24 C21 109.0(7) . . ?
C27 C24 C21 108.7(6) . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C64 C63 C62 121.0(7) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C92 C91 C90 120.2(8) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C19 C20 C21 120.9(7) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C122 C125 H12A 109.5 . . ?
C122 C125 H12B 109.5 . . ?
H12A C125 H12B 109.5 . . ?
C122 C125 H12C 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C126 C127 C128 121.6(7) . . ?
C126 C127 H127 119.2 . . ?
C128 C127 H127 119.2 . . ?
C215 C213 C210 113.0(7) . . ?
C215 C213 C216 110.8(7) . . ?
C210 C213 C216 110.1(6) . . ?
C215 C213 C214 108.3(7) . . ?
C210 C213 C214 106.4(7) . . ?
C216 C213 C214 108.0(7) . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C164 C163 S13 120.1(5) . . ?
C164 C163 S14 118.3(5) . . ?
S13 C163 S14 121.6(4) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C181 C182 C183 122.0(8) . . ?
C181 C182 H182 119.0 . . ?
C183 C182 H182 119.0 . . ?
C159 C162 H16D 109.5 . . ?
C159 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C159 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C100 C99 C104 116.4(7) . . ?
C100 C99 C84 120.0(7) . . ?
C104 C99 C84 123.5(7) . . ?
C107 C105 C102 110.8(7) . . ?
C107 C105 C106 108.4(7) . . ?
C102 C105 C106 109.2(7) . . ?
C107 C105 C108 106.9(8) . . ?
C102 C105 C108 111.1(7) . . ?
C106 C105 C108 110.3(7) . . ?
C180 C185 C184 119.6(7) . . ?
C180 C185 H185 120.2 . . ?
C184 C185 H185 120.2 . . ?
C53 C51 C54 116.1(10) . . ?
C53 C51 C48 113.4(8) . . ?
C54 C51 C48 113.3(7) . . ?
C53 C51 C52 102.0(10) . . ?
C54 C51 C52 103.5(10) . . ?
C48 C51 C52 106.8(8) . . ?
C129 C130 C131 120.5(7) . . ?
C129 C130 H130 119.7 . . ?
C131 C130 H130 119.7 . . ?
C12 C13 C8 121.7(8) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C167 C168 C169 121.9(8) . . ?
C167 C168 H168 119.1 . . ?
C169 C168 H168 119.1 . . ?
C145 C144 C143 121.2(7) . . ?
C145 C144 H144 119.4 . . ?
C143 C144 H144 119.4 . . ?
C203 C205 H20A 109.5 . . ?
C203 C205 H20B 109.5 . . ?
H20A C205 H20B 109.5 . . ?
C203 C205 H20C 109.5 . . ?
H20A C205 H20C 109.5 . . ?
H20B C205 H20C 109.5 . . ?
C186 C189 H18A 109.5 . . ?
C186 C189 H18B 109.5 . . ?
H18A C189 H18B 109.5 . . ?
C186 C189 H18C 109.5 . . ?
H18A C189 H18C 109.5 . . ?
H18B C189 H18C 109.5 . . ?
C85 C84 C83 118.7(7) . . ?
C85 C84 C99 119.6(7) . . ?
C83 C84 C99 121.4(7) . . ?
C86 C87 C88 121.8(8) . . ?
C86 C87 H87 119.1 . . ?
C88 C87 H87 119.1 . . ?
C11 C12 C13 121.7(8) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C74 C73 C72 121.3(7) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 122.9(7) . . ?
C73 C74 H74 118.5 . . ?
C75 C74 H74 118.5 . . ?
C60 C59 C58 121.3(8) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C171 C170 C175 117.7(9) . . ?
C171 C170 C169 118.8(8) . . ?
C175 C170 C169 123.5(8) . . ?
C99 C100 C101 122.0(7) . . ?
C99 C100 H100 119.0 . . ?
C101 C100 H100 119.0 . . ?
C174 C173 C172 115.1(8) . . ?
C174 C173 C176 122.3(8) . . ?
C172 C173 C176 122.6(8) . . ?
C102 C101 C100 121.7(7) . . ?
C102 C101 H101 119.2 . . ?
C100 C101 H101 119.2 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C89 C90 C91 120.6(7) . . ?
C89 C90 H90 119.7 . . ?
C91 C90 H90 119.7 . . ?
C186 C188 H18D 109.5 . . ?
C186 C188 H18E 109.5 . . ?
H18D C188 H18E 109.5 . . ?
C186 C188 H18F 109.5 . . ?
H18D C188 H18F 109.5 . . ?
H18E C188 H18F 109.5 . . ?
C151 C149 C150 109.8(8) . . ?
C151 C149 C146 111.2(7) . . ?
C150 C149 C146 108.9(7) . . ?
C151 C149 C152 109.3(9) . . ?
C150 C149 C152 107.6(9) . . ?
C146 C149 C152 110.0(7) . . ?
C80 C78 C81 111.3(12) . . ?
C80 C78 C79 108.8(10) . . ?
C81 C78 C79 101.9(10) . . ?
C80 C78 C75 111.8(9) . . ?
C81 C78 C75 109.3(8) . . ?
C79 C78 C75 113.3(7) . . ?
C133 C132 C135 110.4(10) . . ?
C133 C132 C129 114.4(8) . . ?
C135 C132 C129 110.1(9) . . ?
C133 C132 C134 106.5(9) . . ?
C135 C132 C134 106.7(10) . . ?
C129 C132 C134 108.4(8) . . ?
C122 C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C182 C181 C180 120.4(7) . . ?
C182 C181 H181 119.8 . . ?
C180 C181 H181 119.8 . . ?
C167 C166 C165 121.2(8) . . ?
C167 C166 H166 119.4 . . ?
C165 C166 H166 119.4 . . ?
C175 C174 C173 121.9(8) . . ?
C175 C174 H174 119.1 . . ?
C173 C174 H174 119.1 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C186 C187 H18G 109.5 . . ?
C186 C187 H18H 109.5 . . ?
H18G C187 H18H 109.5 . . ?
C186 C187 H18I 109.5 . . ?
H18G C187 H18I 109.5 . . ?
H18H C187 H18I 109.5 . . ?
C159 C160 H16G 109.5 . . ?
C159 C160 H16H 109.5 . . ?
H16G C160 H16H 109.5 . . ?
C159 C160 H16I 109.5 . . ?
H16G C160 H16I 109.5 . . ?
H16H C160 H16I 109.5 . . ?
C84 C85 C86 120.9(8) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C99 C104 C103 121.3(7) . . ?
C99 C104 H104 119.4 . . ?
C103 C104 H104 119.4 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C122 C124 H12G 109.5 . . ?
C122 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C122 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C213 C215 H21D 109.5 . . ?
C213 C215 H21E 109.5 . . ?
H21D C215 H21E 109.5 . . ?
C213 C215 H21F 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
C203 C204 H20D 109.5 . . ?
C203 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C174 C175 C170 122.8(8) . . ?
C174 C175 H175 118.6 . . ?
C170 C175 H175 118.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C203 C206 H20G 109.5 . . ?
C203 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C203 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C170 C171 C172 119.4(9) . . ?
C170 C171 H171 120.3 . . ?
C172 C171 H171 120.3 . . ?
C171 C172 C173 123.0(9) . . ?
C171 C172 H172 118.5 . . ?
C173 C172 H172 118.5 . . ?
C168 C167 C166 119.8(8) . . ?
C168 C167 H167 120.1 . . ?
C166 C167 H167 120.1 . . ?
C105 C107 H10A 109.5 . . ?
C105 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C105 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C105 C108 H10D 109.5 . . ?
C105 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C105 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C87 C86 C85 119.6(8) . . ?
C87 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C105 C106 H10G 109.5 . . ?
C105 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C132 C134 H13A 109.5 . . ?
C132 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
C132 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C132 C133 H13D 109.5 . . ?
C132 C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C132 C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C132 C135 H13G 109.5 . . ?
C132 C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
C132 C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C177 C176 C179 109.4(12) . . ?
C177 C176 C178 104.7(13) . . ?
C179 C176 C178 107.3(12) . . ?
C177 C176 C173 111.2(9) . . ?
C179 C176 C173 114.2(10) . . ?
C178 C176 C173 109.5(9) . . ?
C41 C42' H42D 109.5 . . ?
C41 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C41 C44' H44D 109.5 . . ?
C41 C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C41 C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C41 C43' H43D 109.5 . . ?
C41 C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C41 C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C176 C177 H17A 109.5 . . ?
C176 C177 H17B 109.5 . . ?
H17A C177 H17B 109.5 . . ?
C176 C177 H17C 109.5 . . ?
H17A C177 H17C 109.5 . . ?
H17B C177 H17C 109.5 . . ?
C17 C14 C16 116.9(15) . . ?
C17 C14 C11 117.8(11) . . ?
C16 C14 C11 108.2(11) . . ?
C17 C14 C15 108.0(13) . . ?
C16 C14 C15 96.5(11) . . ?
C11 C14 C15 106.9(11) . . ?
C176 C178 H17D 109.5 . . ?
C176 C178 H17E 109.5 . . ?
H17D C178 H17E 109.5 . . ?
C176 C178 H17F 109.5 . . ?
H17D C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
C176 C179 H17G 109.5 . . ?
C176 C179 H17H 109.5 . . ?
H17G C179 H17H 109.5 . . ?
C176 C179 H17I 109.5 . . ?
H17G C179 H17I 109.5 . . ?
H17H C179 H17I 109.5 . . ?
C14 C16 H16J 109.5 . . ?
C14 C16 H16K 109.5 . . ?
H16J C16 H16K 109.5 . . ?
C14 C16 H16L 109.5 . . ?
H16J C16 H16L 109.5 . . ?
H16K C16 H16L 109.5 . . ?
C14 C15 H15J 109.5 . . ?
C14 C15 H15K 109.5 . . ?
H15J C15 H15K 109.5 . . ?
C14 C15 H15L 109.5 . . ?
H15J C15 H15L 109.5 . . ?
H15K C15 H15L 109.5 . . ?
C14 C17 H17J 109.5 . . ?
C14 C17 H17K 109.5 . . ?
H17J C17 H17K 109.5 . . ?
C14 C17 H17L 109.5 . . ?
H17J C17 H17L 109.5 . . ?
H17K C17 H17L 109.5 . . ?

_refine_diff_density_max         6.928
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.175


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran/toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
