# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_Wy01
_database_code_depnum_ccdc_archive 'CCDC 2015146'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(CpAr)Sc(CH2PhMe)2(THF)](Hexane)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C85 H111 O1 Sc1 [+ Hexane]'
_chemical_formula_sum            'C85 H111 O1 Sc1 [+ Hexane]'
_chemical_formula_weight         1193.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   25.0767(6)
_cell_length_b                   13.6406(4)
_cell_length_c                   25.1863(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.5790(10)
_cell_angle_gamma                90
_cell_volume                     8011.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      4.81
_cell_measurement_theta_max      58.82

_exptl_crystal_description       Block
_exptl_crystal_colour            Pale-Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.074
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20120
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.505
_diffrn_reflns_theta_max         58.942
_diffrn_reflns_theta_full        58.942
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_point_group_measured_fraction_full 0.825
_reflns_number_total             9493
_reflns_number_gt                8834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.678
_reflns_Friedel_fraction_max     0.667
_reflns_Friedel_fraction_full    0.667

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker D8 Venture Diffractometer'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2018)'
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,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)+(0.0725P)²+3.8636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.061(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9493
_refine_ls_number_parameters     817
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.016
_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 0.4618(3) 0.4303(3) 0.4399(2) 0.0502(13) Uani 1 1 d . . . . .
H1A H 0.497260 0.390495 0.454002 0.060 Uiso 1 1 calc R U . . .
H1B H 0.447822 0.436781 0.471721 0.060 Uiso 1 1 calc R U . . .
C2 C 0.4183(2) 0.3751(3) 0.3935(2) 0.0435(11) Uani 1 1 d . . . . .
C3 C 0.3611(2) 0.3733(4) 0.3870(2) 0.0534(13) Uani 1 1 d . . . . .
H3 H 0.349792 0.408989 0.413557 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3194(2) 0.3223(4) 0.3440(2) 0.0566(13) Uani 1 1 d . . . . .
H4 H 0.280976 0.321673 0.342587 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3333(2) 0.2724(4) 0.3034(2) 0.0462(12) Uani 1 1 d . . . . .
C6 C 0.2883(2) 0.2151(4) 0.2567(2) 0.0612(14) Uani 1 1 d . . . . .
H6A H 0.305880 0.184611 0.231853 0.092 Uiso 1 1 calc R U . . .
H6B H 0.272247 0.164050 0.273792 0.092 Uiso 1 1 calc R U . . .
H6C H 0.257630 0.259519 0.234078 0.092 Uiso 1 1 calc R U . . .
C7 C 0.3899(2) 0.2732(3) 0.30819(19) 0.0408(11) Uani 1 1 d . . . . .
H7 H 0.400491 0.237980 0.281076 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4319(2) 0.3242(3) 0.35157(19) 0.0413(11) Uani 1 1 d . . . . .
H8 H 0.470239 0.324525 0.352844 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5506(2) 0.5541(4) 0.3779(2) 0.0462(11) Uani 1 1 d . . . . .
H9A H 0.544618 0.606891 0.349329 0.055 Uiso 1 1 calc R U . . .
H9B H 0.588509 0.566422 0.408159 0.055 Uiso 1 1 calc R U . . .
C10 C 0.55655(17) 0.4622(3) 0.34934(19) 0.0371(10) Uani 1 1 d . . . . .
C11 C 0.58652(19) 0.3826(4) 0.38088(19) 0.0424(11) Uani 1 1 d . . . . .
H11 H 0.604940 0.389396 0.421062 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5905(2) 0.2946(4) 0.3562(2) 0.0459(12) Uani 1 1 d . . . . .
H12 H 0.611247 0.242408 0.379779 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5651(2) 0.2799(4) 0.2977(2) 0.0443(11) Uani 1 1 d . . . . .
C14 C 0.5685(3) 0.1837(4) 0.2707(3) 0.0679(16) Uani 1 1 d . . . . .
H14A H 0.590730 0.137258 0.300235 0.102 Uiso 1 1 calc R U . . .
H14B H 0.529774 0.157887 0.250944 0.102 Uiso 1 1 calc R U . . .
H14C H 0.587369 0.192915 0.243156 0.102 Uiso 1 1 calc R U . . .
C15 C 0.5361(2) 0.3587(4) 0.2657(2) 0.0463(12) Uani 1 1 d . . . . .
H15 H 0.517844 0.351747 0.225523 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5331(2) 0.4485(4) 0.2910(2) 0.0436(11) Uani 1 1 d . . . . .
H16 H 0.514361 0.501879 0.267300 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3524(2) 0.6296(5) 0.3323(2) 0.0543(13) Uani 1 1 d . . . . .
H17A H 0.350742 0.697626 0.345290 0.065 Uiso 1 1 calc R U . . .
H17B H 0.336249 0.584905 0.353505 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3197(2) 0.6206(5) 0.2682(2) 0.0652(16) Uani 1 1 d . . . . .
H18A H 0.278714 0.605521 0.259387 0.078 Uiso 1 1 calc R U . . .
H18B H 0.322816 0.681243 0.247983 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3496(2) 0.5373(5) 0.2531(2) 0.0616(15) Uani 1 1 d . . . . .
H19A H 0.342229 0.536552 0.211703 0.074 Uiso 1 1 calc R U . . .
H19B H 0.337563 0.473857 0.264138 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4112(2) 0.5581(4) 0.28725(19) 0.0464(12) Uani 1 1 d . . . . .
H20A H 0.433970 0.496858 0.295014 0.056 Uiso 1 1 calc R U . . .
H20B H 0.427282 0.604192 0.266701 0.056 Uiso 1 1 calc R U . . .
C21 C 0.54567(18) 0.6409(3) 0.51958(17) 0.0325(9) Uani 1 1 d . . . . .
C22 C 0.48780(16) 0.6438(3) 0.51672(16) 0.0297(9) Uani 1 1 d . . . . .
C23 C 0.45706(17) 0.7144(3) 0.47386(16) 0.0294(9) Uani 1 1 d . . . . .
C24 C 0.49800(17) 0.7546(3) 0.45138(17) 0.0319(9) Uani 1 1 d . . . . .
C25 C 0.55172(16) 0.7111(3) 0.48033(17) 0.0308(9) Uani 1 1 d . . . . .
C26 C 0.59181(18) 0.5864(3) 0.56441(19) 0.0333(10) Uani 1 1 d . . . . .
C27 C 0.60655(18) 0.6138(3) 0.62127(18) 0.0366(10) Uani 1 1 d . . . . .
H27 H 0.585633 0.665268 0.630024 0.044 Uiso 1 1 calc R U . . .
C28 C 0.6499(2) 0.5698(3) 0.6652(2) 0.0434(11) Uani 1 1 d . . . . .
C29 C 0.6649(2) 0.6055(4) 0.7264(2) 0.0554(13) Uani 1 1 d . . . . .
H29 H 0.632158 0.647100 0.726652 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7174(4) 0.6709(6) 0.7446(3) 0.092(2) Uani 1 1 d . . . . .
H30A H 0.726188 0.692848 0.783962 0.137 Uiso 1 1 calc R U . . .
H30B H 0.750044 0.634162 0.742307 0.137 Uiso 1 1 calc R U . . .
H30C H 0.709829 0.727983 0.719271 0.137 Uiso 1 1 calc R U . . .
C31 C 0.6709(3) 0.5223(5) 0.7688(3) 0.0757(18) Uani 1 1 d . . . . .
H31A H 0.636190 0.481800 0.755551 0.114 Uiso 1 1 calc R U . . .
H31B H 0.704171 0.481806 0.771746 0.114 Uiso 1 1 calc R U . . .
H31C H 0.676225 0.549777 0.806377 0.114 Uiso 1 1 calc R U . . .
C32 C 0.6802(2) 0.4948(4) 0.6522(2) 0.0497(12) Uani 1 1 d . . . . .
H32 H 0.710269 0.463499 0.682162 0.060 Uiso 1 1 calc R U . . .
C33 C 0.6675(2) 0.4644(4) 0.5964(2) 0.0513(13) Uani 1 1 d . . . . .
C34 C 0.7011(3) 0.3798(5) 0.5846(3) 0.0759(18) Uani 1 1 d . . . . .
H34 H 0.732292 0.365414 0.622121 0.091 Uiso 1 1 calc R U . . .
C35 C 0.6671(4) 0.2915(6) 0.5700(6) 0.156(5) Uani 1 1 d . . . . .
H35A H 0.649578 0.279629 0.598421 0.234 Uiso 1 1 calc R U . . .
H35B H 0.636860 0.299015 0.532214 0.234 Uiso 1 1 calc R U . . .
H35C H 0.691632 0.235923 0.569537 0.234 Uiso 1 1 calc R U . . .
C36 C 0.7309(6) 0.4096(10) 0.5464(5) 0.155(5) Uani 1 1 d . . . . .
H36A H 0.752385 0.470215 0.560780 0.232 Uiso 1 1 calc R U . . .
H36B H 0.757448 0.357724 0.545210 0.232 Uiso 1 1 calc R U . . .
H36C H 0.702677 0.420815 0.507887 0.232 Uiso 1 1 calc R U . . .
C37 C 0.6233(2) 0.5102(3) 0.5527(2) 0.0426(11) Uani 1 1 d . . . . .
H37 H 0.614322 0.489463 0.514394 0.051 Uiso 1 1 calc R U . . .
C38 C 0.46720(17) 0.5952(3) 0.55851(17) 0.0311(9) Uani 1 1 d . . . . .
C39 C 0.43557(17) 0.6502(3) 0.58370(17) 0.0342(10) Uani 1 1 d . . . . .
H39 H 0.426757 0.716636 0.572706 0.041 Uiso 1 1 calc R U . . .
C40 C 0.41675(19) 0.6096(3) 0.62449(19) 0.0394(10) Uani 1 1 d . . . . .
C41 C 0.3819(2) 0.6677(4) 0.6518(2) 0.0505(12) Uani 1 1 d . . . . .
H41 H 0.393667 0.644706 0.692176 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3928(3) 0.7778(4) 0.6537(3) 0.0685(16) Uani 1 1 d . . . . .
H42A H 0.433928 0.790520 0.672501 0.103 Uiso 1 1 calc R U . . .
H42B H 0.379265 0.803903 0.614758 0.103 Uiso 1 1 calc R U . . .
H42C H 0.372041 0.809902 0.675216 0.103 Uiso 1 1 calc R U . . .
C43 C 0.3187(3) 0.6467(5) 0.6230(3) 0.0762(18) Uani 1 1 d . . . . .
H43A H 0.297301 0.685056 0.641434 0.114 Uiso 1 1 calc R U . . .
H43B H 0.306044 0.664725 0.582583 0.114 Uiso 1 1 calc R U . . .
H43C H 0.311723 0.576701 0.626340 0.114 Uiso 1 1 calc R U . . .
C44 C 0.4299(2) 0.5130(4) 0.63892(19) 0.0448(12) Uani 1 1 d . . . . .
H44 H 0.416200 0.483897 0.665760 0.054 Uiso 1 1 calc R U . . .
C45 C 0.46222(19) 0.4557(3) 0.61609(18) 0.0400(11) Uani 1 1 d . . . . .
C46 C 0.4769(3) 0.3504(4) 0.6336(2) 0.0559(14) Uani 1 1 d . . . . .
H46 H 0.458186 0.334902 0.661482 0.067 Uiso 1 1 calc R U . . .
C47 C 0.4513(4) 0.2802(5) 0.5840(3) 0.091(2) Uani 1 1 d . . . . .
H47A H 0.410162 0.293347 0.565251 0.137 Uiso 1 1 calc R U . . .
H47B H 0.470219 0.289238 0.556574 0.137 Uiso 1 1 calc R U . . .
H47C H 0.456923 0.212612 0.598219 0.137 Uiso 1 1 calc R U . . .
C48 C 0.5399(3) 0.3350(5) 0.6647(4) 0.096(2) Uani 1 1 d . . . . .
H48A H 0.547291 0.265720 0.675132 0.144 Uiso 1 1 calc R U . . .
H48B H 0.560593 0.353937 0.639966 0.144 Uiso 1 1 calc R U . . .
H48C H 0.553156 0.375284 0.699342 0.144 Uiso 1 1 calc R U . . .
C49 C 0.48086(18) 0.4992(3) 0.57585(17) 0.0340(10) Uani 1 1 d . . . . .
H49 H 0.503426 0.461999 0.560004 0.041 Uiso 1 1 calc R U . . .
C50 C 0.39709(17) 0.7458(3) 0.45942(17) 0.0304(9) Uani 1 1 d . . . . .
C51 C 0.35343(18) 0.6788(3) 0.45586(17) 0.0342(10) Uani 1 1 d . . . . .
H51 H 0.362914 0.611467 0.463153 0.041 Uiso 1 1 calc R U . . .
C52 C 0.29730(19) 0.7075(3) 0.44214(19) 0.0383(10) Uani 1 1 d . . . . .
C53 C 0.2491(2) 0.6352(4) 0.4345(2) 0.0478(12) Uani 1 1 d . . . . .
H53 H 0.220567 0.669091 0.447359 0.057 Uiso 1 1 calc R U . . .
C54 C 0.2184(3) 0.6097(6) 0.3724(3) 0.081(2) Uani 1 1 d . . . . .
H54A H 0.206884 0.670081 0.349994 0.121 Uiso 1 1 calc R U . . .
H54B H 0.244076 0.571878 0.358829 0.121 Uiso 1 1 calc R U . . .
H54C H 0.184260 0.570581 0.368065 0.121 Uiso 1 1 calc R U . . .
C55 C 0.2670(3) 0.5438(5) 0.4694(3) 0.0709(17) Uani 1 1 d . . . . .
H55A H 0.286854 0.561329 0.509631 0.106 Uiso 1 1 calc R U . . .
H55B H 0.232993 0.504501 0.465348 0.106 Uiso 1 1 calc R U . . .
H55C H 0.292809 0.505799 0.456112 0.106 Uiso 1 1 calc R U . . .
C56 C 0.2844(2) 0.8068(4) 0.4315(2) 0.0453(11) Uani 1 1 d . . . . .
H56 H 0.245672 0.827520 0.420666 0.054 Uiso 1 1 calc R U . . .
C57 C 0.32617(19) 0.8759(4) 0.4361(2) 0.0444(11) Uani 1 1 d . . . . .
C58 C 0.3112(2) 0.9847(4) 0.4255(3) 0.0640(16) Uani 1 1 d . . . . .
H58 H 0.268661 0.992590 0.412991 0.077 Uiso 1 1 calc R U . . .
C59 C 0.3406(6) 1.0445(6) 0.4815(5) 0.134(4) Uani 1 1 d . . . . .
H59A H 0.328764 1.018388 0.511677 0.201 Uiso 1 1 calc R U . . .
H59B H 0.382355 1.039289 0.493259 0.201 Uiso 1 1 calc R U . . .
H59C H 0.329221 1.113523 0.474664 0.201 Uiso 1 1 calc R U . . .
C60 C 0.3304(4) 1.0269(5) 0.3811(4) 0.094(2) Uani 1 1 d . . . . .
H60A H 0.319898 1.096451 0.375767 0.142 Uiso 1 1 calc R U . . .
H60B H 0.372074 1.020299 0.393243 0.142 Uiso 1 1 calc R U . . .
H60C H 0.311778 0.991844 0.345024 0.142 Uiso 1 1 calc R U . . .
C61 C 0.38232(18) 0.8439(3) 0.45006(18) 0.0368(10) Uani 1 1 d . . . . .
H61 H 0.411425 0.890652 0.453294 0.044 Uiso 1 1 calc R U . . .
C62 C 0.48766(18) 0.8403(3) 0.41207(18) 0.0327(9) Uani 1 1 d . . . . .
C63 C 0.45495(19) 0.8360(3) 0.35390(19) 0.0397(10) Uani 1 1 d . . . . .
H63 H 0.438148 0.775338 0.337721 0.048 Uiso 1 1 calc R U . . .
C64 C 0.4461(2) 0.9173(4) 0.3190(2) 0.0474(12) Uani 1 1 d D . . . .
C65 C 0.4074(7) 0.9010(15) 0.2566(5) 0.050(5) Uani 0.62(4) 1 d D . P A 2
H65 H 0.380540 0.846729 0.256586 0.060 Uiso 0.62(4) 1 calc R U P A 2
C66 C 0.3712(11) 0.9868(12) 0.2311(9) 0.095(8) Uani 0.62(4) 1 d D . P A 2
H66A H 0.349718 1.005990 0.254998 0.143 Uiso 0.62(4) 1 calc R U P A 2
H66B H 0.395595 1.041422 0.228613 0.143 Uiso 0.62(4) 1 calc R U P A 2
H66C H 0.344356 0.970043 0.192755 0.143 Uiso 0.62(4) 1 calc R U P A 2
C67 C 0.4423(7) 0.864(2) 0.2248(6) 0.094(7) Uani 0.62(4) 1 d D . P A 2
H67A H 0.464745 0.807368 0.244834 0.142 Uiso 0.62(4) 1 calc R U P A 2
H67B H 0.417067 0.844488 0.186332 0.142 Uiso 0.62(4) 1 calc R U P A 2
H67C H 0.468306 0.915867 0.222190 0.142 Uiso 0.62(4) 1 calc R U P A 2
C65' C 0.4166(11) 0.925(3) 0.2551(7) 0.057(10) Uani 0.38(4) 1 d D . P A 1
H65' H 0.405140 0.854524 0.248196 0.068 Uiso 0.38(4) 1 calc R U P A 1
C66' C 0.3584(12) 0.965(4) 0.2432(15) 0.14(2) Uani 0.38(4) 1 d D . P A 1
H66D H 0.347312 0.952589 0.276149 0.212 Uiso 0.38(4) 1 calc R U P A 1
H66E H 0.358208 1.035273 0.236205 0.212 Uiso 0.38(4) 1 calc R U P A 1
H66F H 0.331029 0.932099 0.209466 0.212 Uiso 0.38(4) 1 calc R U P A 1
C67' C 0.4468(13) 0.930(4) 0.2150(12) 0.124(13) Uani 0.38(4) 1 d D . P A 1
H67D H 0.484565 0.899162 0.232222 0.186 Uiso 0.38(4) 1 calc R U P A 1
H67E H 0.424411 0.895702 0.179666 0.186 Uiso 0.38(4) 1 calc R U P A 1
H67F H 0.451591 0.998876 0.206405 0.186 Uiso 0.38(4) 1 calc R U P A 1
C68 C 0.4740(2) 1.0040(4) 0.3436(2) 0.0458(12) Uani 1 1 d . . . . .
H68 H 0.469809 1.060138 0.320083 0.055 Uiso 1 1 calc R U . . .
C69 C 0.50732(19) 1.0111(3) 0.4009(2) 0.0396(10) Uani 1 1 d . . . . .
C70 C 0.5368(2) 1.1061(4) 0.4272(2) 0.0508(13) Uani 1 1 d . . . . .
H70 H 0.530614 1.153805 0.395396 0.061 Uiso 1 1 calc R U . . .
C71 C 0.5104(3) 1.1504(4) 0.4676(3) 0.0736(18) Uani 1 1 d . . . . .
H71A H 0.530381 1.211415 0.483856 0.110 Uiso 1 1 calc R U . . .
H71B H 0.469728 1.164217 0.446471 0.110 Uiso 1 1 calc R U . . .
H71C H 0.514169 1.103933 0.498498 0.110 Uiso 1 1 calc R U . . .
C72 C 0.6015(3) 1.0920(4) 0.4569(3) 0.0646(16) Uani 1 1 d . . . . .
H72A H 0.619218 1.154469 0.473431 0.097 Uiso 1 1 calc R U . . .
H72B H 0.609030 1.043109 0.487333 0.097 Uiso 1 1 calc R U . . .
H72C H 0.617656 1.069459 0.429093 0.097 Uiso 1 1 calc R U . . .
C73 C 0.51400(19) 0.9283(3) 0.4345(2) 0.0363(10) Uani 1 1 d . . . . .
H73 H 0.537205 0.931804 0.473988 0.044 Uiso 1 1 calc R U . . .
C74 C 0.60640(18) 0.7390(3) 0.47385(19) 0.0360(10) Uani 1 1 d . . . . .
C75 C 0.60737(18) 0.7673(3) 0.4207(2) 0.0376(10) Uani 1 1 d . . . . .
H75 H 0.572433 0.768782 0.388567 0.045 Uiso 1 1 calc R U . . .
C76 C 0.6583(2) 0.7933(3) 0.4138(2) 0.0449(12) Uani 1 1 d . . . . .
C77 C 0.6581(2) 0.8170(4) 0.3544(2) 0.0558(14) Uani 1 1 d . . . . .
H77 H 0.692940 0.857458 0.359834 0.067 Uiso 1 1 calc R U . . .
C78 C 0.6068(3) 0.8765(6) 0.3185(3) 0.081(2) Uani 1 1 d . . . . .
H78A H 0.604529 0.936376 0.339095 0.122 Uiso 1 1 calc R U . . .
H78B H 0.610652 0.893929 0.282374 0.122 Uiso 1 1 calc R U . . .
H78C H 0.571785 0.837778 0.310774 0.122 Uiso 1 1 calc R U . . .
C79 C 0.6639(3) 0.7230(5) 0.3248(3) 0.079(2) Uani 1 1 d . . . . .
H79A H 0.697596 0.686620 0.349421 0.118 Uiso 1 1 calc R U . . .
H79B H 0.629469 0.682791 0.317102 0.118 Uiso 1 1 calc R U . . .
H79C H 0.668336 0.738942 0.288702 0.118 Uiso 1 1 calc R U . . .
C80 C 0.7088(2) 0.7894(4) 0.4612(3) 0.0522(13) Uani 1 1 d . . . . .
H80 H 0.743941 0.804439 0.456697 0.063 Uiso 1 1 calc R U . . .
C81 C 0.7098(2) 0.7646(4) 0.5142(3) 0.0554(14) Uani 1 1 d D . . . .
C82 C 0.7664(8) 0.7589(12) 0.5672(6) 0.076(4) Uani 0.47(2) 1 d D . P B 2
H82 H 0.792655 0.720594 0.553283 0.091 Uiso 0.47(2) 1 calc R U P B 2
C83 C 0.7966(7) 0.8533(10) 0.5855(6) 0.076(4) Uani 0.47(2) 1 d D . P B 2
H83A H 0.796159 0.889984 0.551917 0.113 Uiso 0.47(2) 1 calc R U P B 2
H83B H 0.777243 0.891622 0.606063 0.113 Uiso 0.47(2) 1 calc R U P B 2
H83C H 0.836331 0.840832 0.610733 0.113 Uiso 0.47(2) 1 calc R U P B 2
C84 C 0.7671(6) 0.7029(13) 0.6187(7) 0.076(4) Uani 0.47(2) 1 d D . P B 2
H84A H 0.747063 0.640351 0.606562 0.113 Uiso 0.47(2) 1 calc R U P B 2
H84B H 0.806830 0.690508 0.643854 0.113 Uiso 0.47(2) 1 calc R U P B 2
H84C H 0.747743 0.741297 0.639183 0.113 Uiso 0.47(2) 1 calc R U P B 2
C82' C 0.7669(9) 0.7686(12) 0.5620(8) 0.104(5) Uani 0.53(2) 1 d D . P B 1
H82' H 0.796250 0.784879 0.545274 0.125 Uiso 0.53(2) 1 calc R U P B 1
C83' C 0.7655(8) 0.8493(13) 0.5998(7) 0.104(5) Uani 0.53(2) 1 d D . P B 1
H83D H 0.755657 0.910380 0.577801 0.156 Uiso 0.53(2) 1 calc R U P B 1
H83E H 0.736752 0.835621 0.616613 0.156 Uiso 0.53(2) 1 calc R U P B 1
H83F H 0.803324 0.856111 0.630266 0.156 Uiso 0.53(2) 1 calc R U P B 1
C84' C 0.7813(7) 0.6709(12) 0.5895(9) 0.104(5) Uani 0.53(2) 1 d D . P B 1
H84D H 0.781085 0.622069 0.560855 0.156 Uiso 0.53(2) 1 calc R U P B 1
H84E H 0.819482 0.673257 0.619692 0.156 Uiso 0.53(2) 1 calc R U P B 1
H84F H 0.752910 0.652767 0.606039 0.156 Uiso 0.53(2) 1 calc R U P B 1
C85 C 0.6580(2) 0.7404(3) 0.5206(2) 0.0451(11) Uani 1 1 d . . . . .
H85 H 0.658225 0.724704 0.557414 0.054 Uiso 1 1 calc R U . . .
O1 O 0.41156(13) 0.6019(2) 0.34068(12) 0.0399(7) Uani 1 1 d . . . . .
Sc1 Sc 0.48464(3) 0.57934(5) 0.41880(3) 0.0329(2) 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 1.476(7) . ?
C1 Sc1 2.229(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.385(7) . ?
C2 C8 1.406(7) . ?
C3 C4 1.385(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(8) . ?
C4 H4 0.9500 . ?
C5 C7 1.379(7) . ?
C5 C6 1.514(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.393(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.480(7) . ?
C9 Sc1 2.273(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C16 1.380(7) . ?
C10 C11 1.392(7) . ?
C11 C12 1.372(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(7) . ?
C12 H12 0.9500 . ?
C13 C15 1.379(7) . ?
C13 C14 1.496(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.395(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O1 1.469(6) . ?
C17 C18 1.522(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.485(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.492(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O1 1.469(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.424(6) . ?
C21 C22 1.427(6) . ?
C21 C26 1.485(6) . ?
C21 Sc1 2.576(4) . ?
C22 C23 1.441(6) . ?
C22 C38 1.488(6) . ?
C22 Sc1 2.592(4) . ?
C23 C24 1.450(6) . ?
C23 C50 1.475(6) . ?
C23 Sc1 2.550(4) . ?
C24 C25 1.406(6) . ?
C24 C62 1.491(6) . ?
C24 Sc1 2.510(4) . ?
C25 C74 1.489(6) . ?
C25 Sc1 2.558(4) . ?
C26 C27 1.392(6) . ?
C26 C37 1.401(6) . ?
C27 C28 1.371(6) . ?
C27 H27 0.9500 . ?
C28 C32 1.384(7) . ?
C28 C29 1.526(7) . ?
C29 C30 1.514(9) . ?
C29 C31 1.528(8) . ?
C29 H29 1.0000 . ?
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 C33 1.385(7) . ?
C32 H32 0.9500 . ?
C33 C37 1.390(7) . ?
C33 C34 1.521(8) . ?
C34 C35 1.443(12) . ?
C34 C36 1.477(14) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C38 C49 1.384(6) . ?
C38 C39 1.401(6) . ?
C39 C40 1.393(6) . ?
C39 H39 0.9500 . ?
C40 C44 1.374(7) . ?
C40 C41 1.518(7) . ?
C41 C43 1.508(8) . ?
C41 C42 1.524(8) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.394(7) . ?
C44 H44 0.9500 . ?
C45 C49 1.395(6) . ?
C45 C46 1.508(7) . ?
C46 C48 1.499(9) . ?
C46 C47 1.515(9) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C50 C61 1.385(6) . ?
C50 C51 1.403(6) . ?
C51 C52 1.377(6) . ?
C51 H51 0.9500 . ?
C52 C56 1.395(7) . ?
C52 C53 1.517(7) . ?
C53 C55 1.496(8) . ?
C53 C54 1.507(8) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.383(7) . ?
C56 H56 0.9500 . ?
C57 C61 1.390(6) . ?
C57 C58 1.530(7) . ?
C58 C60 1.486(10) . ?
C58 C59 1.560(12) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 0.9500 . ?
C62 C73 1.386(6) . ?
C62 C63 1.393(6) . ?
C63 C64 1.381(7) . ?
C63 H63 0.9500 . ?
C64 C68 1.399(7) . ?
C64 C65' 1.507(17) . ?
C64 C65 1.529(14) . ?
C65 C67 1.475(12) . ?
C65 C66 1.476(12) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C65' C67' 1.469(13) . ?
C65' C66' 1.482(13) . ?
C65' H65' 1.0000 . ?
C66' H66D 0.9800 . ?
C66' H66E 0.9800 . ?
C66' H66F 0.9800 . ?
C67' H67D 0.9800 . ?
C67' H67E 0.9800 . ?
C67' H67F 0.9800 . ?
C68 C69 1.380(7) . ?
C68 H68 0.9500 . ?
C69 C73 1.385(6) . ?
C69 C70 1.517(7) . ?
C70 C72 1.527(8) . ?
C70 C71 1.528(8) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 0.9500 . ?
C74 C85 1.393(6) . ?
C74 C75 1.401(7) . ?
C75 C76 1.397(7) . ?
C75 H75 0.9500 . ?
C76 C80 1.386(7) . ?
C76 C77 1.528(8) . ?
C77 C78 1.508(9) . ?
C77 C79 1.518(8) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.371(8) . ?
C80 H80 0.9500 . ?
C81 C85 1.404(7) . ?
C81 C82' 1.495(16) . ?
C81 C82 1.552(14) . ?
C82 C83 1.479(12) . ?
C82 C84 1.499(12) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C82' C83' 1.463(13) . ?
C82' C84' 1.484(12) . ?
C82' H82' 1.0000 . ?
C83' H83D 0.9800 . ?
C83' H83E 0.9800 . ?
C83' H83F 0.9800 . ?
C84' H84D 0.9800 . ?
C84' H84E 0.9800 . ?
C84' H84F 0.9800 . ?
C85 H85 0.9500 . ?
O1 Sc1 2.162(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Sc1 117.1(3) . . ?
C2 C1 H1A 108.0 . . ?
Sc1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
Sc1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
C3 C2 C8 115.4(4) . . ?
C3 C2 C1 122.2(5) . . ?
C8 C2 C1 122.3(5) . . ?
C2 C3 C4 123.6(5) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C7 117.7(4) . . ?
C4 C5 C6 120.9(5) . . ?
C7 C5 C6 121.4(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 C8 122.0(4) . . ?
C5 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C2 120.9(4) . . ?
C7 C8 H8 119.6 . . ?
C2 C8 H8 119.6 . . ?
C10 C9 Sc1 124.7(3) . . ?
C10 C9 H9A 106.2 . . ?
Sc1 C9 H9A 106.2 . . ?
C10 C9 H9B 106.2 . . ?
Sc1 C9 H9B 106.2 . . ?
H9A C9 H9B 106.4 . . ?
C16 C10 C11 115.5(4) . . ?
C16 C10 C9 123.6(4) . . ?
C11 C10 C9 120.9(4) . . ?
C12 C11 C10 122.6(4) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C15 C13 C12 116.4(4) . . ?
C15 C13 C14 121.6(5) . . ?
C12 C13 C14 121.9(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 121.5(4) . . ?
C13 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C10 C16 C15 122.2(4) . . ?
C10 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
O1 C17 C18 104.7(4) . . ?
O1 C17 H17A 110.8 . . ?
C18 C17 H17A 110.8 . . ?
O1 C17 H17B 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C19 C18 C17 102.0(5) . . ?
C19 C18 H18A 111.4 . . ?
C17 C18 H18A 111.4 . . ?
C19 C18 H18B 111.4 . . ?
C17 C18 H18B 111.4 . . ?
H18A C18 H18B 109.2 . . ?
C18 C19 C20 102.7(4) . . ?
C18 C19 H19A 111.2 . . ?
C20 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
C20 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
O1 C20 C19 105.2(4) . . ?
O1 C20 H20A 110.7 . . ?
C19 C20 H20A 110.7 . . ?
O1 C20 H20B 110.7 . . ?
C19 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C25 C21 C22 108.2(3) . . ?
C25 C21 C26 127.8(4) . . ?
C22 C21 C26 123.1(4) . . ?
C25 C21 Sc1 73.2(2) . . ?
C22 C21 Sc1 74.6(2) . . ?
C26 C21 Sc1 126.9(3) . . ?
C21 C22 C23 108.1(3) . . ?
C21 C22 C38 124.3(3) . . ?
C23 C22 C38 126.8(4) . . ?
C21 C22 Sc1 73.3(2) . . ?
C23 C22 Sc1 72.1(2) . . ?
C38 C22 Sc1 128.7(3) . . ?
C22 C23 C24 106.6(3) . . ?
C22 C23 C50 126.5(4) . . ?
C24 C23 C50 126.7(4) . . ?
C22 C23 Sc1 75.3(2) . . ?
C24 C23 Sc1 71.8(2) . . ?
C50 C23 Sc1 122.1(3) . . ?
C25 C24 C23 108.6(4) . . ?
C25 C24 C62 125.1(4) . . ?
C23 C24 C62 125.5(4) . . ?
C25 C24 Sc1 75.8(2) . . ?
C23 C24 Sc1 74.9(2) . . ?
C62 C24 Sc1 124.0(3) . . ?
C24 C25 C21 108.5(4) . . ?
C24 C25 C74 125.5(4) . . ?
C21 C25 C74 125.8(4) . . ?
C24 C25 Sc1 72.0(2) . . ?
C21 C25 Sc1 74.6(2) . . ?
C74 C25 Sc1 122.7(3) . . ?
C27 C26 C37 117.3(4) . . ?
C27 C26 C21 119.1(4) . . ?
C37 C26 C21 123.6(4) . . ?
C28 C27 C26 123.1(4) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C32 118.2(4) . . ?
C27 C28 C29 120.3(4) . . ?
C32 C28 C29 121.5(4) . . ?
C30 C29 C28 111.0(5) . . ?
C30 C29 C31 112.1(5) . . ?
C28 C29 C31 113.2(5) . . ?
C30 C29 H29 106.7 . . ?
C28 C29 H29 106.7 . . ?
C31 C29 H29 106.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 . . ?
C28 C32 C33 121.4(4) . . ?
C28 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C37 119.2(4) . . ?
C32 C33 C34 119.2(5) . . ?
C37 C33 C34 121.5(5) . . ?
C35 C34 C36 117.3(9) . . ?
C35 C34 C33 111.4(6) . . ?
C36 C34 C33 111.5(7) . . ?
C35 C34 H34 105.1 . . ?
C36 C34 H34 105.1 . . ?
C33 C34 H34 105.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C26 120.9(4) . . ?
C33 C37 H37 119.5 . . ?
C26 C37 H37 119.5 . . ?
C49 C38 C39 118.6(4) . . ?
C49 C38 C22 122.3(4) . . ?
C39 C38 C22 118.9(4) . . ?
C40 C39 C38 121.6(4) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C44 C40 C39 117.6(4) . . ?
C44 C40 C41 120.1(4) . . ?
C39 C40 C41 122.3(4) . . ?
C43 C41 C40 111.2(4) . . ?
C43 C41 C42 110.2(5) . . ?
C40 C41 C42 113.8(4) . . ?
C43 C41 H41 107.1 . . ?
C40 C41 H41 107.1 . . ?
C42 C41 H41 107.1 . . ?
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 . . ?
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 . . ?
C40 C44 C45 123.2(4) . . ?
C40 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C44 C45 C49 117.6(4) . . ?
C44 C45 C46 122.0(4) . . ?
C49 C45 C46 120.4(4) . . ?
C48 C46 C45 112.5(5) . . ?
C48 C46 C47 112.8(6) . . ?
C45 C46 C47 112.2(5) . . ?
C48 C46 H46 106.2 . . ?
C45 C46 H46 106.2 . . ?
C47 C46 H46 106.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C49 C45 121.4(4) . . ?
C38 C49 H49 119.3 . . ?
C45 C49 H49 119.3 . . ?
C61 C50 C51 117.7(4) . . ?
C61 C50 C23 120.5(4) . . ?
C51 C50 C23 121.8(4) . . ?
C52 C51 C50 122.2(4) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C51 C52 C56 117.9(4) . . ?
C51 C52 C53 122.7(4) . . ?
C56 C52 C53 119.3(4) . . ?
C55 C53 C54 110.2(5) . . ?
C55 C53 C52 114.5(4) . . ?
C54 C53 C52 111.2(4) . . ?
C55 C53 H53 106.9 . . ?
C54 C53 H53 106.9 . . ?
C52 C53 H53 106.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C52 122.1(4) . . ?
C57 C56 H56 119.0 . . ?
C52 C56 H56 119.0 . . ?
C56 C57 C61 118.2(4) . . ?
C56 C57 C58 121.1(4) . . ?
C61 C57 C58 120.7(4) . . ?
C60 C58 C57 112.3(5) . . ?
C60 C58 C59 107.5(7) . . ?
C57 C58 C59 110.2(6) . . ?
C60 C58 H58 108.9 . . ?
C57 C58 H58 108.9 . . ?
C59 C58 H58 108.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C50 C61 C57 122.0(4) . . ?
C50 C61 H61 119.0 . . ?
C57 C61 H61 119.0 . . ?
C73 C62 C63 118.3(4) . . ?
C73 C62 C24 117.8(4) . . ?
C63 C62 C24 123.9(4) . . ?
C64 C63 C62 122.1(4) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C68 117.4(4) . . ?
C63 C64 C65' 129.5(16) . . ?
C68 C64 C65' 112.6(16) . . ?
C63 C64 C65 115.5(9) . . ?
C68 C64 C65 127.2(9) . . ?
C67 C65 C66 115.3(15) . . ?
C67 C65 C64 109.1(11) . . ?
C66 C65 C64 112.9(14) . . ?
C67 C65 H65 106.3 . . ?
C66 C65 H65 106.3 . . ?
C64 C65 H65 106.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C67' C65' C66' 124(2) . . ?
C67' C65' C64 124(2) . . ?
C66' C65' C64 107.5(19) . . ?
C67' C65' H65' 96.6 . . ?
C66' C65' H65' 96.6 . . ?
C64 C65' H65' 96.6 . . ?
C65' C66' H66D 109.5 . . ?
C65' C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C65' C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
C65' C67' H67D 109.5 . . ?
C65' C67' H67E 109.5 . . ?
H67D C67' H67E 109.5 . . ?
C65' C67' H67F 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
C69 C68 C64 122.4(4) . . ?
C69 C68 H68 118.8 . . ?
C64 C68 H68 118.8 . . ?
C68 C69 C73 118.2(4) . . ?
C68 C69 C70 121.8(4) . . ?
C73 C69 C70 120.0(4) . . ?
C69 C70 C72 111.5(4) . . ?
C69 C70 C71 111.5(4) . . ?
C72 C70 C71 111.4(5) . . ?
C69 C70 H70 107.4 . . ?
C72 C70 H70 107.4 . . ?
C71 C70 H70 107.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 C62 121.6(4) . . ?
C69 C73 H73 119.2 . . ?
C62 C73 H73 119.2 . . ?
C85 C74 C75 117.8(4) . . ?
C85 C74 C25 121.2(4) . . ?
C75 C74 C25 121.0(4) . . ?
C76 C75 C74 121.8(4) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C80 C76 C75 118.1(5) . . ?
C80 C76 C77 121.6(5) . . ?
C75 C76 C77 120.1(4) . . ?
C78 C77 C79 112.0(6) . . ?
C78 C77 C76 113.3(4) . . ?
C79 C77 C76 109.6(5) . . ?
C78 C77 H77 107.2 . . ?
C79 C77 H77 107.2 . . ?
C76 C77 H77 107.2 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C76 122.1(5) . . ?
C81 C80 H80 119.0 . . ?
C76 C80 H80 119.0 . . ?
C80 C81 C85 119.0(5) . . ?
C80 C81 C82' 116.4(11) . . ?
C85 C81 C82' 124.6(11) . . ?
C80 C81 C82 122.2(9) . . ?
C85 C81 C82 118.8(9) . . ?
C83 C82 C84 109.4(13) . . ?
C83 C82 C81 115.3(11) . . ?
C84 C82 C81 119.0(12) . . ?
C83 C82 H82 103.7 . . ?
C84 C82 H82 103.7 . . ?
C81 C82 H82 103.7 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83' C82' C84' 115.7(18) . . ?
C83' C82' C81 107.9(13) . . ?
C84' C82' C81 109.8(12) . . ?
C83' C82' H82' 107.7 . . ?
C84' C82' H82' 107.7 . . ?
C81 C82' H82' 107.7 . . ?
C82' C83' H83D 109.5 . . ?
C82' C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
C82' C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 109.5 . . ?
C82' C84' H84D 109.5 . . ?
C82' C84' H84E 109.5 . . ?
H84D C84' H84E 109.5 . . ?
C82' C84' H84F 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
C74 C85 C81 121.2(5) . . ?
C74 C85 H85 119.4 . . ?
C81 C85 H85 119.4 . . ?
C17 O1 C20 107.9(3) . . ?
C17 O1 Sc1 129.9(3) . . ?
C20 O1 Sc1 119.6(3) . . ?
O1 Sc1 C1 98.07(16) . . ?
O1 Sc1 C9 97.11(16) . . ?
C1 Sc1 C9 105.3(2) . . ?
O1 Sc1 C24 97.38(12) . . ?
C1 Sc1 C24 143.73(17) . . ?
C9 Sc1 C24 105.11(16) . . ?
O1 Sc1 C23 94.78(12) . . ?
C1 Sc1 C23 112.62(18) . . ?
C9 Sc1 C23 138.08(16) . . ?
C24 Sc1 C23 33.30(13) . . ?
O1 Sc1 C25 126.85(13) . . ?
C1 Sc1 C25 131.78(16) . . ?
C9 Sc1 C25 87.43(15) . . ?
C24 Sc1 C25 32.18(13) . . ?
C23 Sc1 C25 54.01(13) . . ?
O1 Sc1 C21 148.01(13) . . ?
C1 Sc1 C21 100.05(16) . . ?
C9 Sc1 C21 103.20(16) . . ?
C24 Sc1 C21 53.67(13) . . ?
C23 Sc1 C21 53.85(13) . . ?
C25 Sc1 C21 32.21(13) . . ?
O1 Sc1 C22 122.47(12) . . ?
C1 Sc1 C22 90.19(16) . . ?
C9 Sc1 C22 135.22(15) . . ?
C24 Sc1 C22 54.01(13) . . ?
C23 Sc1 C22 32.54(12) . . ?
C25 Sc1 C22 53.29(13) . . ?
C21 Sc1 C22 32.06(13) . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.040



_vrf_THETM01_Wy01                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
         Calculated sin(theta_max)/wavelength =    0.5556
RESPONSE: The crystal was rather small and did not diffract well at high angles because of twin and disorder.
;

_vrf_PLAT023_Wy01                
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.56 Ang-1 
RESPONSE: The crystal was rather small and weakly diffracting with no useful data observed beyond 58.94 Degree.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane/Toluene'
_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_Wy202011
_database_code_depnum_ccdc_archive 'CCDC 2015147'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2020-09-01 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(CpPh4)Sc(CH2PhMe)2(THF)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C49  H47  O1  Sc1'
_chemical_formula_sum            'C49 H47 O Sc'
_chemical_formula_weight         696.82

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7043(3)
_cell_length_b                   22.8334(8)
_cell_length_c                   15.7439(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.9880(10)
_cell_angle_gamma                90
_cell_volume                     3800.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      29.99

_exptl_crystal_description       Block
_exptl_crystal_colour            Pale-Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.230
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54461
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6625
_reflns_number_gt                5797
_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 D8 Venture diffractometer'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+1.6035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6625
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
C1 C 0.38840(16) 0.24555(7) 0.38559(11) 0.0358(4) Uani 1 1 d . . . . .
H1A H 0.359083 0.220603 0.334963 0.043 Uiso 1 1 calc R U . . .
H1B H 0.320974 0.273707 0.393811 0.043 Uiso 1 1 calc R U . . .
C2 C 0.50790(15) 0.27553(7) 0.37769(10) 0.0317(3) Uani 1 1 d . . . . .
C3 C 0.55003(17) 0.32434(7) 0.42793(10) 0.0364(4) Uani 1 1 d . . . . .
H3 H 0.496118 0.341276 0.463751 0.044 Uiso 1 1 calc R U . . .
C4 C 0.66805(17) 0.34848(8) 0.42670(11) 0.0412(4) Uani 1 1 d . . . . .
H4 H 0.693688 0.381285 0.462314 0.049 Uiso 1 1 calc R U . . .
C5 C 0.75037(17) 0.32602(8) 0.37469(11) 0.0423(4) Uani 1 1 d . . . . .
C6 C 0.87861(19) 0.35266(11) 0.37364(15) 0.0623(6) Uani 1 1 d . . . . .
H6A H 0.891412 0.385205 0.414661 0.093 Uiso 1 1 calc R U . . .
H6B H 0.944030 0.322930 0.389813 0.093 Uiso 1 1 calc R U . . .
H6C H 0.883958 0.367213 0.315756 0.093 Uiso 1 1 calc R U . . .
C7 C 0.70805(17) 0.27905(8) 0.32248(11) 0.0419(4) Uani 1 1 d . . . . .
H7 H 0.761061 0.263517 0.284913 0.050 Uiso 1 1 calc R U . . .
C8 C 0.59074(16) 0.25417(7) 0.32360(10) 0.0367(4) Uani 1 1 d . . . . .
H8 H 0.565237 0.221850 0.286977 0.044 Uiso 1 1 calc R U . . .
C11 C 0.35663(18) 0.23854(7) 0.60664(12) 0.0409(4) Uani 1 1 d . . . . .
H11A H 0.275443 0.218825 0.610800 0.049 Uiso 1 1 calc R U . . .
H11B H 0.411818 0.234015 0.662877 0.049 Uiso 1 1 calc R U . . .
C12 C 0.33192(16) 0.30124(7) 0.59116(11) 0.0352(4) Uani 1 1 d . . . . .
C13 C 0.22622(17) 0.32117(9) 0.53507(13) 0.0496(5) Uani 1 1 d . . . . .
H13 H 0.164449 0.293710 0.510236 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2093(2) 0.38002(10) 0.51481(13) 0.0590(6) Uani 1 1 d . . . . .
H14 H 0.136783 0.391745 0.475832 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2944(2) 0.42180(8) 0.54945(12) 0.0552(5) Uani 1 1 d . . . . .
C16 C 0.2775(4) 0.48572(10) 0.52351(17) 0.1002(11) Uani 1 1 d . . . . .
H16A H 0.347008 0.508844 0.554739 0.150 Uiso 1 1 calc R U . . .
H16B H 0.277572 0.489486 0.461516 0.150 Uiso 1 1 calc R U . . .
H16C H 0.196844 0.500084 0.537540 0.150 Uiso 1 1 calc R U . . .
C17 C 0.3956(2) 0.40325(8) 0.60769(13) 0.0489(5) Uani 1 1 d . . . . .
H17 H 0.454272 0.431353 0.634617 0.059 Uiso 1 1 calc R U . . .
C18 C 0.41431(17) 0.34471(8) 0.62816(11) 0.0395(4) Uani 1 1 d . . . . .
H18 H 0.485668 0.333747 0.668784 0.047 Uiso 1 1 calc R U . . .
C20 C 0.68981(17) 0.24904(8) 0.62661(11) 0.0410(4) Uani 1 1 d . . . . .
H20A H 0.648481 0.239836 0.677046 0.049 Uiso 1 1 calc R U . . .
H20B H 0.671841 0.290340 0.609870 0.049 Uiso 1 1 calc R U . . .
C21 C 0.83006(17) 0.23845(9) 0.64658(12) 0.0481(5) Uani 1 1 d . . . . .
H21A H 0.849657 0.205218 0.686844 0.058 Uiso 1 1 calc R U . . .
H21B H 0.875224 0.273766 0.671647 0.058 Uiso 1 1 calc R U . . .
C22 C 0.86466(16) 0.22438(8) 0.55932(12) 0.0448(4) Uani 1 1 d . . . . .
H22A H 0.872048 0.260457 0.525566 0.054 Uiso 1 1 calc R U . . .
H22B H 0.945160 0.202343 0.564780 0.054 Uiso 1 1 calc R U . . .
C23 C 0.75458(14) 0.18725(7) 0.51871(11) 0.0355(4) Uani 1 1 d . . . . .
H23A H 0.740900 0.191503 0.455353 0.043 Uiso 1 1 calc R U . . .
H23B H 0.769726 0.145425 0.533386 0.043 Uiso 1 1 calc R U . . .
C24 C 0.51488(13) 0.09150(6) 0.46776(9) 0.0249(3) Uani 1 1 d . . . . .
H24 H 0.596584 0.087988 0.451853 0.030 Uiso 1 1 calc R U . . .
C25 C 0.48857(13) 0.08786(6) 0.55260(10) 0.0249(3) Uani 1 1 d . . . . .
C26 C 0.35489(13) 0.09473(6) 0.54838(9) 0.0246(3) Uani 1 1 d . . . . .
C27 C 0.30208(13) 0.10457(6) 0.46060(9) 0.0245(3) Uani 1 1 d . . . . .
C28 C 0.40177(13) 0.10116(6) 0.40976(9) 0.0245(3) Uani 1 1 d . . . . .
C29 C 0.58649(13) 0.08230(6) 0.62958(10) 0.0261(3) Uani 1 1 d . . . . .
C30 C 0.69268(14) 0.04737(7) 0.62741(10) 0.0307(3) Uani 1 1 d . . . . .
H30 H 0.698772 0.024572 0.577749 0.037 Uiso 1 1 calc R U . . .
C31 C 0.78949(15) 0.04554(7) 0.69696(11) 0.0379(4) Uani 1 1 d . . . . .
H31 H 0.861483 0.021637 0.694531 0.045 Uiso 1 1 calc R U . . .
C32 C 0.78199(16) 0.07824(8) 0.76974(11) 0.0404(4) Uani 1 1 d . . . . .
H32 H 0.848918 0.077243 0.817087 0.048 Uiso 1 1 calc R U . . .
C33 C 0.67639(16) 0.11241(8) 0.77320(11) 0.0391(4) Uani 1 1 d . . . . .
H33 H 0.670376 0.134672 0.823385 0.047 Uiso 1 1 calc R U . . .
C34 C 0.57955(15) 0.11440(7) 0.70414(10) 0.0321(3) Uani 1 1 d . . . . .
H34 H 0.507268 0.137934 0.707420 0.039 Uiso 1 1 calc R U . . .
C35 C 0.28271(13) 0.08200(6) 0.61940(9) 0.0256(3) Uani 1 1 d . . . . .
C36 C 0.32088(14) 0.03557(7) 0.67513(10) 0.0300(3) Uani 1 1 d . . . . .
H36 H 0.394673 0.014006 0.668576 0.036 Uiso 1 1 calc R U . . .
C37 C 0.25271(15) 0.02041(7) 0.73997(10) 0.0360(4) Uani 1 1 d . . . . .
H37 H 0.280086 -0.011243 0.777457 0.043 Uiso 1 1 calc R U . . .
C38 C 0.14468(15) 0.05145(8) 0.75002(11) 0.0374(4) Uani 1 1 d . . . . .
H38 H 0.097914 0.041119 0.794349 0.045 Uiso 1 1 calc R U . . .
C39 C 0.10543(15) 0.09725(7) 0.69563(11) 0.0346(4) Uani 1 1 d . . . . .
H39 H 0.031525 0.118591 0.702621 0.041 Uiso 1 1 calc R U . . .
C40 C 0.17312(14) 0.11251(7) 0.63060(10) 0.0296(3) Uani 1 1 d . . . . .
H40 H 0.144657 0.144062 0.593206 0.036 Uiso 1 1 calc R U . . .
C41 C 0.16398(14) 0.11086(7) 0.42882(9) 0.0275(3) Uani 1 1 d . . . . .
C42 C 0.08321(15) 0.06341(8) 0.43364(10) 0.0343(4) Uani 1 1 d . . . . .
H42 H 0.116241 0.027927 0.459506 0.041 Uiso 1 1 calc R U . . .
C43 C -0.04396(16) 0.06735(9) 0.40134(12) 0.0452(5) Uani 1 1 d . . . . .
H43 H -0.097541 0.034487 0.404291 0.054 Uiso 1 1 calc R U . . .
C44 C -0.09345(16) 0.11891(10) 0.36475(13) 0.0529(5) Uani 1 1 d . . . . .
H44 H -0.180704 0.121419 0.341531 0.063 Uiso 1 1 calc R U . . .
C45 C -0.01579(17) 0.16670(9) 0.36206(13) 0.0503(5) Uani 1 1 d . . . . .
H45 H -0.050139 0.202503 0.338094 0.060 Uiso 1 1 calc R U . . .
C46 C 0.11218(15) 0.16297(8) 0.39407(11) 0.0375(4) Uani 1 1 d . . . . .
H46 H 0.164800 0.196300 0.392199 0.045 Uiso 1 1 calc R U . . .
C47 C 0.39584(14) 0.10202(6) 0.31501(10) 0.0266(3) Uani 1 1 d . . . . .
C48 C 0.28376(15) 0.09663(7) 0.25715(10) 0.0347(4) Uani 1 1 d . . . . .
H48 H 0.205538 0.093883 0.278258 0.042 Uiso 1 1 calc R U . . .
C49 C 0.28483(17) 0.09523(8) 0.16935(11) 0.0419(4) Uani 1 1 d . . . . .
H49 H 0.207326 0.091426 0.131093 0.050 Uiso 1 1 calc R U . . .
C50 C 0.39695(18) 0.09928(8) 0.13655(11) 0.0423(4) Uani 1 1 d . . . . .
H50 H 0.396855 0.098200 0.076223 0.051 Uiso 1 1 calc R U . . .
C51 C 0.50871(17) 0.10490(8) 0.19242(11) 0.0416(4) Uani 1 1 d . . . . .
H51 H 0.586417 0.108042 0.170719 0.050 Uiso 1 1 calc R U . . .
C52 C 0.50795(15) 0.10598(7) 0.28030(10) 0.0344(4) Uani 1 1 d . . . . .
H52 H 0.585953 0.109528 0.318091 0.041 Uiso 1 1 calc R U . . .
O1 O 0.64515(9) 0.20949(5) 0.55480(7) 0.0307(2) Uani 1 1 d . . . . .
Sc1 Sc 0.44950(3) 0.19173(2) 0.50435(2) 0.02510(9) 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 1.473(2) . ?
C1 Sc1 2.2476(16) . ?
C2 C3 1.400(2) . ?
C2 C8 1.409(2) . ?
C3 C4 1.381(2) . ?
C4 C5 1.391(3) . ?
C5 C7 1.384(3) . ?
C5 C6 1.504(3) . ?
C7 C8 1.381(3) . ?
C11 C12 1.469(2) . ?
C11 Sc1 2.2857(16) . ?
C12 C18 1.393(2) . ?
C12 C13 1.398(3) . ?
C13 C14 1.386(3) . ?
C14 C15 1.372(3) . ?
C15 C17 1.372(3) . ?
C15 C16 1.519(3) . ?
C17 C18 1.382(3) . ?
C20 O1 1.4675(19) . ?
C20 C21 1.505(3) . ?
C21 C22 1.512(3) . ?
C22 C23 1.510(2) . ?
C23 O1 1.4699(19) . ?
C24 C25 1.410(2) . ?
C24 C28 1.415(2) . ?
C24 Sc1 2.4871(14) . ?
C25 C26 1.4307(19) . ?
C25 C29 1.479(2) . ?
C25 Sc1 2.5057(14) . ?
C26 C27 1.427(2) . ?
C26 C35 1.484(2) . ?
C26 Sc1 2.5752(14) . ?
C27 C28 1.433(2) . ?
C27 C41 1.492(2) . ?
C27 Sc1 2.5663(14) . ?
C28 C47 1.483(2) . ?
C28 Sc1 2.5530(14) . ?
C29 C30 1.393(2) . ?
C29 C34 1.396(2) . ?
C30 C31 1.386(2) . ?
C31 C32 1.380(3) . ?
C32 C33 1.382(2) . ?
C33 C34 1.381(2) . ?
C35 C36 1.396(2) . ?
C35 C40 1.399(2) . ?
C36 C37 1.388(2) . ?
C37 C38 1.386(2) . ?
C38 C39 1.375(2) . ?
C39 C40 1.388(2) . ?
C41 C46 1.388(2) . ?
C41 C42 1.396(2) . ?
C42 C43 1.380(2) . ?
C43 C44 1.380(3) . ?
C44 C45 1.376(3) . ?
C45 C46 1.386(2) . ?
C47 C48 1.394(2) . ?
C47 C52 1.397(2) . ?
C48 C49 1.384(2) . ?
C49 C50 1.382(3) . ?
C50 C51 1.376(3) . ?
C51 C52 1.385(2) . ?
O1 Sc1 2.1591(10) . ?

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 Sc1 100.40(10) . . ?
C3 C2 C8 116.07(15) . . ?
C3 C2 C1 121.98(14) . . ?
C8 C2 C1 121.80(15) . . ?
C4 C3 C2 121.64(16) . . ?
C3 C4 C5 121.72(17) . . ?
C7 C5 C4 117.17(16) . . ?
C7 C5 C6 121.44(18) . . ?
C4 C5 C6 121.36(19) . . ?
C8 C7 C5 121.69(16) . . ?
C7 C8 C2 121.65(16) . . ?
C12 C11 Sc1 115.19(11) . . ?
C18 C12 C13 115.41(16) . . ?
C18 C12 C11 122.61(16) . . ?
C13 C12 C11 121.93(17) . . ?
C14 C13 C12 121.62(19) . . ?
C15 C14 C13 121.87(19) . . ?
C14 C15 C17 117.18(18) . . ?
C14 C15 C16 121.2(2) . . ?
C17 C15 C16 121.7(2) . . ?
C15 C17 C18 121.64(19) . . ?
C17 C18 C12 122.15(17) . . ?
O1 C20 C21 104.86(14) . . ?
C20 C21 C22 102.84(14) . . ?
C23 C22 C21 102.61(14) . . ?
O1 C23 C22 104.99(13) . . ?
C25 C24 C28 110.06(12) . . ?
C25 C24 Sc1 74.33(8) . . ?
C28 C24 Sc1 76.27(8) . . ?
C24 C25 C26 107.21(13) . . ?
C24 C25 C29 124.10(12) . . ?
C26 C25 C29 128.55(13) . . ?
C24 C25 Sc1 72.87(8) . . ?
C26 C25 Sc1 76.33(8) . . ?
C29 C25 Sc1 113.15(9) . . ?
C27 C26 C25 107.72(12) . . ?
C27 C26 C35 125.91(13) . . ?
C25 C26 C35 125.33(13) . . ?
C27 C26 Sc1 73.55(8) . . ?
C25 C26 Sc1 70.99(8) . . ?
C35 C26 Sc1 130.11(10) . . ?
C26 C27 C28 108.39(12) . . ?
C26 C27 C41 124.19(13) . . ?
C28 C27 C41 127.12(13) . . ?
C26 C27 Sc1 74.23(8) . . ?
C28 C27 Sc1 73.24(8) . . ?
C41 C27 Sc1 123.43(10) . . ?
C24 C28 C27 106.55(13) . . ?
C24 C28 C47 123.29(13) . . ?
C27 C28 C47 129.98(13) . . ?
C24 C28 Sc1 71.15(8) . . ?
C27 C28 Sc1 74.26(8) . . ?
C47 C28 Sc1 123.31(9) . . ?
C30 C29 C34 118.16(14) . . ?
C30 C29 C25 120.37(13) . . ?
C34 C29 C25 121.35(13) . . ?
C31 C30 C29 120.67(15) . . ?
C32 C31 C30 120.42(15) . . ?
C31 C32 C33 119.49(15) . . ?
C34 C33 C32 120.38(16) . . ?
C33 C34 C29 120.86(15) . . ?
C36 C35 C40 117.89(14) . . ?
C36 C35 C26 119.12(13) . . ?
C40 C35 C26 122.89(13) . . ?
C37 C36 C35 121.04(15) . . ?
C38 C37 C36 120.01(15) . . ?
C39 C38 C37 119.80(15) . . ?
C38 C39 C40 120.41(15) . . ?
C39 C40 C35 120.84(15) . . ?
C46 C41 C42 118.30(14) . . ?
C46 C41 C27 121.91(14) . . ?
C42 C41 C27 119.80(14) . . ?
C43 C42 C41 120.89(17) . . ?
C42 C43 C44 120.13(17) . . ?
C45 C44 C43 119.67(16) . . ?
C44 C45 C46 120.49(19) . . ?
C45 C46 C41 120.46(17) . . ?
C48 C47 C52 117.02(14) . . ?
C48 C47 C28 123.60(14) . . ?
C52 C47 C28 119.33(14) . . ?
C49 C48 C47 120.94(16) . . ?
C50 C49 C48 120.98(16) . . ?
C51 C50 C49 119.12(16) . . ?
C50 C51 C52 120.00(16) . . ?
C51 C52 C47 121.94(16) . . ?
C20 O1 C23 109.09(12) . . ?
C20 O1 Sc1 125.41(9) . . ?
C23 O1 Sc1 125.36(9) . . ?
O1 Sc1 C1 110.05(5) . . ?
O1 Sc1 C11 99.01(6) . . ?
C1 Sc1 C11 103.20(6) . . ?
O1 Sc1 C24 88.06(4) . . ?
C1 Sc1 C24 111.49(6) . . ?
C11 Sc1 C24 139.69(6) . . ?
O1 Sc1 C25 87.70(4) . . ?
C1 Sc1 C25 141.52(6) . . ?
C11 Sc1 C25 107.42(6) . . ?
C24 Sc1 C25 32.80(5) . . ?
O1 Sc1 C28 117.44(4) . . ?
C1 Sc1 C28 87.24(5) . . ?
C11 Sc1 C28 136.08(6) . . ?
C24 Sc1 C28 32.58(5) . . ?
C25 Sc1 C28 54.46(5) . . ?
O1 Sc1 C27 139.89(4) . . ?
C1 Sc1 C27 96.54(6) . . ?
C11 Sc1 C27 103.58(6) . . ?
C24 Sc1 C27 53.68(5) . . ?
C25 Sc1 C27 54.11(5) . . ?
C28 Sc1 C27 32.50(4) . . ?
O1 Sc1 C26 117.52(4) . . ?
C1 Sc1 C26 128.21(6) . . ?
C11 Sc1 C26 88.85(5) . . ?
C24 Sc1 C26 53.67(5) . . ?
C25 Sc1 C26 32.67(4) . . ?
C28 Sc1 C26 53.77(5) . . ?
C27 Sc1 C26 32.22(5) . . ?

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.034


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane/Toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
