# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_CE0610
_database_code_depnum_ccdc_archive 'CCDC 2034368'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(Cp*)ScMe2]2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H42 Sc2'
_chemical_formula_sum            'C24 H42 Sc2'
_chemical_formula_weight         420.49

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'
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                   11.302(3)
_cell_length_b                   13.079(4)
_cell_length_c                   17.093(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.306(5)
_cell_angle_gamma                90
_cell_volume                     2458.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1953
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.90

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.557
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.870
_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            12813
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4305
_reflns_number_gt                2262
_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)+(0.0773P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4305
_refine_ls_number_parameters     259
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1768
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.005
_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 0.1310(5) 0.8740(4) 0.1464(4) 0.0452(14) Uani 1 1 d D . . . .
C2 C 0.1095(5) 0.6138(3) 0.1103(3) 0.0333(12) Uani 1 1 d D . . . .
C3 C 0.1769(4) 0.7751(4) -0.0384(3) 0.0466(13) Uani 1 1 d . . . . .
H3A H 0.224450 0.831118 -0.053830 0.070 Uiso 1 1 calc R U . . .
H3B H 0.189412 0.712849 -0.067423 0.070 Uiso 1 1 calc R U . . .
H3C H 0.090434 0.793258 -0.052090 0.070 Uiso 1 1 calc R U . . .
C4 C 0.0486(4) 0.7104(4) 0.2895(3) 0.0514(14) Uani 1 1 d . . . . .
H4A H -0.002178 0.654966 0.302265 0.077 Uiso 1 1 calc R U . . .
H4B H 0.134337 0.690202 0.305089 0.077 Uiso 1 1 calc R U . . .
H4C H 0.036063 0.772158 0.319018 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4225(4) 0.6432(3) 0.1327(3) 0.0289(11) Uani 1 1 d . . . . .
C6 C 0.4090(4) 0.6969(3) 0.2022(3) 0.0278(10) Uani 1 1 d . . . . .
C7 C 0.4249(4) 0.8027(3) 0.1881(3) 0.0328(11) Uani 1 1 d . . . . .
C8 C 0.4452(4) 0.8135(3) 0.1100(3) 0.0352(12) Uani 1 1 d . . . . .
C9 C 0.4440(4) 0.7151(4) 0.0754(3) 0.0355(12) Uani 1 1 d . . . . .
C10 C 0.4210(5) 0.5286(3) 0.1235(3) 0.0485(14) Uani 1 1 d . . . . .
H10A H 0.432154 0.510789 0.069940 0.073 Uiso 1 1 calc R U . . .
H10B H 0.487007 0.498696 0.164510 0.073 Uiso 1 1 calc R U . . .
H10C H 0.342880 0.501738 0.129959 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3934(4) 0.6503(4) 0.2788(3) 0.0433(13) Uani 1 1 d . . . . .
H11A H 0.386150 0.704498 0.316959 0.065 Uiso 1 1 calc R U . . .
H11B H 0.319746 0.608131 0.268085 0.065 Uiso 1 1 calc R U . . .
H11C H 0.464126 0.607497 0.301635 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4310(5) 0.8845(4) 0.2505(3) 0.0534(15) Uani 1 1 d . . . . .
H12A H 0.412670 0.854732 0.298986 0.080 Uiso 1 1 calc R U . . .
H12B H 0.512827 0.914142 0.263773 0.080 Uiso 1 1 calc R U . . .
H12C H 0.371525 0.938054 0.229478 0.080 Uiso 1 1 calc R U . . .
C13 C 0.4688(5) 0.9111(4) 0.0703(3) 0.0601(17) Uani 1 1 d . . . . .
H13A H 0.464757 0.968717 0.106257 0.090 Uiso 1 1 calc R U . . .
H13B H 0.549813 0.908461 0.058831 0.090 Uiso 1 1 calc R U . . .
H13C H 0.407419 0.919880 0.020019 0.090 Uiso 1 1 calc R U . . .
C14 C 0.4721(5) 0.6906(4) -0.0045(3) 0.0587(16) Uani 1 1 d . . . . .
H14A H 0.464761 0.616785 -0.014035 0.088 Uiso 1 1 calc R U . . .
H14B H 0.414739 0.726702 -0.047267 0.088 Uiso 1 1 calc R U . . .
H14C H 0.555215 0.712500 -0.004053 0.088 Uiso 1 1 calc R U . . .
C15 C -0.1947(4) 0.8353(4) 0.1389(3) 0.0366(12) Uani 1 1 d . . . . .
C16 C -0.2161(4) 0.7375(4) 0.1684(3) 0.0359(12) Uani 1 1 d . . . . .
C17 C -0.2031(4) 0.6645(3) 0.1103(3) 0.0328(11) Uani 1 1 d . . . . .
C18 C -0.1759(4) 0.7169(3) 0.0437(3) 0.0281(10) Uani 1 1 d . . . . .
C19 C -0.1720(4) 0.8221(3) 0.0608(3) 0.0320(11) Uani 1 1 d . . . . .
C20 C -0.2012(5) 0.9346(4) 0.1804(3) 0.0587(16) Uani 1 1 d . . . . .
H20A H -0.182547 0.990536 0.147095 0.088 Uiso 1 1 calc R U . . .
H20B H -0.283276 0.943941 0.189154 0.088 Uiso 1 1 calc R U . . .
H20C H -0.142185 0.934595 0.232352 0.088 Uiso 1 1 calc R U . . .
C21 C -0.2545(5) 0.7163(5) 0.2451(3) 0.0560(15) Uani 1 1 d . . . . .
H21A H -0.256057 0.780467 0.274461 0.084 Uiso 1 1 calc R U . . .
H21B H -0.335766 0.685693 0.232726 0.084 Uiso 1 1 calc R U . . .
H21C H -0.196660 0.668982 0.278184 0.084 Uiso 1 1 calc R U . . .
C22 C -0.2221(5) 0.5504(3) 0.1158(3) 0.0476(14) Uani 1 1 d . . . . .
H22A H -0.207430 0.516986 0.067627 0.071 Uiso 1 1 calc R U . . .
H22B H -0.165457 0.523347 0.163527 0.071 Uiso 1 1 calc R U . . .
H22C H -0.305830 0.537077 0.119884 0.071 Uiso 1 1 calc R U . . .
C23 C -0.1646(4) 0.6707(4) -0.0352(3) 0.0407(12) Uani 1 1 d . . . . .
H23A H -0.170110 0.596060 -0.032281 0.061 Uiso 1 1 calc R U . . .
H23B H -0.230278 0.696328 -0.078595 0.061 Uiso 1 1 calc R U . . .
H23C H -0.085941 0.689667 -0.045975 0.061 Uiso 1 1 calc R U . . .
C24 C -0.1562(5) 0.9056(3) 0.0031(3) 0.0444(13) Uani 1 1 d . . . . .
H24A H -0.156406 0.972310 0.029175 0.067 Uiso 1 1 calc R U . . .
H24B H -0.078726 0.896047 -0.012503 0.067 Uiso 1 1 calc R U . . .
H24C H -0.223116 0.902637 -0.044861 0.067 Uiso 1 1 calc R U . . .
Sc1 Sc 0.23610(7) 0.74818(6) 0.09211(5) 0.0248(3) Uani 1 1 d . . . . .
Sc2 Sc -0.00186(7) 0.74164(6) 0.15878(5) 0.0274(3) Uani 1 1 d . . . . .
H1A H 0.055(3) 0.916(4) 0.131(3) 0.09(2) Uiso 1 1 d D . . . .
H1B H 0.177(6) 0.877(6) 0.2040(14) 0.14(3) Uiso 1 1 d D . . . .
H1C H 0.187(4) 0.917(3) 0.123(3) 0.081(19) Uiso 1 1 d D . . . .
H2A H 0.094(8) 0.601(6) 0.0515(11) 0.17(4) Uiso 1 1 d D . . . .
H2B H 0.035(3) 0.573(3) 0.108(3) 0.075(18) Uiso 1 1 d D . . . .
H2C H 0.170(5) 0.563(4) 0.137(4) 0.13(3) Uiso 1 1 d 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 Sc2 2.333(5) . ?
C1 Sc1 2.342(5) . ?
C1 H1A 1.004(10) . ?
C1 H1B 1.002(10) . ?
C1 H1C 1.000(10) . ?
C2 Sc1 2.332(5) . ?
C2 Sc2 2.355(5) . ?
C2 H2A 0.995(10) . ?
C2 H2B 0.995(10) . ?
C2 H2C 0.992(10) . ?
C3 Sc1 2.206(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Sc2 2.213(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.419(6) . ?
C5 C9 1.419(6) . ?
C5 C10 1.506(6) . ?
C5 Sc1 2.477(4) . ?
C6 C7 1.423(6) . ?
C6 C11 1.491(6) . ?
C6 Sc1 2.473(5) . ?
C7 C8 1.414(6) . ?
C7 C12 1.500(6) . ?
C7 Sc1 2.478(5) . ?
C8 C9 1.415(6) . ?
C8 C13 1.497(6) . ?
C8 Sc1 2.465(4) . ?
C9 C14 1.506(6) . ?
C9 Sc1 2.470(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 C16 1.415(6) . ?
C15 C19 1.427(6) . ?
C15 C20 1.490(6) . ?
C15 Sc2 2.455(5) . ?
C16 C17 1.410(6) . ?
C16 C21 1.497(6) . ?
C16 Sc2 2.465(4) . ?
C17 C18 1.422(6) . ?
C17 C22 1.513(6) . ?
C17 Sc2 2.452(5) . ?
C18 C19 1.406(6) . ?
C18 C23 1.510(6) . ?
C18 Sc2 2.463(5) . ?
C19 C24 1.510(6) . ?
C19 Sc2 2.475(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Sc1 Sc2 3.1544(14) . ?
Sc1 H1C 2.37(5) . ?
Sc2 H2B 2.45(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sc2 C1 Sc1 84.87(17) . . ?
Sc2 C1 H1A 84(3) . . ?
Sc1 C1 H1A 140(3) . . ?
Sc2 C1 H1B 98(4) . . ?
Sc1 C1 H1B 103(4) . . ?
H1A C1 H1B 116(5) . . ?
Sc2 C1 H1C 159(3) . . ?
Sc1 C1 H1C 79(3) . . ?
H1A C1 H1C 100(5) . . ?
H1B C1 H1C 98(5) . . ?
Sc1 C2 Sc2 84.59(15) . . ?
Sc1 C2 H2A 88(5) . . ?
Sc2 C2 H2A 119(5) . . ?
Sc1 C2 H2B 161(3) . . ?
Sc2 C2 H2B 83(3) . . ?
H2A C2 H2B 85(5) . . ?
Sc1 C2 H2C 101(4) . . ?
Sc2 C2 H2C 133(4) . . ?
H2A C2 H2C 107(6) . . ?
H2B C2 H2C 98(5) . . ?
Sc1 C3 H3A 109.5 . . ?
Sc1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Sc1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Sc2 C4 H4A 109.5 . . ?
Sc2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Sc2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C9 108.5(4) . . ?
C6 C5 C10 125.5(4) . . ?
C9 C5 C10 125.9(4) . . ?
C6 C5 Sc1 73.2(2) . . ?
C9 C5 Sc1 73.1(2) . . ?
C10 C5 Sc1 122.3(3) . . ?
C5 C6 C7 107.4(4) . . ?
C5 C6 C11 126.1(4) . . ?
C7 C6 C11 126.2(4) . . ?
C5 C6 Sc1 73.5(3) . . ?
C7 C6 Sc1 73.5(3) . . ?
C11 C6 Sc1 123.1(3) . . ?
C8 C7 C6 108.1(4) . . ?
C8 C7 C12 127.5(4) . . ?
C6 C7 C12 124.1(4) . . ?
C8 C7 Sc1 72.9(3) . . ?
C6 C7 Sc1 73.1(3) . . ?
C12 C7 Sc1 124.6(3) . . ?
C9 C8 C7 108.4(4) . . ?
C9 C8 C13 124.9(4) . . ?
C7 C8 C13 126.7(4) . . ?
C9 C8 Sc1 73.5(2) . . ?
C7 C8 Sc1 73.9(2) . . ?
C13 C8 Sc1 120.3(3) . . ?
C8 C9 C5 107.6(4) . . ?
C8 C9 C14 126.0(4) . . ?
C5 C9 C14 126.2(4) . . ?
C8 C9 Sc1 73.2(2) . . ?
C5 C9 Sc1 73.6(2) . . ?
C14 C9 Sc1 123.1(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C19 107.8(4) . . ?
C16 C15 C20 125.9(4) . . ?
C19 C15 C20 126.1(4) . . ?
C16 C15 Sc2 73.7(3) . . ?
C19 C15 Sc2 74.0(3) . . ?
C20 C15 Sc2 120.6(3) . . ?
C17 C16 C15 107.9(4) . . ?
C17 C16 C21 126.1(4) . . ?
C15 C16 C21 125.9(4) . . ?
C17 C16 Sc2 72.8(2) . . ?
C15 C16 Sc2 72.9(2) . . ?
C21 C16 Sc2 123.3(3) . . ?
C16 C17 C18 108.3(4) . . ?
C16 C17 C22 125.7(4) . . ?
C18 C17 C22 125.8(4) . . ?
C16 C17 Sc2 73.8(3) . . ?
C18 C17 Sc2 73.6(3) . . ?
C22 C17 Sc2 121.2(3) . . ?
C19 C18 C17 107.9(4) . . ?
C19 C18 C23 125.0(4) . . ?
C17 C18 C23 126.9(4) . . ?
C19 C18 Sc2 73.9(3) . . ?
C17 C18 Sc2 72.8(3) . . ?
C23 C18 Sc2 123.3(3) . . ?
C18 C19 C15 108.1(4) . . ?
C18 C19 C24 125.0(4) . . ?
C15 C19 C24 126.8(4) . . ?
C18 C19 Sc2 73.0(3) . . ?
C15 C19 Sc2 72.4(3) . . ?
C24 C19 Sc2 124.0(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 Sc1 C2 101.69(19) . . ?
C3 Sc1 C1 103.0(2) . . ?
C2 Sc1 C1 95.39(17) . . ?
C3 Sc1 C8 97.42(17) . . ?
C2 Sc1 C8 147.66(17) . . ?
C1 Sc1 C8 105.46(18) . . ?
C3 Sc1 C9 89.23(17) . . ?
C2 Sc1 C9 120.84(17) . . ?
C1 Sc1 C9 138.72(18) . . ?
C8 Sc1 C9 33.32(15) . . ?
C3 Sc1 C6 144.67(16) . . ?
C2 Sc1 C6 95.50(17) . . ?
C1 Sc1 C6 105.83(19) . . ?
C8 Sc1 C6 55.43(14) . . ?
C9 Sc1 C6 55.54(15) . . ?
C3 Sc1 C5 114.36(17) . . ?
C2 Sc1 C5 93.04(16) . . ?
C1 Sc1 C5 139.00(19) . . ?
C8 Sc1 C5 55.11(14) . . ?
C9 Sc1 C5 33.33(14) . . ?
C6 Sc1 C5 33.31(14) . . ?
C3 Sc1 C7 129.70(17) . . ?
C2 Sc1 C7 126.13(18) . . ?
C1 Sc1 C7 88.46(18) . . ?
C8 Sc1 C7 33.24(15) . . ?
C9 Sc1 C7 55.25(15) . . ?
C6 Sc1 C7 33.40(14) . . ?
C5 Sc1 C7 55.04(14) . . ?
C3 Sc1 Sc2 106.52(13) . . ?
C2 Sc1 Sc2 48.02(12) . . ?
C1 Sc1 Sc2 47.44(13) . . ?
C8 Sc1 Sc2 146.88(12) . . ?
C9 Sc1 Sc2 161.81(11) . . ?
C6 Sc1 Sc2 107.93(10) . . ?
C5 Sc1 Sc2 128.67(11) . . ?
C7 Sc1 Sc2 116.36(11) . . ?
C3 Sc1 H1C 92.4(12) . . ?
C2 Sc1 H1C 119.4(5) . . ?
C1 Sc1 H1C 24.5(4) . . ?
C8 Sc1 H1C 85.2(9) . . ?
C9 Sc1 H1C 117.9(8) . . ?
C6 Sc1 H1C 105.7(14) . . ?
C5 Sc1 H1C 133.2(13) . . ?
C7 Sc1 H1C 78.2(13) . . ?
Sc2 Sc1 H1C 71.4(5) . . ?
C4 Sc2 C1 101.9(2) . . ?
C4 Sc2 C2 100.92(19) . . ?
C1 Sc2 C2 95.02(17) . . ?
C4 Sc2 C17 105.60(17) . . ?
C1 Sc2 C17 147.3(2) . . ?
C2 Sc2 C17 96.79(16) . . ?
C4 Sc2 C15 104.24(17) . . ?
C1 Sc2 C15 100.79(18) . . ?
C2 Sc2 C15 146.62(17) . . ?
C17 Sc2 C15 55.48(16) . . ?
C4 Sc2 C16 87.55(17) . . ?
C1 Sc2 C16 133.25(17) . . ?
C2 Sc2 C16 128.37(16) . . ?
C17 Sc2 C16 33.34(14) . . ?
C15 Sc2 C16 33.43(14) . . ?
C4 Sc2 C18 139.05(16) . . ?
C1 Sc2 C18 115.96(19) . . ?
C2 Sc2 C18 91.09(16) . . ?
C17 Sc2 C18 33.63(14) . . ?
C15 Sc2 C18 55.57(15) . . ?
C16 Sc2 C18 55.55(15) . . ?
C4 Sc2 C19 137.81(16) . . ?
C1 Sc2 C19 92.27(19) . . ?
C2 Sc2 C19 117.32(17) . . ?
C17 Sc2 C19 55.27(15) . . ?
C15 Sc2 C19 33.64(14) . . ?
C16 Sc2 C19 55.41(15) . . ?
C18 Sc2 C19 33.08(14) . . ?
C4 Sc2 Sc1 109.06(13) . . ?
C1 Sc2 Sc1 47.69(13) . . ?
C2 Sc2 Sc1 47.39(11) . . ?
C17 Sc2 Sc1 133.69(11) . . ?
C15 Sc2 Sc1 137.77(12) . . ?
C16 Sc2 Sc1 163.15(12) . . ?
C18 Sc2 Sc1 107.80(10) . . ?
C19 Sc2 Sc1 109.79(10) . . ?
C4 Sc2 H2B 99.5(13) . . ?
C1 Sc2 H2B 118.3(5) . . ?
C2 Sc2 H2B 23.8(4) . . ?
C17 Sc2 H2B 74.2(6) . . ?
C15 Sc2 H2B 128.3(8) . . ?
C16 Sc2 H2B 104.7(5) . . ?
C18 Sc2 H2B 76.5(11) . . ?
C19 Sc2 H2B 108.3(12) . . ?
Sc1 Sc2 H2B 70.6(5) . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.081

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_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_CT1215
_database_code_depnum_ccdc_archive 'CCDC 2034370'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?

_chemical_name_common            '[(Cp*)Sc]3(CH)'

_chemical_melting_point          ?

_chemical_formula_moiety         'C31 H46 Br3 Sc3'

_chemical_formula_sum            'C31 H46 Br3 Sc3'

_chemical_formula_weight         793.29



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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_space_group_crystal_system      trigonal

_space_group_IT_number           146

_space_group_name_H-M_alt        'R 3 :H'

_space_group_name_Hall           'R 3'



_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'



_cell_length_a                   19.234(5)

_cell_length_b                   19.234(5)

_cell_length_c                   8.042(5)

_cell_angle_alpha                90.000(5)

_cell_angle_beta                 90.000(5)

_cell_angle_gamma                120.000(5)

_cell_volume                     2577(2)

_cell_formula_units_Z            3

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    3149

_cell_measurement_theta_min      2.81

_cell_measurement_theta_max      27.85



_exptl_crystal_description       Block

_exptl_crystal_colour            Yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    1.534

_exptl_crystal_F_000             1200

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.150

_exptl_crystal_size_mid          0.120

_exptl_crystal_size_min          0.080

_exptl_absorpt_coefficient_mu    4.083

_shelx_estimated_absorpt_T_min   0.579

_shelx_estimated_absorpt_T_max   0.736

_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.561

_exptl_absorpt_correction_T_max  0.721

_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            3948

_diffrn_reflns_av_unetI/netI     0.0744

_diffrn_reflns_av_R_equivalents  0.0502

_diffrn_reflns_limit_h_min       -22

_diffrn_reflns_limit_h_max       20

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       22

_diffrn_reflns_limit_l_min       -9

_diffrn_reflns_limit_l_max       9

_diffrn_reflns_theta_min         3.522

_diffrn_reflns_theta_max         24.996

_diffrn_reflns_theta_full        24.996

_diffrn_measured_fraction_theta_max 0.972

_diffrn_measured_fraction_theta_full 0.972

_diffrn_reflns_Laue_measured_fraction_max 0.972

_diffrn_reflns_Laue_measured_fraction_full 0.972

_diffrn_reflns_point_group_measured_fraction_max 0.854

_diffrn_reflns_point_group_measured_fraction_full 0.854

_reflns_number_total             1741

_reflns_number_gt                1548

_reflns_threshold_expression     'I > 2σ(I)'

_reflns_Friedel_coverage         0.759

_reflns_Friedel_fraction_max     0.737

_reflns_Friedel_fraction_full    0.737



_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. 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, 2012)'

_refine_special_details          
;

 Refined as a 2-component inversion twin.

;

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     ?

_atom_sites_solution_secondary   ?

_atom_sites_solution_hydrogens   mixed

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_abs_structure_details 
;

 Refined as an inversion twin.

;

_refine_ls_abs_structure_Flack   0.48(2)

_chemical_absolute_configuration ?

_refine_ls_number_reflns         1741

_refine_ls_number_parameters     116

_refine_ls_number_restraints     1

_refine_ls_R_factor_all          0.0405

_refine_ls_R_factor_gt           0.0353

_refine_ls_wR_factor_ref         0.0759

_refine_ls_wR_factor_gt          0.0747

_refine_ls_goodness_of_fit_ref   0.943

_refine_ls_restrained_S_all      0.943

_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 0.666667 0.333333 0.6152(17) 0.020(3) Uani 1 3 d S T P . .
C2 C 0.7033(5) 0.1834(5) 0.4915(11) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.6624(5) 0.1263(5) 0.6124(10) 0.0289(19) Uani 1 1 d . . . . .
C4 C 0.7151(5) 0.1366(5) 0.7432(11) 0.033(2) Uani 1 1 d . . . . .
C5 C 0.7913(5) 0.2011(5) 0.7000(12) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.7860(5) 0.2308(5) 0.5444(12) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.6734(8) 0.1904(7) 0.3236(13) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.715933 0.236955 0.265040 0.088 Uiso 1 1 calc R U . . .
H7B H 0.658357 0.141604 0.259239 0.088 Uiso 1 1 calc R U . . .
H7C H 0.626524 0.197157 0.336919 0.088 Uiso 1 1 calc R U . . .
C8 C 0.5756(6) 0.0603(6) 0.6046(14) 0.053(3) Uani 1 1 d . . . . .
H8A H 0.551938 0.064075 0.499434 0.080 Uiso 1 1 calc R U . . .
H8B H 0.546030 0.066137 0.697692 0.080 Uiso 1 1 calc R U . . .
H8C H 0.572592 0.008029 0.611548 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6922(7) 0.0862(6) 0.8951(12) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.739122 0.105012 0.967797 0.080 Uiso 1 1 calc R U . . .
H9B H 0.649708 0.090183 0.953870 0.080 Uiso 1 1 calc R U . . .
H9C H 0.672740 0.030215 0.863907 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8676(6) 0.2281(7) 0.8064(16) 0.066(4) Uani 1 1 d . . . . .
H10A H 0.853216 0.196768 0.909495 0.099 Uiso 1 1 calc R U . . .
H10B H 0.906373 0.219528 0.743983 0.099 Uiso 1 1 calc R U . . .
H10C H 0.891412 0.285254 0.833340 0.099 Uiso 1 1 calc R U . . .
C11 C 0.8540(7) 0.2945(6) 0.4488(13) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.833974 0.304032 0.344087 0.094 Uiso 1 1 calc R U . . .
H11B H 0.879669 0.344144 0.514197 0.094 Uiso 1 1 calc R U . . .
H11C H 0.893212 0.277509 0.424810 0.094 Uiso 1 1 calc R U . . .
Sc1 Sc 0.70123(8) 0.25603(8) 0.73203(18) 0.0225(4) Uani 1 1 d . . . . .
Br1 Br 0.80467(5) 0.37460(5) 0.92564(11) 0.0316(2) Uani 1 1 d . . . . .
H1 H 0.666667 0.333333 0.473(16) 0.02(3) Uiso 1 3 d S . P . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag






































C1 Sc1 2.127(6) . ?
C1 Sc1 2.127(6) 2_655 ?
C1 Sc1 2.127(6) 3_665 ?
C1 H1 1.14(13) . ?
C2 C3 1.381(11) . ?
C2 C6 1.447(12) . ?
C2 C7 1.499(13) . ?
C2 Sc1 2.398(9) . ?
C3 C4 1.404(12) . ?
C3 C8 1.510(13) . ?
C3 Sc1 2.418(7) . ?
C4 C5 1.411(13) . ?
C4 C9 1.482(12) . ?
C4 Sc1 2.443(8) . ?
C5 C6 1.400(13) . ?
C5 C10 1.546(13) . ?
C5 Sc1 2.454(8) . ?
C6 C11 1.484(12) . ?
C6 Sc1 2.442(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Sc1 Br1 2.6546(18) . ?
Sc1 Br1 2.6863(18) 3_665 ?
Sc1 Sc1 3.305(3) 3_665 ?
Sc1 Sc1 3.305(3) 2_655 ?



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
















































































































Sc1 C1 Sc1 102.0(4) . 2_655 ?
Sc1 C1 Sc1 102.0(4) . 3_665 ?
Sc1 C1 Sc1 102.0(4) 2_655 3_665 ?
Sc1 C1 H1 116.2(3) . . ?
Sc1 C1 H1 116.2(3) 2_655 . ?
Sc1 C1 H1 116.2(3) 3_665 . ?
C3 C2 C6 107.7(8) . . ?
C3 C2 C7 127.9(9) . . ?
C6 C2 C7 123.9(9) . . ?
C3 C2 Sc1 74.1(5) . . ?
C6 C2 Sc1 74.3(5) . . ?
C7 C2 Sc1 123.7(6) . . ?
C2 C3 C4 109.3(8) . . ?
C2 C3 C8 126.1(8) . . ?
C4 C3 C8 124.5(8) . . ?
C2 C3 Sc1 72.6(5) . . ?
C4 C3 Sc1 74.2(4) . . ?
C8 C3 Sc1 121.7(6) . . ?
C3 C4 C5 107.4(8) . . ?
C3 C4 C9 124.6(8) . . ?
C5 C4 C9 128.0(8) . . ?
C3 C4 Sc1 72.2(4) . . ?
C5 C4 Sc1 73.7(5) . . ?
C9 C4 Sc1 120.6(6) . . ?
C6 C5 C4 108.8(8) . . ?
C6 C5 C10 127.4(9) . . ?
C4 C5 C10 123.6(9) . . ?
C6 C5 Sc1 72.9(5) . . ?
C4 C5 Sc1 72.8(5) . . ?
C10 C5 Sc1 123.5(6) . . ?
C5 C6 C2 106.7(8) . . ?
C5 C6 C11 125.9(10) . . ?
C2 C6 C11 127.3(9) . . ?
C5 C6 Sc1 73.8(5) . . ?
C2 C6 Sc1 71.0(5) . . ?
C11 C6 Sc1 123.8(6) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 Sc1 C2 98.8(4) . . ?
C1 Sc1 C3 120.2(4) . . ?
C2 Sc1 C3 33.3(3) . . ?
C1 Sc1 C4 153.2(4) . . ?
C2 Sc1 C4 56.0(3) . . ?
C3 Sc1 C4 33.6(3) . . ?
C1 Sc1 C5 142.2(4) . . ?
C2 Sc1 C5 56.2(3) . . ?
C3 Sc1 C5 55.5(3) . . ?
C4 Sc1 C5 33.5(3) . . ?
C1 Sc1 C6 109.8(4) . . ?
C2 Sc1 C6 34.8(3) . . ?
C3 Sc1 C6 56.0(3) . . ?
C4 Sc1 C6 55.8(3) . . ?
C5 Sc1 C6 33.2(3) . . ?
C1 Sc1 Br1 91.2(2) . . ?
C2 Sc1 Br1 138.6(2) . . ?
C3 Sc1 Br1 146.3(2) . . ?
C4 Sc1 Br1 113.5(2) . . ?
C5 Sc1 Br1 92.5(2) . . ?
C6 Sc1 Br1 104.2(2) . . ?
C1 Sc1 Br1 90.3(2) . 3_665 ?
C2 Sc1 Br1 120.0(2) . 3_665 ?
C3 Sc1 Br1 92.5(2) . 3_665 ?
C4 Sc1 Br1 95.2(2) . 3_665 ?
C5 Sc1 Br1 125.9(2) . 3_665 ?
C6 Sc1 Br1 148.0(2) . 3_665 ?
Br1 Sc1 Br1 99.86(7) . 3_665 ?
C1 Sc1 Sc1 39.0(2) . 3_665 ?
C2 Sc1 Sc1 114.2(2) . 3_665 ?
C3 Sc1 Sc1 113.2(2) . 3_665 ?
C4 Sc1 Sc1 137.8(2) . 3_665 ?
C5 Sc1 Sc1 168.7(2) . 3_665 ?
C6 Sc1 Sc1 141.8(2) . 3_665 ?
Br1 Sc1 Sc1 98.75(4) . 3_665 ?
Br1 Sc1 Sc1 51.34(4) 3_665 3_665 ?
C1 Sc1 Sc1 39.0(2) . 2_655 ?
C2 Sc1 Sc1 125.0(2) . 2_655 ?
C3 Sc1 Sc1 156.1(2) . 2_655 ?
C4 Sc1 Sc1 162.0(2) . 2_655 ?
C5 Sc1 Sc1 129.3(2) . 2_655 ?
C6 Sc1 Sc1 113.3(2) . 2_655 ?
Br1 Sc1 Sc1 52.20(5) . 2_655 ?
Br1 Sc1 Sc1 98.09(4) 3_665 2_655 ?
Sc1 Sc1 Sc1 60.0 3_665 2_655 ?
Sc1 Br1 Sc1 76.46(7) . 2_655 ?



_refine_diff_density_max         0.540

_refine_diff_density_min         -0.305

_refine_diff_density_rms         0.085




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_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_Deng03-2020
_database_code_depnum_ccdc_archive 'CCDC 2034373'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?

_chemical_name_common            '[(Cp*)Sc(OMe)]3(CH)'

_chemical_melting_point          ?

_chemical_formula_moiety         'C34  H55  O3  Sc3'

_chemical_formula_sum            'C34 H55 O3 Sc3'

_chemical_formula_weight         646.66



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      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                   8.4677(5)

_cell_length_b                   11.4252(6)

_cell_length_c                   18.6662(9)

_cell_angle_alpha                90.449(2)

_cell_angle_beta                 90.296(2)

_cell_angle_gamma                100.656(2)

_cell_volume                     1774.63(16)

_cell_formula_units_Z            2

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    9934

_cell_measurement_theta_min      2.45

_cell_measurement_theta_max      30.16



_exptl_crystal_description       BLock

_exptl_crystal_colour            Yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'

_exptl_crystal_density_diffrn    1.210

_exptl_crystal_F_000             692

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.150

_exptl_crystal_size_mid          0.130

_exptl_crystal_size_min          0.120

_exptl_absorpt_coefficient_mu    0.586

_shelx_estimated_absorpt_T_min   0.917

_shelx_estimated_absorpt_T_max   0.933

_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.916

_exptl_absorpt_correction_T_max  0.932

_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            61814

_diffrn_reflns_av_unetI/netI     0.0490

_diffrn_reflns_av_R_equivalents  0.1025

_diffrn_reflns_limit_h_min       -10

_diffrn_reflns_limit_h_max       10

_diffrn_reflns_limit_k_min       -13

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -22

_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         2.182

_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             6187

_reflns_number_gt                5179

_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, 2012)'

_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)+(0.1063P)²+1.9915P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     iterative

_atom_sites_solution_secondary   iterative

_atom_sites_solution_hydrogens   mixed

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_number_reflns         6187

_refine_ls_number_parameters     365

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0692

_refine_ls_R_factor_gt           0.0581

_refine_ls_wR_factor_ref         0.1733

_refine_ls_wR_factor_gt          0.1595

_refine_ls_goodness_of_fit_ref   1.022

_refine_ls_restrained_S_all      1.022

_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 0.9099(4) 0.2107(3) 0.25082(15) 0.0228(6) Uani 1 1 d . . . . .
C2 C 0.4709(5) 0.1539(4) 0.3685(2) 0.0500(10) Uani 1 1 d . . . . .
H2A H 0.466015 0.219110 0.402310 0.075 Uiso 1 1 calc R U . . .
H2B H 0.395981 0.157322 0.328670 0.075 Uiso 1 1 calc R U . . .
H2C H 0.441199 0.077514 0.392990 0.075 Uiso 1 1 calc R U . . .
C3 C 0.4498(5) 0.0858(4) 0.1574(2) 0.0542(11) Uani 1 1 d . . . . .
H3A H 0.435702 0.123777 0.111503 0.081 Uiso 1 1 calc R U . . .
H3B H 0.414864 -0.000578 0.152498 0.081 Uiso 1 1 calc R U . . .
H3C H 0.385316 0.116404 0.194088 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5662(5) 0.4413(4) 0.2252(2) 0.0545(11) Uani 1 1 d . . . . .
H4A H 0.554305 0.483102 0.270294 0.082 Uiso 1 1 calc R U . . .
H4B H 0.592854 0.499388 0.186739 0.082 Uiso 1 1 calc R U . . .
H4C H 0.465172 0.387307 0.213459 0.082 Uiso 1 1 calc R U . . .
C10 C 1.0443(4) 0.4376(3) 0.37687(18) 0.0323(7) Uani 1 1 d . . . . .
C11 C 0.9727(5) 0.3587(3) 0.43020(18) 0.0395(9) Uani 1 1 d . . . . .
C12 C 0.8260(5) 0.3895(3) 0.44914(18) 0.0416(9) Uani 1 1 d . . . . .
C13 C 0.8045(4) 0.4879(3) 0.4074(2) 0.0396(9) Uani 1 1 d . . . . .
C14 C 0.9401(4) 0.5182(3) 0.36260(18) 0.0322(7) Uani 1 1 d . . . . .
C15 C 1.2050(5) 0.4391(4) 0.3431(3) 0.0561(11) Uani 1 1 d . . . . .
H15A H 1.225422 0.502938 0.307669 0.084 Uiso 1 1 calc R U . . .
H15B H 1.288944 0.453072 0.380126 0.084 Uiso 1 1 calc R U . . .
H15C H 1.205554 0.362376 0.319374 0.084 Uiso 1 1 calc R U . . .
C16 C 1.0446(7) 0.2609(4) 0.4638(3) 0.0669(14) Uani 1 1 d . . . . .
H16A H 1.147739 0.257271 0.441129 0.100 Uiso 1 1 calc R U . . .
H16B H 1.061623 0.277300 0.515164 0.100 Uiso 1 1 calc R U . . .
H16C H 0.971259 0.184514 0.457009 0.100 Uiso 1 1 calc R U . . .
C17 C 0.7184(7) 0.3289(5) 0.5075(2) 0.0713(16) Uani 1 1 d . . . . .
H17A H 0.622600 0.365321 0.511107 0.107 Uiso 1 1 calc R U . . .
H17B H 0.685983 0.244009 0.495811 0.107 Uiso 1 1 calc R U . . .
H17C H 0.776648 0.338029 0.553244 0.107 Uiso 1 1 calc R U . . .
C18 C 0.6650(5) 0.5509(5) 0.4143(3) 0.0669(14) Uani 1 1 d . . . . .
H18A H 0.676381 0.616087 0.379802 0.100 Uiso 1 1 calc R U . . .
H18B H 0.564897 0.494587 0.404527 0.100 Uiso 1 1 calc R U . . .
H18C H 0.662557 0.583098 0.462979 0.100 Uiso 1 1 calc R U . . .
C19 C 0.9689(6) 0.6194(3) 0.3103(2) 0.0554(11) Uani 1 1 d . . . . .
H19A H 1.071615 0.620686 0.286115 0.083 Uiso 1 1 calc R U . . .
H19B H 0.881832 0.608627 0.274697 0.083 Uiso 1 1 calc R U . . .
H19C H 0.971937 0.694893 0.336069 0.083 Uiso 1 1 calc R U . . .
C20 C 0.8780(4) -0.0839(3) 0.32161(19) 0.0332(7) Uani 1 1 d . . . . .
C21 C 0.7242(4) -0.1076(3) 0.35264(18) 0.0331(8) Uani 1 1 d . . . . .
C22 C 0.6111(4) -0.1517(3) 0.2982(2) 0.0344(8) Uani 1 1 d . . . . .
C23 C 0.6963(5) -0.1543(3) 0.23340(19) 0.0379(8) Uani 1 1 d . . . . .
C24 C 0.8599(5) -0.1123(3) 0.24773(19) 0.0369(8) Uani 1 1 d . . . . .
C25 C 1.0345(5) -0.0413(4) 0.3606(3) 0.0555(12) Uani 1 1 d . . . . .
H25A H 1.123175 -0.031937 0.326311 0.083 Uiso 1 1 calc R U . . .
H25B H 1.031896 0.035499 0.383866 0.083 Uiso 1 1 calc R U . . .
H25C H 1.050234 -0.099646 0.396846 0.083 Uiso 1 1 calc R U . . .
C26 C 0.6864(6) -0.0918(4) 0.4308(2) 0.0541(11) Uani 1 1 d . . . . .
H26A H 0.570314 -0.114564 0.438090 0.081 Uiso 1 1 calc R U . . .
H26B H 0.742512 -0.142292 0.460043 0.081 Uiso 1 1 calc R U . . .
H26C H 0.722000 -0.008216 0.444919 0.081 Uiso 1 1 calc R U . . .
C27 C 0.4338(5) -0.1931(4) 0.3089(3) 0.0611(13) Uani 1 1 d . . . . .
H27A H 0.382526 -0.219274 0.262899 0.092 Uiso 1 1 calc R U . . .
H27B H 0.416527 -0.259699 0.342529 0.092 Uiso 1 1 calc R U . . .
H27C H 0.386882 -0.127464 0.328387 0.092 Uiso 1 1 calc R U . . .
C28 C 0.6238(7) -0.1976(4) 0.1618(2) 0.0627(13) Uani 1 1 d . . . . .
H28A H 0.507207 -0.221886 0.166593 0.094 Uiso 1 1 calc R U . . .
H28B H 0.647334 -0.133231 0.126833 0.094 Uiso 1 1 calc R U . . .
H28C H 0.669880 -0.265673 0.145433 0.094 Uiso 1 1 calc R U . . .
C29 C 0.9968(6) -0.1052(4) 0.1959(3) 0.0642(13) Uani 1 1 d . . . . .
H29A H 1.098091 -0.072238 0.220395 0.096 Uiso 1 1 calc R U . . .
H29B H 1.001285 -0.185085 0.177515 0.096 Uiso 1 1 calc R U . . .
H29C H 0.980266 -0.053539 0.155894 0.096 Uiso 1 1 calc R U . . .
C30 C 0.9699(4) 0.2581(3) 0.05968(17) 0.0333(8) Uani 1 1 d . . . . .
C31 C 0.8138(4) 0.2318(3) 0.03048(17) 0.0329(7) Uani 1 1 d . . . . .
C32 C 0.7431(4) 0.3342(3) 0.03738(16) 0.0320(7) Uani 1 1 d . . . . .
C33 C 0.8572(4) 0.4248(3) 0.07071(16) 0.0317(7) Uani 1 1 d . . . . .
C34 C 0.9977(4) 0.3776(3) 0.08499(17) 0.0344(8) Uani 1 1 d . . . . .
C35 C 1.0886(6) 0.1761(5) 0.0601(3) 0.0607(12) Uani 1 1 d . . . . .
H35A H 1.188115 0.215846 0.083639 0.091 Uiso 1 1 calc R U . . .
H35B H 1.043888 0.103590 0.086218 0.091 Uiso 1 1 calc R U . . .
H35C H 1.111699 0.155290 0.010711 0.091 Uiso 1 1 calc R U . . .
C36 C 0.7364(6) 0.1165(4) -0.0047(2) 0.0568(11) Uani 1 1 d . . . . .
H36A H 0.627328 0.121894 -0.020344 0.085 Uiso 1 1 calc R U . . .
H36B H 0.799846 0.100997 -0.046343 0.085 Uiso 1 1 calc R U . . .
H36C H 0.731579 0.051391 0.029530 0.085 Uiso 1 1 calc R U . . .
C37 C 0.5771(5) 0.3447(4) 0.0119(2) 0.0507(10) Uani 1 1 d . . . . .
H37A H 0.523945 0.268550 -0.009136 0.076 Uiso 1 1 calc R U . . .
H37B H 0.514199 0.365129 0.052459 0.076 Uiso 1 1 calc R U . . .
H37C H 0.585299 0.407109 -0.024351 0.076 Uiso 1 1 calc R U . . .
C38 C 0.8386(6) 0.5511(3) 0.0854(2) 0.0519(11) Uani 1 1 d . . . . .
H38A H 0.730678 0.561416 0.070883 0.078 Uiso 1 1 calc R U . . .
H38B H 0.853910 0.568525 0.136753 0.078 Uiso 1 1 calc R U . . .
H38C H 0.918998 0.605572 0.058266 0.078 Uiso 1 1 calc R U . . .
C39 C 1.1503(5) 0.4446(5) 0.1178(2) 0.0624(13) Uani 1 1 d . . . . .
H39A H 1.228527 0.391553 0.121834 0.094 Uiso 1 1 calc R U . . .
H39B H 1.194124 0.512318 0.087453 0.094 Uiso 1 1 calc R U . . .
H39C H 1.127896 0.473611 0.165533 0.094 Uiso 1 1 calc R U . . .
O1 O 0.6289(3) 0.16501(19) 0.34164(11) 0.0277(5) Uani 1 1 d . . . . .
O2 O 0.6134(3) 0.11147(19) 0.17771(12) 0.0296(5) Uani 1 1 d . . . . .
O3 O 0.6900(3) 0.37520(19) 0.23239(11) 0.0277(5) Uani 1 1 d . . . . .
Sc1 Sc 0.79858(7) 0.31902(5) 0.32305(3) 0.02225(18) Uani 1 1 d . . . . .
Sc2 Sc 0.72441(7) 0.05874(5) 0.26854(3) 0.02360(19) Uani 1 1 d . . . . .
Sc3 Sc 0.78333(7) 0.26566(5) 0.16075(3) 0.02308(18) Uani 1 1 d . . . . .
H1 H 1.031(5) 0.221(4) 0.258(2) 0.053(12) Uiso 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 Sc2 2.144(3) . ?
C1 Sc3 2.149(3) . ?
C1 Sc1 2.158(3) . ?
C2 O1 1.415(4) . ?
C3 O2 1.411(4) . ?
C4 O3 1.407(4) . ?
C10 C11 1.411(5) . ?
C10 C14 1.413(5) . ?
C10 C15 1.500(5) . ?
C10 Sc1 2.467(3) . ?
C11 C12 1.398(6) . ?
C11 C16 1.507(6) . ?
C11 Sc1 2.467(3) . ?
C12 C13 1.412(6) . ?
C12 C17 1.511(5) . ?
C12 Sc1 2.477(3) . ?
C13 C14 1.416(5) . ?
C13 C18 1.497(6) . ?
C13 Sc1 2.474(3) . ?
C14 C19 1.506(5) . ?
C14 Sc1 2.473(3) . ?
C20 C21 1.409(5) . ?
C20 C24 1.415(5) . ?
C20 C25 1.506(5) . ?
C20 Sc2 2.475(3) . ?
C21 C22 1.417(5) . ?
C21 C26 1.512(5) . ?
C21 Sc2 2.474(3) . ?
C22 C23 1.414(5) . ?
C22 C27 1.503(5) . ?
C22 Sc2 2.486(3) . ?
C23 C24 1.403(5) . ?
C23 C28 1.509(5) . ?
C23 Sc2 2.484(3) . ?
C24 C29 1.506(5) . ?
C24 Sc2 2.471(3) . ?
C30 C31 1.406(5) . ?
C30 C34 1.420(5) . ?
C30 C35 1.495(5) . ?
C30 Sc3 2.478(3) . ?
C31 C32 1.414(5) . ?
C31 C36 1.504(5) . ?
C31 Sc3 2.482(3) . ?
C32 C33 1.417(5) . ?
C32 C37 1.508(5) . ?
C32 Sc3 2.480(3) . ?
C33 C34 1.419(5) . ?
C33 C38 1.503(5) . ?
C33 Sc3 2.482(3) . ?
C34 C39 1.499(5) . ?
C34 Sc3 2.475(3) . ?
O1 Sc2 2.083(2) . ?
O1 Sc1 2.088(2) . ?
O2 Sc2 2.081(2) . ?
O2 Sc3 2.086(2) . ?
O3 Sc3 2.081(2) . ?
O3 Sc1 2.084(2) . ?
Sc1 Sc3 3.0829(8) . ?
Sc1 Sc2 3.0868(8) . ?
Sc2 Sc3 3.0879(8) . ?



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













































































































































































































































Sc2 C1 Sc3 91.99(12) . . ?
Sc2 C1 Sc1 91.69(12) . . ?
Sc3 C1 Sc1 91.40(12) . . ?
C11 C10 C14 107.8(3) . . ?
C11 C10 C15 126.3(4) . . ?
C14 C10 C15 125.8(4) . . ?
C11 C10 Sc1 73.39(18) . . ?
C14 C10 Sc1 73.58(17) . . ?
C15 C10 Sc1 120.5(2) . . ?
C12 C11 C10 108.5(3) . . ?
C12 C11 C16 125.4(4) . . ?
C10 C11 C16 126.1(4) . . ?
C12 C11 Sc1 74.0(2) . . ?
C10 C11 Sc1 73.39(18) . . ?
C16 C11 Sc1 120.8(2) . . ?
C11 C12 C13 108.1(3) . . ?
C11 C12 C17 124.0(4) . . ?
C13 C12 C17 127.9(4) . . ?
C11 C12 Sc1 73.18(19) . . ?
C13 C12 Sc1 73.32(19) . . ?
C17 C12 Sc1 121.8(2) . . ?
C12 C13 C14 108.0(3) . . ?
C12 C13 C18 124.4(4) . . ?
C14 C13 C18 127.6(4) . . ?
C12 C13 Sc1 73.55(19) . . ?
C14 C13 Sc1 73.29(18) . . ?
C18 C13 Sc1 121.6(3) . . ?
C13 C14 C10 107.6(3) . . ?
C13 C14 C19 126.0(4) . . ?
C10 C14 C19 126.4(4) . . ?
C13 C14 Sc1 73.44(18) . . ?
C10 C14 Sc1 73.17(17) . . ?
C19 C14 Sc1 120.0(2) . . ?
C21 C20 C24 107.7(3) . . ?
C21 C20 C25 126.2(4) . . ?
C24 C20 C25 126.0(4) . . ?
C21 C20 Sc2 73.41(18) . . ?
C24 C20 Sc2 73.22(19) . . ?
C25 C20 Sc2 121.1(2) . . ?
C20 C21 C22 108.1(3) . . ?
C20 C21 C26 126.0(3) . . ?
C22 C21 C26 125.8(4) . . ?
C20 C21 Sc2 73.50(18) . . ?
C22 C21 Sc2 73.85(18) . . ?
C26 C21 Sc2 119.8(2) . . ?
C21 C22 C23 107.7(3) . . ?
C21 C22 C27 125.5(4) . . ?
C23 C22 C27 126.7(4) . . ?
C21 C22 Sc2 72.94(17) . . ?
C23 C22 Sc2 73.41(18) . . ?
C27 C22 Sc2 121.5(2) . . ?
C24 C23 C22 108.1(3) . . ?
C24 C23 C28 126.1(4) . . ?
C22 C23 C28 125.7(4) . . ?
C24 C23 Sc2 73.03(19) . . ?
C22 C23 Sc2 73.52(19) . . ?
C28 C23 Sc2 120.4(2) . . ?
C23 C24 C20 108.3(3) . . ?
C23 C24 C29 127.0(4) . . ?
C20 C24 C29 124.6(4) . . ?
C23 C24 Sc2 74.1(2) . . ?
C20 C24 Sc2 73.52(19) . . ?
C29 C24 Sc2 121.5(2) . . ?
C31 C30 C34 108.1(3) . . ?
C31 C30 C35 125.7(4) . . ?
C34 C30 C35 126.1(4) . . ?
C31 C30 Sc3 73.67(18) . . ?
C34 C30 Sc3 73.25(18) . . ?
C35 C30 Sc3 121.6(2) . . ?
C30 C31 C32 108.4(3) . . ?
C30 C31 C36 126.2(4) . . ?
C32 C31 C36 125.4(4) . . ?
C30 C31 Sc3 73.40(18) . . ?
C32 C31 Sc3 73.38(18) . . ?
C36 C31 Sc3 121.0(2) . . ?
C33 C32 C31 107.8(3) . . ?
C33 C32 C37 126.6(3) . . ?
C31 C32 C37 125.6(3) . . ?
C33 C32 Sc3 73.50(17) . . ?
C31 C32 Sc3 73.50(18) . . ?
C37 C32 Sc3 120.0(2) . . ?
C34 C33 C32 108.0(3) . . ?
C34 C33 C38 125.2(3) . . ?
C32 C33 C38 126.8(4) . . ?
C34 C33 Sc3 73.11(17) . . ?
C32 C33 Sc3 73.33(17) . . ?
C38 C33 Sc3 121.7(2) . . ?
C33 C34 C30 107.7(3) . . ?
C33 C34 C39 125.8(4) . . ?
C30 C34 C39 126.5(4) . . ?
C33 C34 Sc3 73.63(18) . . ?
C30 C34 Sc3 73.45(18) . . ?
C39 C34 Sc3 120.8(2) . . ?
C2 O1 Sc2 130.1(2) . . ?
C2 O1 Sc1 129.1(2) . . ?
Sc2 O1 Sc1 95.47(9) . . ?
C3 O2 Sc2 129.2(2) . . ?
C3 O2 Sc3 129.1(2) . . ?
Sc2 O2 Sc3 95.66(9) . . ?
C4 O3 Sc3 131.7(2) . . ?
C4 O3 Sc1 131.2(2) . . ?
Sc3 O3 Sc1 95.51(9) . . ?
O3 Sc1 O1 97.40(9) . . ?
O3 Sc1 C1 86.31(10) . . ?
O1 Sc1 C1 86.10(10) . . ?
O3 Sc1 C10 122.00(11) . . ?
O1 Sc1 C10 140.46(10) . . ?
C1 Sc1 C10 98.60(11) . . ?
O3 Sc1 C11 151.78(11) . . ?
O1 Sc1 C11 107.88(11) . . ?
C1 Sc1 C11 107.30(13) . . ?
C10 Sc1 C11 33.22(12) . . ?
O3 Sc1 C14 96.75(10) . . ?
O1 Sc1 C14 149.90(11) . . ?
C1 Sc1 C14 121.25(12) . . ?
C10 Sc1 C14 33.25(11) . . ?
C11 Sc1 C14 55.02(11) . . ?
O3 Sc1 C13 102.60(12) . . ?
O1 Sc1 C13 117.22(11) . . ?
C1 Sc1 C13 153.08(12) . . ?
C10 Sc1 C13 55.05(12) . . ?
C11 Sc1 C13 54.80(13) . . ?
C14 Sc1 C13 33.27(12) . . ?
O3 Sc1 C12 133.59(12) . . ?
O1 Sc1 C12 96.62(10) . . ?
C1 Sc1 C12 138.68(13) . . ?
C10 Sc1 C12 54.92(12) . . ?
C11 Sc1 C12 32.85(13) . . ?
C14 Sc1 C12 55.05(11) . . ?
C13 Sc1 C12 33.13(13) . . ?
O3 Sc1 Sc3 42.21(6) . . ?
O1 Sc1 Sc3 90.53(6) . . ?
C1 Sc1 Sc3 44.18(8) . . ?
C10 Sc1 Sc3 119.98(8) . . ?
C11 Sc1 Sc3 145.97(10) . . ?
C14 Sc1 Sc3 117.44(8) . . ?
C13 Sc1 Sc3 140.05(10) . . ?
C12 Sc1 Sc3 172.40(9) . . ?
O3 Sc1 Sc2 90.76(6) . . ?
O1 Sc1 Sc2 42.20(6) . . ?
C1 Sc1 Sc2 43.97(8) . . ?
C10 Sc1 Sc2 131.12(8) . . ?
C11 Sc1 Sc2 116.35(9) . . ?
C14 Sc1 Sc2 163.09(9) . . ?
C13 Sc1 Sc2 157.63(10) . . ?
C12 Sc1 Sc2 127.38(9) . . ?
Sc3 Sc1 Sc2 60.066(18) . . ?
O1 Sc2 O2 96.78(9) . . ?
O1 Sc2 C1 86.60(10) . . ?
O2 Sc2 C1 86.23(10) . . ?
O1 Sc2 C24 148.00(10) . . ?
O2 Sc2 C24 113.86(11) . . ?
C1 Sc2 C24 103.71(12) . . ?
O1 Sc2 C21 94.84(10) . . ?
O2 Sc2 C21 143.91(10) . . ?
C1 Sc2 C21 128.57(12) . . ?
C24 Sc2 C21 54.94(12) . . ?
O1 Sc2 C20 115.40(11) . . ?
O2 Sc2 C20 147.07(11) . . ?
C1 Sc2 C20 101.74(11) . . ?
C24 Sc2 C20 33.26(12) . . ?
C21 Sc2 C20 33.09(12) . . ?
O1 Sc2 C22 106.87(11) . . ?
O2 Sc2 C22 110.78(10) . . ?
C1 Sc2 C22 156.22(12) . . ?
C24 Sc2 C22 54.80(12) . . ?
C21 Sc2 C22 33.21(11) . . ?
C20 Sc2 C22 54.95(11) . . ?
O1 Sc2 C23 139.56(11) . . ?
O2 Sc2 C23 96.24(10) . . ?
C1 Sc2 C23 132.39(13) . . ?
C24 Sc2 C23 32.89(12) . . ?
C21 Sc2 C23 54.91(12) . . ?
C20 Sc2 C23 54.87(11) . . ?
C22 Sc2 C23 33.07(12) . . ?
O1 Sc2 Sc1 42.33(6) . . ?
O2 Sc2 Sc1 90.28(6) . . ?
C1 Sc2 Sc1 44.34(8) . . ?
C24 Sc2 Sc1 140.30(9) . . ?
C21 Sc2 Sc1 120.35(8) . . ?
C20 Sc2 Sc1 117.84(8) . . ?
C22 Sc2 Sc1 146.15(9) . . ?
C23 Sc2 Sc1 172.57(9) . . ?
O1 Sc2 Sc3 90.49(6) . . ?
O2 Sc2 Sc3 42.23(6) . . ?
C1 Sc2 Sc3 44.07(8) . . ?
C24 Sc2 Sc3 118.13(8) . . ?
C21 Sc2 Sc3 170.70(9) . . ?
C20 Sc2 Sc3 137.65(8) . . ?
C22 Sc2 Sc3 150.69(9) . . ?
C23 Sc2 Sc3 123.66(8) . . ?
Sc1 Sc2 Sc3 59.904(18) . . ?
O3 Sc3 O2 97.18(9) . . ?
O3 Sc3 C1 86.62(10) . . ?
O2 Sc3 C1 85.98(10) . . ?
O3 Sc3 C34 112.55(11) . . ?
O2 Sc3 C34 148.84(11) . . ?
C1 Sc3 C34 104.25(11) . . ?
O3 Sc3 C30 145.66(10) . . ?
O2 Sc3 C30 116.03(11) . . ?
C1 Sc3 C30 103.40(11) . . ?
C34 Sc3 C30 33.31(12) . . ?
O3 Sc3 C32 108.41(10) . . ?
O2 Sc3 C32 107.68(10) . . ?
C1 Sc3 C32 157.66(12) . . ?
C34 Sc3 C32 55.15(11) . . ?
C30 Sc3 C32 54.94(11) . . ?
O3 Sc3 C33 93.98(10) . . ?
O2 Sc3 C33 140.41(10) . . ?
C1 Sc3 C33 132.65(11) . . ?
C34 Sc3 C33 33.27(12) . . ?
C30 Sc3 C33 55.03(11) . . ?
C32 Sc3 C33 33.18(11) . . ?
O3 Sc3 C31 141.47(10) . . ?
O2 Sc3 C31 95.88(10) . . ?
C1 Sc3 C31 130.42(12) . . ?
C34 Sc3 C31 54.96(11) . . ?
C30 Sc3 C31 32.93(11) . . ?
C32 Sc3 C31 33.12(12) . . ?
C33 Sc3 C31 54.88(11) . . ?
O3 Sc3 Sc1 42.28(6) . . ?
O2 Sc3 Sc1 90.30(6) . . ?
C1 Sc3 Sc1 44.42(8) . . ?
C34 Sc3 Sc1 117.77(8) . . ?
C30 Sc3 Sc1 138.86(8) . . ?
C32 Sc3 Sc1 148.57(9) . . ?
C33 Sc3 Sc1 122.04(8) . . ?
C31 Sc3 Sc1 171.73(9) . . ?
O3 Sc3 Sc2 90.78(6) . . ?
O2 Sc3 Sc2 42.11(6) . . ?
C1 Sc3 Sc2 43.94(8) . . ?
C34 Sc3 Sc2 140.91(9) . . ?
C30 Sc3 Sc2 119.35(8) . . ?
C32 Sc3 Sc2 147.35(8) . . ?
C33 Sc3 Sc2 173.98(9) . . ?
C31 Sc3 Sc2 122.16(8) . . ?
Sc1 Sc3 Sc2 60.030(18) . . ?



_refine_diff_density_max         0.613

_refine_diff_density_min         -0.655

_refine_diff_density_rms         0.091




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_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_Deng01-2020
_database_code_depnum_ccdc_archive 'CCDC 2034372'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?

_chemical_name_common            '[(Cp*)Sc](Br)2(CH)(CH2tBu)'

_chemical_melting_point          ?

_chemical_formula_moiety         'C36 H57 Br2 Sc3'

_chemical_formula_sum            'C36 H57 Br2 Sc3'

_chemical_formula_weight         784.51



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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   11.1532(7)

_cell_length_b                   11.2183(7)

_cell_length_c                   16.7650(9)

_cell_angle_alpha                98.580(2)

_cell_angle_beta                 97.778(2)

_cell_angle_gamma                110.900(2)

_cell_volume                     1896.9(2)

_cell_formula_units_Z            2

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    9813

_cell_measurement_theta_min      2.21

_cell_measurement_theta_max      25.97



_exptl_crystal_description       Block

_exptl_crystal_colour            Yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'

_exptl_crystal_density_diffrn    1.374

_exptl_crystal_F_000             812

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.150

_exptl_crystal_size_mid          0.130

_exptl_crystal_size_min          0.120

_exptl_absorpt_coefficient_mu    2.650

_shelx_estimated_absorpt_T_min   0.692

_shelx_estimated_absorpt_T_max   0.742

_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.679

_exptl_absorpt_correction_T_max  0.728

_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            80629

_diffrn_reflns_av_unetI/netI     0.0360

_diffrn_reflns_av_R_equivalents  0.0837

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -13

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -19

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         1.989

_diffrn_reflns_theta_max         24.999

_diffrn_reflns_theta_full        24.999

_diffrn_measured_fraction_theta_max 0.995

_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_Laue_measured_fraction_max 0.995

_diffrn_reflns_Laue_measured_fraction_full 0.995

_diffrn_reflns_point_group_measured_fraction_max 0.995

_diffrn_reflns_point_group_measured_fraction_full 0.995

_reflns_number_total             6653

_reflns_number_gt                5663

_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, 2012)'

_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)+(0.0676P)²+5.6676P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     iterative

_atom_sites_solution_secondary   iterative

_atom_sites_solution_hydrogens   mixed

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_number_reflns         6653

_refine_ls_number_parameters     365

_refine_ls_number_restraints     1

_refine_ls_R_factor_all          0.0581

_refine_ls_R_factor_gt           0.0485

_refine_ls_wR_factor_ref         0.1353

_refine_ls_wR_factor_gt          0.1274

_refine_ls_goodness_of_fit_ref   1.033

_refine_ls_restrained_S_all      1.033

_refine_ls_shift/su_max          0.006

_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 0.1698(4) 0.7244(4) 0.2066(3) 0.0223(8) Uani 1 1 d . . . . .
C2 C 0.1642(4) 0.6986(4) 0.3977(3) 0.0265(9) Uani 1 1 d D . . . .
C3 C 0.2467(5) 0.7757(5) 0.4841(3) 0.0346(10) Uani 1 1 d . . . . .
C4 C 0.3781(6) 0.7616(7) 0.4978(3) 0.0560(15) Uani 1 1 d . . . . .
H4A H 0.363555 0.669043 0.492502 0.084 Uiso 1 1 calc R U . . .
H4B H 0.427200 0.796633 0.456653 0.084 Uiso 1 1 calc R U . . .
H4C H 0.428184 0.809952 0.553142 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2692(6) 0.9198(5) 0.4923(3) 0.0526(14) Uani 1 1 d . . . . .
H5A H 0.184513 0.928836 0.483431 0.079 Uiso 1 1 calc R U . . .
H5B H 0.319331 0.968185 0.547638 0.079 Uiso 1 1 calc R U . . .
H5C H 0.318347 0.954866 0.451150 0.079 Uiso 1 1 calc R U . . .
C6 C 0.1733(6) 0.7247(6) 0.5515(3) 0.0537(14) Uani 1 1 d . . . . .
H6A H 0.088294 0.733250 0.543346 0.081 Uiso 1 1 calc R U . . .
H6B H 0.159553 0.632645 0.548019 0.081 Uiso 1 1 calc R U . . .
H6C H 0.225464 0.775875 0.605819 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4146(11) 0.9042(12) 0.0771(7) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
C11 C 0.4946(12) 1.0269(11) 0.1329(7) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
C12 C 0.4185(12) 1.0998(14) 0.1433(8) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
C13 C 0.2944(13) 1.0323(13) 0.0965(9) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
C14 C 0.2850(16) 0.9102(12) 0.0546(9) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
C15 C 0.4573(11) 0.7986(10) 0.0434(6) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
H15A H 0.382182 0.726441 0.006994 0.068 Uiso 0.546(10) 1 calc R U P A 2
H15B H 0.525515 0.833092 0.012206 0.068 Uiso 0.546(10) 1 calc R U P A 2
H15C H 0.492305 0.766884 0.088929 0.068 Uiso 0.546(10) 1 calc R U P A 2
C16 C 0.6386(10) 1.0645(10) 0.1685(6) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
H16A H 0.664542 0.991886 0.149957 0.068 Uiso 0.546(10) 1 calc R U P A 2
H16B H 0.690956 1.141711 0.149699 0.068 Uiso 0.546(10) 1 calc R U P A 2
H16C H 0.653562 1.084237 0.228796 0.068 Uiso 0.546(10) 1 calc R U P A 2
C17 C 0.4717(11) 1.2379(10) 0.1977(6) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
H17A H 0.563386 1.261768 0.224037 0.068 Uiso 0.546(10) 1 calc R U P A 2
H17B H 0.465946 1.300203 0.163574 0.068 Uiso 0.546(10) 1 calc R U P A 2
H17C H 0.419572 1.239844 0.240103 0.068 Uiso 0.546(10) 1 calc R U P A 2
C18 C 0.1875(11) 1.0852(11) 0.0858(6) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
H18A H 0.108397 1.018031 0.049584 0.068 Uiso 0.546(10) 1 calc R U P A 2
H18B H 0.168045 1.109882 0.139697 0.068 Uiso 0.546(10) 1 calc R U P A 2
H18C H 0.216920 1.162120 0.061357 0.068 Uiso 0.546(10) 1 calc R U P A 2
C19 C 0.1711(10) 0.8123(10) -0.0047(6) 0.0452(14) Uani 0.546(10) 1 d . . P A 2
H19A H 0.191026 0.736145 -0.024610 0.068 Uiso 0.546(10) 1 calc R U P A 2
H19B H 0.095786 0.785432 0.022056 0.068 Uiso 0.546(10) 1 calc R U P A 2
H19C H 0.150358 0.849816 -0.051352 0.068 Uiso 0.546(10) 1 calc R U P A 2
C10' C 0.4828(16) 0.9785(15) 0.1126(9) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
C11' C 0.4512(15) 1.0896(18) 0.1418(10) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
C12' C 0.3203(18) 1.0577(16) 0.1049(11) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
C13' C 0.2711(19) 0.9362(17) 0.0562(11) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
C14' C 0.3651(15) 0.8838(14) 0.0596(8) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
C15' C 0.3728(14) 0.7590(12) 0.0139(7) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
H15D H 0.458388 0.756547 0.034262 0.071 Uiso 0.454(10) 1 calc R U P A 1
H15E H 0.303236 0.682734 0.023473 0.071 Uiso 0.454(10) 1 calc R U P A 1
H15F H 0.361870 0.757599 -0.045246 0.071 Uiso 0.454(10) 1 calc R U P A 1
C16' C 0.6169(12) 0.9820(13) 0.1334(7) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
H16D H 0.672480 1.063807 0.172497 0.071 Uiso 0.454(10) 1 calc R U P A 1
H16E H 0.614932 0.907907 0.158345 0.071 Uiso 0.454(10) 1 calc R U P A 1
H16F H 0.652346 0.976790 0.083200 0.071 Uiso 0.454(10) 1 calc R U P A 1
C17' C 0.5395(14) 1.2147(12) 0.1992(7) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
H17D H 0.625934 1.211862 0.216108 0.071 Uiso 0.454(10) 1 calc R U P A 1
H17E H 0.548553 1.287389 0.171385 0.071 Uiso 0.454(10) 1 calc R U P A 1
H17F H 0.502212 1.227221 0.247980 0.071 Uiso 0.454(10) 1 calc R U P A 1
C18' C 0.2483(14) 1.1497(14) 0.1117(8) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
H18D H 0.304416 1.231358 0.150724 0.071 Uiso 0.454(10) 1 calc R U P A 1
H18E H 0.226554 1.168185 0.057523 0.071 Uiso 0.454(10) 1 calc R U P A 1
H18F H 0.167556 1.108792 0.131318 0.071 Uiso 0.454(10) 1 calc R U P A 1
C19' C 0.1346(13) 0.8681(13) 0.0007(7) 0.0475(17) Uani 0.454(10) 1 d . . P A 1
H19D H 0.124274 0.781018 -0.027690 0.071 Uiso 0.454(10) 1 calc R U P A 1
H19E H 0.067819 0.859981 0.034283 0.071 Uiso 0.454(10) 1 calc R U P A 1
H19F H 0.124242 0.919709 -0.040103 0.071 Uiso 0.454(10) 1 calc R U P A 1
C20 C -0.1494(4) 0.6611(5) 0.2112(3) 0.0350(10) Uani 1 1 d . . . . .
C21 C -0.1266(4) 0.7923(5) 0.2100(3) 0.0357(10) Uani 1 1 d . . . . .
C22 C -0.1160(4) 0.8589(5) 0.2911(3) 0.0329(10) Uani 1 1 d . . . . .
C23 C -0.1323(4) 0.7673(4) 0.3424(3) 0.0283(9) Uani 1 1 d . . . . .
C24 C -0.1528(4) 0.6449(4) 0.2929(3) 0.0312(9) Uani 1 1 d . . . . .
C25 C -0.1816(5) 0.5185(5) 0.3214(4) 0.0461(12) Uani 1 1 d . . . . .
H25A H -0.177738 0.534461 0.380930 0.069 Uiso 1 1 calc R U . . .
H25B H -0.269383 0.456306 0.292818 0.069 Uiso 1 1 calc R U . . .
H25C H -0.116526 0.482375 0.308947 0.069 Uiso 1 1 calc R U . . .
C26 C -0.1774(5) 0.5530(6) 0.1367(3) 0.0544(15) Uani 1 1 d . . . . .
H26A H -0.189515 0.470911 0.154610 0.082 Uiso 1 1 calc R U . . .
H26B H -0.257170 0.542861 0.098927 0.082 Uiso 1 1 calc R U . . .
H26C H -0.103443 0.575292 0.108450 0.082 Uiso 1 1 calc R U . . .
C27 C -0.1213(6) 0.8508(8) 0.1351(3) 0.0616(17) Uani 1 1 d . . . . .
H27A H -0.104001 0.943937 0.151289 0.092 Uiso 1 1 calc R U . . .
H27B H -0.051073 0.840107 0.109208 0.092 Uiso 1 1 calc R U . . .
H27C H -0.205354 0.806481 0.096000 0.092 Uiso 1 1 calc R U . . .
C28 C -0.1011(5) 0.9984(5) 0.3181(4) 0.0464(12) Uani 1 1 d . . . . .
H28A H -0.096146 1.018316 0.377685 0.070 Uiso 1 1 calc R U . . .
H28B H -0.020717 1.056811 0.304858 0.070 Uiso 1 1 calc R U . . .
H28C H -0.176783 1.011055 0.289324 0.070 Uiso 1 1 calc R U . . .
C29 C -0.1365(5) 0.7954(5) 0.4321(3) 0.0404(11) Uani 1 1 d . . . . .
H29A H -0.148632 0.716516 0.454006 0.061 Uiso 1 1 calc R U . . .
H29B H -0.053997 0.865562 0.462274 0.061 Uiso 1 1 calc R U . . .
H29C H -0.209622 0.822455 0.438741 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2483(5) 0.4598(4) 0.1861(3) 0.0331(10) Uani 1 1 d . . . . .
C31 C 0.3816(5) 0.5149(4) 0.2259(3) 0.0342(10) Uani 1 1 d . . . . .
C32 C 0.3888(5) 0.5014(5) 0.3087(3) 0.0352(10) Uani 1 1 d . . . . .
C33 C 0.2599(5) 0.4356(4) 0.3199(3) 0.0315(10) Uani 1 1 d . . . . .
C34 C 0.1730(4) 0.4113(4) 0.2443(3) 0.0301(9) Uani 1 1 d . . . . .
C35 C 0.1948(6) 0.4439(5) 0.0961(3) 0.0469(13) Uani 1 1 d . . . . .
H35A H 0.098912 0.402779 0.085057 0.070 Uiso 1 1 calc R U . . .
H35B H 0.221610 0.529858 0.081704 0.070 Uiso 1 1 calc R U . . .
H35C H 0.229164 0.388875 0.063016 0.070 Uiso 1 1 calc R U . . .
C36 C 0.4960(6) 0.5689(6) 0.1858(4) 0.0548(15) Uani 1 1 d . . . . .
H36A H 0.577631 0.601105 0.227238 0.082 Uiso 1 1 calc R U . . .
H36B H 0.496414 0.499917 0.142582 0.082 Uiso 1 1 calc R U . . .
H36C H 0.488735 0.640823 0.161531 0.082 Uiso 1 1 calc R U . . .
C37 C 0.5127(6) 0.5397(6) 0.3721(4) 0.0558(15) Uani 1 1 d . . . . .
H37A H 0.490324 0.520133 0.424519 0.084 Uiso 1 1 calc R U . . .
H37B H 0.564387 0.490526 0.353337 0.084 Uiso 1 1 calc R U . . .
H37C H 0.564044 0.633480 0.379779 0.084 Uiso 1 1 calc R U . . .
C38 C 0.2235(6) 0.3865(5) 0.3957(3) 0.0433(12) Uani 1 1 d . . . . .
H38A H 0.302111 0.417465 0.439456 0.065 Uiso 1 1 calc R U . . .
H38B H 0.159279 0.419338 0.414254 0.065 Uiso 1 1 calc R U . . .
H38C H 0.185512 0.290814 0.382572 0.065 Uiso 1 1 calc R U . . .
C39 C 0.0268(5) 0.3339(5) 0.2262(4) 0.0454(12) Uani 1 1 d . . . . .
H39A H -0.010457 0.331592 0.169316 0.068 Uiso 1 1 calc R U . . .
H39B H 0.009596 0.244587 0.233413 0.068 Uiso 1 1 calc R U . . .
H39C H -0.013505 0.375278 0.264110 0.068 Uiso 1 1 calc R U . . .
Sc1 Sc 0.31780(7) 0.90479(7) 0.19875(5) 0.02359(19) Uani 1 1 d . . . . .
Sc2 Sc 0.07353(7) 0.78996(7) 0.29297(5) 0.02317(18) Uani 1 1 d . . . . .
Sc3 Sc 0.27317(7) 0.65209(7) 0.29000(4) 0.02215(18) Uani 1 1 d . . . . .
Br1 Br 0.49290(4) 0.86464(5) 0.30242(3) 0.03918(15) Uani 1 1 d . . . . .
Br2 Br 0.22855(5) 1.03984(4) 0.30185(3) 0.04200(16) Uani 1 1 d . . . . .
H1 H 0.142(6) 0.692(6) 0.155(4) 0.07(2) Uiso 1 1 d . . . . .
H2A H 0.080(4) 0.690(4) 0.398(3) 0.025(11) Uiso 1 1 d D . . . .
H2B H 0.155(6) 0.614(4) 0.390(4) 0.056(17) Uiso 1 1 d 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 Sc2 2.111(4) . ?
C1 Sc3 2.125(4) . ?
C1 Sc1 2.143(4) . ?
C2 C3 1.546(6) . ?
C2 Sc3 2.403(4) . ?
C2 Sc2 2.440(4) . ?
C3 C4 1.520(7) . ?
C3 C5 1.526(7) . ?
C3 C6 1.544(7) . ?
C10 C11 1.442(16) . ?
C10 C14 1.471(18) . ?
C10 C15 1.491(16) . ?
C10 Sc1 2.434(11) . ?
C11 C12 1.382(17) . ?
C11 C16 1.516(16) . ?
C11 Sc1 2.469(10) . ?
C12 C13 1.37(2) . ?
C12 C17 1.536(17) . ?
C12 Sc1 2.460(12) . ?
C13 C14 1.40(2) . ?
C13 C18 1.51(2) . ?
C13 Sc1 2.435(15) . ?
C14 C19 1.465(19) . ?
C14 Sc1 2.407(14) . ?
C10' C14' 1.43(2) . ?
C10' C11' 1.45(2) . ?
C10' C16' 1.47(2) . ?
C10' Sc1 2.479(13) . ?
C11' C12' 1.40(2) . ?
C11' C17' 1.49(2) . ?
C11' Sc1 2.489(16) . ?
C12' C13' 1.36(2) . ?
C12' C18' 1.52(3) . ?
C12' Sc1 2.491(18) . ?
C13' C14' 1.37(2) . ?
C13' C19' 1.53(2) . ?
C13' Sc1 2.480(16) . ?
C14' C15' 1.53(2) . ?
C14' Sc1 2.456(13) . ?
C20 C21 1.406(7) . ?
C20 C24 1.412(7) . ?
C20 C26 1.517(7) . ?
C20 Sc2 2.464(4) . ?
C21 C22 1.418(7) . ?
C21 C27 1.499(7) . ?
C21 Sc2 2.476(4) . ?
C22 C23 1.415(6) . ?
C22 C28 1.505(7) . ?
C22 Sc2 2.495(4) . ?
C23 C24 1.419(6) . ?
C23 C29 1.501(6) . ?
C23 Sc2 2.487(4) . ?
C24 C25 1.504(7) . ?
C24 Sc2 2.467(4) . ?
C30 C31 1.411(7) . ?
C30 C34 1.416(6) . ?
C30 C35 1.505(6) . ?
C30 Sc3 2.467(4) . ?
C31 C32 1.413(7) . ?
C31 C36 1.499(7) . ?
C31 Sc3 2.484(4) . ?
C32 C33 1.416(6) . ?
C32 C37 1.506(7) . ?
C32 Sc3 2.494(4) . ?
C33 C34 1.413(6) . ?
C33 C38 1.506(6) . ?
C33 Sc3 2.509(4) . ?
C34 C39 1.510(7) . ?
C34 Sc3 2.476(4) . ?
Sc1 Br1 2.6420(9) . ?
Sc2 Br2 2.6865(9) . ?
Sc2 Sc3 3.1331(11) . ?
Sc3 Br1 2.6981(9) . ?



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









































































































































































































































































Sc2 C1 Sc3 95.41(16) . . ?
Sc2 C1 Sc1 101.45(17) . . ?
Sc3 C1 Sc1 102.76(17) . . ?
C3 C2 Sc3 119.3(3) . . ?
C3 C2 Sc2 125.5(3) . . ?
Sc3 C2 Sc2 80.63(13) . . ?
C4 C3 C5 109.5(5) . . ?
C4 C3 C6 108.6(4) . . ?
C5 C3 C6 108.2(4) . . ?
C4 C3 C2 110.8(4) . . ?
C5 C3 C2 109.5(4) . . ?
C6 C3 C2 110.2(4) . . ?
C11 C10 C14 105.4(11) . . ?
C11 C10 C15 127.3(11) . . ?
C14 C10 C15 127.1(12) . . ?
C11 C10 Sc1 74.2(6) . . ?
C14 C10 Sc1 71.3(7) . . ?
C15 C10 Sc1 123.2(7) . . ?
C12 C11 C10 108.3(11) . . ?
C12 C11 C16 128.6(11) . . ?
C10 C11 C16 123.0(12) . . ?
C12 C11 Sc1 73.3(6) . . ?
C10 C11 Sc1 71.6(6) . . ?
C16 C11 Sc1 122.9(7) . . ?
C13 C12 C11 110.0(13) . . ?
C13 C12 C17 126.9(12) . . ?
C11 C12 C17 123.0(12) . . ?
C13 C12 Sc1 72.7(8) . . ?
C11 C12 Sc1 74.1(6) . . ?
C17 C12 Sc1 121.5(7) . . ?
C12 C13 C14 109.6(15) . . ?
C12 C13 C18 125.3(13) . . ?
C14 C13 C18 124.9(13) . . ?
C12 C13 Sc1 74.7(8) . . ?
C14 C13 Sc1 72.1(8) . . ?
C18 C13 Sc1 123.6(8) . . ?
C13 C14 C19 126.4(13) . . ?
C13 C14 C10 106.7(13) . . ?
C19 C14 C10 126.8(12) . . ?
C13 C14 Sc1 74.2(8) . . ?
C19 C14 Sc1 121.3(8) . . ?
C10 C14 Sc1 73.3(7) . . ?
C14' C10' C11' 105.6(13) . . ?
C14' C10' C16' 132.7(14) . . ?
C11' C10' C16' 121.6(14) . . ?
C14' C10' Sc1 72.2(8) . . ?
C11' C10' Sc1 73.4(8) . . ?
C16' C10' Sc1 122.9(8) . . ?
C12' C11' C10' 106.6(16) . . ?
C12' C11' C17' 125.9(16) . . ?
C10' C11' C17' 127.4(15) . . ?
C12' C11' Sc1 73.7(9) . . ?
C10' C11' Sc1 72.7(8) . . ?
C17' C11' Sc1 119.3(9) . . ?
C13' C12' C11' 109.6(19) . . ?
C13' C12' C18' 125.0(17) . . ?
C11' C12' C18' 125.2(15) . . ?
C13' C12' Sc1 73.7(9) . . ?
C11' C12' Sc1 73.6(10) . . ?
C18' C12' Sc1 123.6(11) . . ?
C12' C13' C14' 110.0(18) . . ?
C12' C13' C19' 126.2(16) . . ?
C14' C13' C19' 123.7(15) . . ?
C12' C13' Sc1 74.6(11) . . ?
C14' C13' Sc1 72.9(8) . . ?
C19' C13' Sc1 122.1(10) . . ?
C13' C14' C10' 108.2(14) . . ?
C13' C14' C15' 134.3(15) . . ?
C10' C14' C15' 117.1(14) . . ?
C13' C14' Sc1 74.8(9) . . ?
C10' C14' Sc1 74.0(7) . . ?
C15' C14' Sc1 122.2(8) . . ?
C21 C20 C24 108.1(4) . . ?
C21 C20 C26 126.0(5) . . ?
C24 C20 C26 125.7(5) . . ?
C21 C20 Sc2 73.9(3) . . ?
C24 C20 Sc2 73.5(2) . . ?
C26 C20 Sc2 122.5(3) . . ?
C20 C21 C22 108.5(4) . . ?
C20 C21 C27 125.9(5) . . ?
C22 C21 C27 125.6(5) . . ?
C20 C21 Sc2 73.0(2) . . ?
C22 C21 Sc2 74.2(3) . . ?
C27 C21 Sc2 121.3(3) . . ?
C21 C22 C23 107.5(4) . . ?
C21 C22 C28 127.1(4) . . ?
C23 C22 C28 125.2(4) . . ?
C21 C22 Sc2 72.7(2) . . ?
C23 C22 Sc2 73.2(2) . . ?
C28 C22 Sc2 123.4(3) . . ?
C22 C23 C24 108.0(4) . . ?
C22 C23 C29 124.9(4) . . ?
C24 C23 C29 127.0(4) . . ?
C22 C23 Sc2 73.8(2) . . ?
C24 C23 Sc2 72.6(2) . . ?
C29 C23 Sc2 122.7(3) . . ?
C20 C24 C23 108.0(4) . . ?
C20 C24 C25 126.0(4) . . ?
C23 C24 C25 125.9(4) . . ?
C20 C24 Sc2 73.3(2) . . ?
C23 C24 Sc2 74.1(2) . . ?
C25 C24 Sc2 121.4(3) . . ?
C31 C30 C34 108.0(4) . . ?
C31 C30 C35 126.5(4) . . ?
C34 C30 C35 125.3(5) . . ?
C31 C30 Sc3 74.1(3) . . ?
C34 C30 Sc3 73.7(2) . . ?
C35 C30 Sc3 122.1(3) . . ?
C30 C31 C32 108.0(4) . . ?
C30 C31 C36 126.0(5) . . ?
C32 C31 C36 125.9(5) . . ?
C30 C31 Sc3 72.8(2) . . ?
C32 C31 Sc3 73.9(3) . . ?
C36 C31 Sc3 122.7(3) . . ?
C31 C32 C33 108.2(4) . . ?
C31 C32 C37 125.9(5) . . ?
C33 C32 C37 125.6(4) . . ?
C31 C32 Sc3 73.1(2) . . ?
C33 C32 Sc3 74.1(2) . . ?
C37 C32 Sc3 122.7(4) . . ?
C34 C33 C32 107.6(4) . . ?
C34 C33 C38 126.0(4) . . ?
C32 C33 C38 126.0(4) . . ?
C34 C33 Sc3 72.2(2) . . ?
C32 C33 Sc3 73.0(2) . . ?
C38 C33 Sc3 125.7(3) . . ?
C33 C34 C30 108.1(4) . . ?
C33 C34 C39 125.7(4) . . ?
C30 C34 C39 125.8(4) . . ?
C33 C34 Sc3 74.8(2) . . ?
C30 C34 Sc3 73.0(2) . . ?
C39 C34 Sc3 123.2(3) . . ?
C1 Sc1 C14 104.9(4) . . ?
C1 Sc1 C10 116.8(3) . . ?
C14 Sc1 C10 35.4(4) . . ?
C1 Sc1 C13 124.5(3) . . ?
C14 Sc1 C13 33.7(5) . . ?
C10 Sc1 C13 56.6(5) . . ?
C1 Sc1 C14' 108.7(3) . . ?
C1 Sc1 C12 157.1(3) . . ?
C14 Sc1 C12 55.6(5) . . ?
C10 Sc1 C12 55.8(4) . . ?
C13 Sc1 C12 32.6(4) . . ?
C1 Sc1 C11 150.0(3) . . ?
C14 Sc1 C11 56.7(5) . . ?
C10 Sc1 C11 34.2(4) . . ?
C13 Sc1 C11 54.8(5) . . ?
C12 Sc1 C11 32.6(4) . . ?
C1 Sc1 C10' 137.1(4) . . ?
C14' Sc1 C10' 33.7(5) . . ?
C1 Sc1 C13' 107.4(5) . . ?
C14' Sc1 C13' 32.3(5) . . ?
C10' Sc1 C13' 54.5(6) . . ?
C1 Sc1 C11' 161.2(4) . . ?
C14' Sc1 C11' 55.2(5) . . ?
C10' Sc1 C11' 33.9(5) . . ?
C13' Sc1 C11' 53.9(6) . . ?
C1 Sc1 C12' 131.8(4) . . ?
C14' Sc1 C12' 53.7(6) . . ?
C10' Sc1 C12' 54.7(6) . . ?
C13' Sc1 C12' 31.7(6) . . ?
C11' Sc1 C12' 32.7(5) . . ?
C1 Sc1 Br1 90.54(11) . . ?
C14 Sc1 Br1 135.0(3) . . ?
C10 Sc1 Br1 99.9(3) . . ?
C13 Sc1 Br1 143.1(3) . . ?
C14' Sc1 Br1 110.5(4) . . ?
C12 Sc1 Br1 111.7(3) . . ?
C11 Sc1 Br1 89.3(3) . . ?
C10' Sc1 Br1 89.4(3) . . ?
C13' Sc1 Br1 141.9(4) . . ?
C11' Sc1 Br1 104.0(4) . . ?
C12' Sc1 Br1 136.6(4) . . ?
C1 Sc2 C2 91.47(15) . . ?
C1 Sc2 C20 95.17(15) . . ?
C2 Sc2 C20 118.62(16) . . ?
C1 Sc2 C24 117.38(15) . . ?
C2 Sc2 C24 91.88(15) . . ?
C20 Sc2 C24 33.26(15) . . ?
C1 Sc2 C21 105.30(16) . . ?
C2 Sc2 C21 146.74(15) . . ?
C20 Sc2 C21 33.06(17) . . ?
C24 Sc2 C21 54.95(16) . . ?
C1 Sc2 C23 149.36(15) . . ?
C2 Sc2 C23 96.89(14) . . ?
C20 Sc2 C23 55.07(14) . . ?
C24 Sc2 C23 33.27(14) . . ?
C21 Sc2 C23 54.83(14) . . ?
C1 Sc2 C22 137.61(16) . . ?
C2 Sc2 C22 127.89(15) . . ?
C20 Sc2 C22 55.03(15) . . ?
C24 Sc2 C22 55.03(15) . . ?
C21 Sc2 C22 33.15(15) . . ?
C23 Sc2 C22 33.00(14) . . ?
C1 Sc2 Br2 91.03(11) . . ?
C2 Sc2 Br2 111.34(11) . . ?
C20 Sc2 Br2 129.39(13) . . ?
C24 Sc2 Br2 143.24(11) . . ?
C21 Sc2 Br2 97.12(12) . . ?
C23 Sc2 Br2 112.86(10) . . ?
C22 Sc2 Br2 88.36(11) . . ?
C1 Sc2 Sc3 42.46(11) . . ?
C2 Sc2 Sc3 49.17(10) . . ?
C20 Sc2 Sc3 116.01(11) . . ?
C24 Sc2 Sc3 114.72(11) . . ?
C21 Sc2 Sc3 141.98(12) . . ?
C23 Sc2 Sc3 139.22(11) . . ?
C22 Sc2 Sc3 169.63(11) . . ?
Br2 Sc2 Sc3 101.96(3) . . ?
C1 Sc2 Sc1 39.63(11) . . ?
C2 Sc2 Sc1 103.08(11) . . ?
C20 Sc2 Sc1 119.74(11) . . ?
C24 Sc2 Sc1 151.66(11) . . ?
C21 Sc2 Sc1 108.16(11) . . ?
C23 Sc2 Sc1 158.23(11) . . ?
C22 Sc2 Sc1 125.29(11) . . ?
Br2 Sc2 Sc1 51.44(2) . . ?
Sc3 Sc2 Sc1 62.46(2) . . ?
C1 Sc3 C2 92.15(15) . . ?
C1 Sc3 C30 94.00(16) . . ?
C2 Sc3 C30 136.76(15) . . ?
C1 Sc3 C34 105.67(15) . . ?
C2 Sc3 C34 104.25(15) . . ?
C30 Sc3 C34 33.29(15) . . ?
C1 Sc3 C31 115.27(16) . . ?
C2 Sc3 C31 148.30(15) . . ?
C30 Sc3 C31 33.11(16) . . ?
C34 Sc3 C31 54.91(15) . . ?
C1 Sc3 C32 147.36(16) . . ?
C2 Sc3 C32 116.67(15) . . ?
C30 Sc3 C32 54.81(16) . . ?
C34 Sc3 C32 54.71(15) . . ?
C31 Sc3 C32 32.97(15) . . ?
C1 Sc3 C33 138.19(16) . . ?
C2 Sc3 C33 94.50(15) . . ?
C30 Sc3 C33 54.82(14) . . ?
C34 Sc3 C33 32.93(15) . . ?
C31 Sc3 C33 54.64(14) . . ?
C32 Sc3 C33 32.88(15) . . ?
C1 Sc3 Br1 89.43(11) . . ?
C2 Sc3 Br1 108.01(11) . . ?
C30 Sc3 Br1 114.81(11) . . ?
C34 Sc3 Br1 143.71(11) . . ?
C31 Sc3 Br1 88.80(11) . . ?
C32 Sc3 Br1 95.30(11) . . ?
C33 Sc3 Br1 126.90(11) . . ?
C1 Sc3 Sc2 42.13(11) . . ?
C2 Sc3 Sc2 50.20(11) . . ?
C30 Sc3 Sc2 125.34(12) . . ?
C34 Sc3 Sc2 115.05(11) . . ?
C31 Sc3 Sc2 155.61(12) . . ?
C32 Sc3 Sc2 163.64(11) . . ?
C33 Sc3 Sc2 131.35(11) . . ?
Br1 Sc3 Sc2 98.41(3) . . ?
C1 Sc3 Sc1 38.81(11) . . ?
C2 Sc3 Sc1 102.76(11) . . ?
C30 Sc3 Sc1 108.59(10) . . ?
C34 Sc3 Sc1 135.65(11) . . ?
C31 Sc3 Sc1 108.59(10) . . ?
C32 Sc3 Sc1 135.23(11) . . ?
C33 Sc3 Sc1 162.38(11) . . ?
Br1 Sc3 Sc1 50.61(2) . . ?
Sc2 Sc3 Sc1 61.12(2) . . ?
Sc1 Br1 Sc3 77.27(3) . . ?
Sc1 Br2 Sc2 76.17(3) . . ?



_refine_diff_density_max         0.931

_refine_diff_density_min         -0.851

_refine_diff_density_rms         0.100




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_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_Deng07-2020
_database_code_depnum_ccdc_archive 'CCDC 2034374'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?

_chemical_name_common            '[(Cp*)Sc(OMe)]3(CHCNtBu)'

_chemical_melting_point          ?

_chemical_formula_moiety         'C78 H128 N2 O6 Sc6'

_chemical_formula_sum            'C78 H128 N2 O6 Sc6'

_chemical_formula_weight         1459.58



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source










C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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                   12.1700(6)

_cell_length_b                   19.2637(9)

_cell_length_c                   19.9851(10)

_cell_angle_alpha                63.681(2)

_cell_angle_beta                 77.428(2)

_cell_angle_gamma                76.109(2)

_cell_volume                     4043.3(3)

_cell_formula_units_Z            2

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    9979

_cell_measurement_theta_min      2.41

_cell_measurement_theta_max      29.92



_exptl_crystal_description       Block

_exptl_crystal_colour            Yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'

_exptl_crystal_density_diffrn    1.199

_exptl_crystal_F_000             1568

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.140

_exptl_crystal_size_mid          0.130

_exptl_crystal_size_min          0.090

_exptl_absorpt_coefficient_mu    0.523

_shelx_estimated_absorpt_T_min   0.930

_shelx_estimated_absorpt_T_max   0.954

_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.929

_exptl_absorpt_correction_T_max  0.954

_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            111818

_diffrn_reflns_av_unetI/netI     0.0351

_diffrn_reflns_av_R_equivalents  0.0604

_diffrn_reflns_limit_h_min       -14

_diffrn_reflns_limit_h_max       14

_diffrn_reflns_limit_k_min       -22

_diffrn_reflns_limit_k_max       22

_diffrn_reflns_limit_l_min       -23

_diffrn_reflns_limit_l_max       23

_diffrn_reflns_theta_min         1.941

_diffrn_reflns_theta_max         24.999

_diffrn_reflns_theta_full        24.999

_diffrn_measured_fraction_theta_max 0.995

_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_Laue_measured_fraction_max 0.995

_diffrn_reflns_Laue_measured_fraction_full 0.995

_diffrn_reflns_point_group_measured_fraction_max 0.995

_diffrn_reflns_point_group_measured_fraction_full 0.995

_reflns_number_total             14160

_reflns_number_gt                11468

_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, 2012)'

_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)+(0.0456P)²+4.4439P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     iterative

_atom_sites_solution_secondary   iterative

_atom_sites_solution_hydrogens   mixed

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_number_reflns         14160

_refine_ls_number_parameters     840

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0569

_refine_ls_R_factor_gt           0.0419

_refine_ls_wR_factor_ref         0.1135

_refine_ls_wR_factor_gt          0.1038

_refine_ls_goodness_of_fit_ref   1.059

_refine_ls_restrained_S_all      1.059

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_site_symmetry_order

_atom_site_calc_flag

_atom_site_refinement_flags_posn

_atom_site_refinement_flags_adp

_atom_site_refinement_flags_occupancy

_atom_site_disorder_assembly

_atom_site_disorder_group




























































































































































































































C1 C 0.3609(2) 1.07950(15) 0.25521(15) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.3299(2) 1.01481(14) 0.31763(14) 0.0200(5) Uani 1 1 d . . . . .
C4 C 0.2667(2) 1.04356(15) 0.42956(15) 0.0265(6) Uani 1 1 d . . . . .
C5 C 0.3796(3) 1.0613(2) 0.4333(2) 0.0431(8) Uani 1 1 d . . . . .
H5A H 0.365629 1.097002 0.458246 0.065 Uiso 1 1 calc R U . . .
H5B H 0.427587 1.012322 0.461978 0.065 Uiso 1 1 calc R U . . .
H5C H 0.418553 1.085985 0.382248 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1889(2) 1.11917(17) 0.38658(17) 0.0331(7) Uani 1 1 d . . . . .
H6A H 0.174443 1.154378 0.412064 0.050 Uiso 1 1 calc R U . . .
H6B H 0.225954 1.145008 0.335141 0.050 Uiso 1 1 calc R U . . .
H6C H 0.116356 1.106584 0.384987 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2043(3) 1.00581(19) 0.50842(17) 0.0443(8) Uani 1 1 d . . . . .
H7A H 0.189522 1.041785 0.533095 0.066 Uiso 1 1 calc R U . . .
H7B H 0.131756 0.994534 0.505206 0.066 Uiso 1 1 calc R U . . .
H7C H 0.251555 0.956805 0.537725 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5342(3) 0.80743(17) 0.30009(19) 0.0424(8) Uani 1 1 d . . . . .
H8A H 0.557380 0.827178 0.245607 0.064 Uiso 1 1 calc R U . . .
H8B H 0.483846 0.768716 0.315356 0.064 Uiso 1 1 calc R U . . .
H8C H 0.601985 0.782660 0.326282 0.064 Uiso 1 1 calc R U . . .
C9 C 0.4381(3) 0.9447(2) 0.1174(2) 0.0492(9) Uani 1 1 d . . . . .
H9A H 0.521234 0.932733 0.106645 0.074 Uiso 1 1 calc R U . . .
H9B H 0.406513 0.895711 0.142578 0.074 Uiso 1 1 calc R U . . .
H9C H 0.405722 0.977640 0.070088 0.074 Uiso 1 1 calc R U . . .
C10 C 0.1905(3) 0.8695(2) 0.25769(19) 0.0491(9) Uani 1 1 d . . . . .
H10A H 0.175376 0.819669 0.299556 0.074 Uiso 1 1 calc R U . . .
H10B H 0.122299 0.895923 0.232066 0.074 Uiso 1 1 calc R U . . .
H10C H 0.254323 0.859259 0.222036 0.074 Uiso 1 1 calc R U . . .
C11 C 0.1980(2) 0.81292(15) 0.50090(15) 0.0288(6) Uani 1 1 d . . . . .
C12 C 0.3142(2) 0.79201(15) 0.51331(15) 0.0269(6) Uani 1 1 d . . . . .
C13 C 0.3707(2) 0.74592(15) 0.47349(15) 0.0283(6) Uani 1 1 d . . . . .
C14 C 0.2911(3) 0.73829(16) 0.43625(16) 0.0311(6) Uani 1 1 d . . . . .
C15 C 0.1842(2) 0.78065(16) 0.45334(16) 0.0308(6) Uani 1 1 d . . . . .
C16 C 0.0989(3) 0.84806(19) 0.54155(19) 0.0456(8) Uani 1 1 d . . . . .
H16A H 0.127078 0.867157 0.571633 0.068 Uiso 1 1 calc R U . . .
H16B H 0.053416 0.891922 0.504896 0.068 Uiso 1 1 calc R U . . .
H16C H 0.051437 0.808105 0.574722 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3669(3) 0.80404(19) 0.56797(18) 0.0443(8) Uani 1 1 d . . . . .
H17A H 0.311639 0.838133 0.588557 0.066 Uiso 1 1 calc R U . . .
H17B H 0.388713 0.753193 0.609033 0.066 Uiso 1 1 calc R U . . .
H17C H 0.434849 0.828631 0.541944 0.066 Uiso 1 1 calc R U . . .
C18 C 0.4913(3) 0.7028(2) 0.4817(2) 0.0497(9) Uani 1 1 d . . . . .
H18A H 0.513178 0.674723 0.448960 0.074 Uiso 1 1 calc R U . . .
H18B H 0.542901 0.740566 0.467222 0.074 Uiso 1 1 calc R U . . .
H18C H 0.496198 0.665231 0.534108 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3107(3) 0.68334(19) 0.3985(2) 0.0501(9) Uani 1 1 d . . . . .
H19A H 0.241941 0.689699 0.377002 0.075 Uiso 1 1 calc R U . . .
H19B H 0.375048 0.695380 0.358305 0.075 Uiso 1 1 calc R U . . .
H19C H 0.327888 0.629093 0.435543 0.075 Uiso 1 1 calc R U . . .
C20 C 0.0700(3) 0.7811(2) 0.4354(2) 0.0545(10) Uani 1 1 d . . . . .
H20A H 0.081166 0.755399 0.401094 0.082 Uiso 1 1 calc R U . . .
H20B H 0.022930 0.752776 0.481929 0.082 Uiso 1 1 calc R U . . .
H20C H 0.031759 0.835423 0.411337 0.082 Uiso 1 1 calc R U . . .
C21 C 0.6581(2) 1.03389(18) 0.26007(17) 0.0329(7) Uani 1 1 d . . . . .
C22 C 0.6307(2) 1.08369(17) 0.18634(17) 0.0335(7) Uani 1 1 d . . . . .
C23 C 0.6593(2) 1.03861(17) 0.14356(16) 0.0319(7) Uani 1 1 d . . . . .
C24 C 0.7048(2) 0.96095(17) 0.19009(16) 0.0312(6) Uani 1 1 d . . . . .
C25 C 0.7036(2) 0.95808(17) 0.26252(16) 0.0313(7) Uani 1 1 d . . . . .
C26 C 0.6544(3) 1.0594(2) 0.3218(2) 0.0517(9) Uani 1 1 d . . . . .
H26A H 0.618674 1.114655 0.306047 0.077 Uiso 1 1 calc R U . . .
H26B H 0.609970 1.027025 0.367557 0.077 Uiso 1 1 calc R U . . .
H26C H 0.732316 1.053272 0.331820 0.077 Uiso 1 1 calc R U . . .
C27 C 0.5893(3) 1.17059(18) 0.1563(2) 0.0522(9) Uani 1 1 d . . . . .
H27A H 0.575395 1.187733 0.197241 0.078 Uiso 1 1 calc R U . . .
H27B H 0.647183 1.197990 0.117093 0.078 Uiso 1 1 calc R U . . .
H27C H 0.518209 1.182800 0.134879 0.078 Uiso 1 1 calc R U . . .
C28 C 0.6494(3) 1.0701(2) 0.06121(17) 0.0504(9) Uani 1 1 d . . . . .
H28A H 0.674361 1.027375 0.044552 0.076 Uiso 1 1 calc R U . . .
H28B H 0.569803 1.092875 0.052823 0.076 Uiso 1 1 calc R U . . .
H28C H 0.697638 1.110698 0.032526 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7600(3) 0.8965(2) 0.1645(2) 0.0459(8) Uani 1 1 d . . . . .
H29A H 0.784175 0.848571 0.207771 0.069 Uiso 1 1 calc R U . . .
H29B H 0.705232 0.886587 0.141675 0.069 Uiso 1 1 calc R U . . .
H29C H 0.826721 0.912549 0.127266 0.069 Uiso 1 1 calc R U . . .
C30 C 0.7498(3) 0.8893(2) 0.32972(19) 0.0496(9) Uani 1 1 d . . . . .
H30A H 0.776411 0.843304 0.317842 0.074 Uiso 1 1 calc R U . . .
H30B H 0.813632 0.902045 0.342381 0.074 Uiso 1 1 calc R U . . .
H30C H 0.689453 0.877677 0.372668 0.074 Uiso 1 1 calc R U . . .
C31 C 0.0607(2) 1.07212(18) 0.17116(16) 0.0354(7) Uani 1 1 d . . . . .
C32 C 0.1383(2) 1.07223(18) 0.10732(16) 0.0336(7) Uani 1 1 d . . . . .
C33 C 0.2051(3) 1.13117(18) 0.08620(16) 0.0366(7) Uani 1 1 d . . . . .
C34 C 0.1684(3) 1.16767(17) 0.13657(18) 0.0382(7) Uani 1 1 d . . . . .
C35 C 0.0801(3) 1.13077(18) 0.18917(16) 0.0365(7) Uani 1 1 d . . . . .
C36 C -0.0348(3) 1.0256(3) 0.2088(2) 0.0635(11) Uani 1 1 d . . . . .
H36A H -0.030311 0.988524 0.186570 0.095 Uiso 1 1 calc R U . . .
H36B H -0.028657 0.996496 0.262703 0.095 Uiso 1 1 calc R U . . .
H36C H -0.108060 1.061196 0.201691 0.095 Uiso 1 1 calc R U . . .
C37 C 0.1401(3) 1.0243(2) 0.0643(2) 0.0581(10) Uani 1 1 d . . . . .
H37A H 0.085660 0.987674 0.091261 0.087 Uiso 1 1 calc R U . . .
H37B H 0.118940 1.059404 0.014029 0.087 Uiso 1 1 calc R U . . .
H37C H 0.217004 0.994821 0.059762 0.087 Uiso 1 1 calc R U . . .
C38 C 0.2951(3) 1.1542(2) 0.01866(19) 0.0639(12) Uani 1 1 d . . . . .
H38A H 0.304320 1.119451 -0.006748 0.096 Uiso 1 1 calc R U . . .
H38B H 0.271710 1.208626 -0.016233 0.096 Uiso 1 1 calc R U . . .
H38C H 0.367764 1.149621 0.035101 0.096 Uiso 1 1 calc R U . . .
C39 C 0.2102(4) 1.2379(2) 0.1304(3) 0.0681(12) Uani 1 1 d . . . . .
H39A H 0.272512 1.251334 0.088884 0.102 Uiso 1 1 calc R U . . .
H39B H 0.147475 1.282490 0.120801 0.102 Uiso 1 1 calc R U . . .
H39C H 0.237934 1.225675 0.177569 0.102 Uiso 1 1 calc R U . . .
C40 C 0.0065(3) 1.1562(3) 0.2485(2) 0.0650(12) Uani 1 1 d . . . . .
H40A H -0.048384 1.120267 0.277587 0.097 Uiso 1 1 calc R U . . .
H40B H 0.055008 1.155272 0.282258 0.097 Uiso 1 1 calc R U . . .
H40C H -0.034624 1.209594 0.224103 0.097 Uiso 1 1 calc R U . . .
C41 C 0.2116(2) 0.59598(15) 0.24088(14) 0.0212(5) Uani 1 1 d . . . . .
C42 C 0.1024(2) 0.58401(14) 0.24661(13) 0.0196(5) Uani 1 1 d . . . . .
C43 C -0.0345(2) 0.64876(15) 0.32012(15) 0.0260(6) Uani 1 1 d . . . . .
C44 C 0.0078(3) 0.72759(16) 0.27424(18) 0.0346(7) Uani 1 1 d . . . . .
H44A H -0.010962 0.758455 0.304362 0.052 Uiso 1 1 calc R U . . .
H44B H 0.090674 0.718320 0.260628 0.052 Uiso 1 1 calc R U . . .
H44C H -0.029290 0.756424 0.228386 0.052 Uiso 1 1 calc R U . . .
C45 C 0.0205(3) 0.60272(18) 0.39242(16) 0.0376(7) Uani 1 1 d . . . . .
H45A H 0.002789 0.633783 0.422309 0.056 Uiso 1 1 calc R U . . .
H45B H -0.009293 0.553258 0.421495 0.056 Uiso 1 1 calc R U . . .
H45C H 0.103425 0.591506 0.379948 0.056 Uiso 1 1 calc R U . . .
C46 C -0.1630(2) 0.66556(19) 0.33969(19) 0.0379(7) Uani 1 1 d . . . . .
H46A H -0.181009 0.697084 0.369152 0.057 Uiso 1 1 calc R U . . .
H46B H -0.198640 0.694518 0.293277 0.057 Uiso 1 1 calc R U . . .
H46C H -0.192139 0.615921 0.369272 0.057 Uiso 1 1 calc R U . . .
C47 C 0.3438(3) 0.4505(2) 0.11314(19) 0.0494(9) Uani 1 1 d . . . . .
H47A H 0.354456 0.484099 0.059141 0.074 Uiso 1 1 calc R U . . .
H47B H 0.417970 0.421875 0.129880 0.074 Uiso 1 1 calc R U . . .
H47C H 0.294196 0.412961 0.122617 0.074 Uiso 1 1 calc R U . . .
C48 C 0.0639(3) 0.5458(2) 0.05922(18) 0.0436(8) Uani 1 1 d . . . . .
H48A H 0.134254 0.558588 0.024865 0.065 Uiso 1 1 calc R U . . .
H48B H -0.001885 0.571753 0.031145 0.065 Uiso 1 1 calc R U . . .
H48C H 0.066057 0.488846 0.082065 0.065 Uiso 1 1 calc R U . . .
C49 C 0.1154(3) 0.35223(19) 0.2660(2) 0.0511(9) Uani 1 1 d . . . . .
H49A H 0.041008 0.339417 0.268517 0.077 Uiso 1 1 calc R U . . .
H49B H 0.161508 0.355849 0.218179 0.077 Uiso 1 1 calc R U . . .
H49C H 0.154728 0.311032 0.307840 0.077 Uiso 1 1 calc R U . . .
C50 C 0.3579(2) 0.67695(17) 0.04166(16) 0.0315(7) Uani 1 1 d . . . . .
C51 C 0.2920(3) 0.72640(17) 0.07535(16) 0.0343(7) Uani 1 1 d . . . . .
C52 C 0.1842(3) 0.75269(16) 0.04853(16) 0.0367(7) Uani 1 1 d . . . . .
C53 C 0.1852(2) 0.72007(16) -0.00226(15) 0.0299(6) Uani 1 1 d . . . . .
C54 C 0.2926(2) 0.67273(16) -0.00616(15) 0.0296(6) Uani 1 1 d . . . . .
C55 C 0.4802(3) 0.6389(2) 0.0516(2) 0.0592(11) Uani 1 1 d . . . . .
H55A H 0.506382 0.607319 0.022118 0.089 Uiso 1 1 calc R U . . .
H55B H 0.527856 0.679541 0.034170 0.089 Uiso 1 1 calc R U . . .
H55C H 0.485840 0.604964 0.104909 0.089 Uiso 1 1 calc R U . . .
C56 C 0.3335(4) 0.7518(2) 0.12567(19) 0.0633(12) Uani 1 1 d . . . . .
H56A H 0.271273 0.786170 0.141899 0.095 Uiso 1 1 calc R U . . .
H56B H 0.358899 0.705429 0.169881 0.095 Uiso 1 1 calc R U . . .
H56C H 0.397415 0.780276 0.097853 0.095 Uiso 1 1 calc R U . . .
C57 C 0.0892(4) 0.8116(2) 0.0645(2) 0.0653(12) Uani 1 1 d . . . . .
H57A H 0.108842 0.825095 0.101787 0.098 Uiso 1 1 calc R U . . .
H57B H 0.078252 0.859031 0.017875 0.098 Uiso 1 1 calc R U . . .
H57C H 0.018646 0.789143 0.084086 0.098 Uiso 1 1 calc R U . . .
C58 C 0.0912(3) 0.7397(2) -0.0489(2) 0.0579(10) Uani 1 1 d . . . . .
H58A H 0.111688 0.709547 -0.079714 0.087 Uiso 1 1 calc R U . . .
H58B H 0.020201 0.726372 -0.015586 0.087 Uiso 1 1 calc R U . . .
H58C H 0.080568 0.795945 -0.081672 0.087 Uiso 1 1 calc R U . . .
C59 C 0.3352(3) 0.6330(2) -0.05934(18) 0.0476(8) Uani 1 1 d . . . . .
H59A H 0.272826 0.638512 -0.086070 0.071 Uiso 1 1 calc R U . . .
H59B H 0.397794 0.657540 -0.095787 0.071 Uiso 1 1 calc R U . . .
H59C H 0.362617 0.577194 -0.030713 0.071 Uiso 1 1 calc R U . . .
C60 C -0.1711(2) 0.43396(17) 0.28102(17) 0.0325(7) Uani 1 1 d . . . . .
C61 C -0.1587(2) 0.46086(18) 0.20187(17) 0.0347(7) Uani 1 1 d . . . . .
C62 C -0.2011(2) 0.54190(18) 0.17147(17) 0.0343(7) Uani 1 1 d . . . . .
C63 C -0.2402(2) 0.56560(17) 0.23164(17) 0.0341(7) Uani 1 1 d . . . . .
C64 C -0.2213(2) 0.49818(18) 0.29986(16) 0.0315(7) Uani 1 1 d . . . . .
C65 C -0.1544(3) 0.34999(19) 0.3386(2) 0.0508(9) Uani 1 1 d . . . . .
H65A H -0.118251 0.315345 0.313107 0.076 Uiso 1 1 calc R U . . .
H65B H -0.105447 0.344425 0.374218 0.076 Uiso 1 1 calc R U . . .
H65C H -0.228600 0.335635 0.365760 0.076 Uiso 1 1 calc R U . . .
C66 C -0.1275(3) 0.4089(2) 0.1597(2) 0.0493(9) Uani 1 1 d . . . . .
H66A H -0.100251 0.355018 0.193999 0.074 Uiso 1 1 calc R U . . .
H66B H -0.194878 0.409842 0.139756 0.074 Uiso 1 1 calc R U . . .
H66C H -0.067222 0.428190 0.118066 0.074 Uiso 1 1 calc R U . . .
C67 C -0.2171(3) 0.5956(2) 0.09049(19) 0.0558(10) Uani 1 1 d . . . . .
H67A H -0.165933 0.634488 0.070619 0.084 Uiso 1 1 calc R U . . .
H67B H -0.296391 0.622471 0.087748 0.084 Uiso 1 1 calc R U . . .
H67C H -0.199357 0.564527 0.060567 0.084 Uiso 1 1 calc R U . . .
C68 C -0.3069(3) 0.64532(19) 0.2221(2) 0.0486(9) Uani 1 1 d . . . . .
H68A H -0.324655 0.648634 0.270951 0.073 Uiso 1 1 calc R U . . .
H68B H -0.261416 0.685809 0.186918 0.073 Uiso 1 1 calc R U . . .
H68C H -0.377977 0.653439 0.202251 0.073 Uiso 1 1 calc R U . . .
C69 C -0.2595(3) 0.4897(2) 0.37955(18) 0.0445(8) Uani 1 1 d . . . . .
H69A H -0.291621 0.541419 0.379568 0.067 Uiso 1 1 calc R U . . .
H69B H -0.317670 0.455484 0.402933 0.067 Uiso 1 1 calc R U . . .
H69C H -0.193993 0.466507 0.408066 0.067 Uiso 1 1 calc R U . . .
C70 C 0.3859(2) 0.34573(15) 0.32292(16) 0.0289(6) Uani 1 1 d . . . . .
C71 C 0.3056(2) 0.35391(16) 0.38319(15) 0.0286(6) Uani 1 1 d . . . . .
C72 C 0.3188(2) 0.42207(15) 0.38867(14) 0.0250(6) Uani 1 1 d . . . . .
C73 C 0.4066(2) 0.45586(15) 0.33254(15) 0.0246(6) Uani 1 1 d . . . . .
C74 C 0.4483(2) 0.40852(16) 0.29202(15) 0.0269(6) Uani 1 1 d . . . . .
C75 C 0.4107(3) 0.27712(18) 0.3011(2) 0.0482(9) Uani 1 1 d . . . . .
H75A H 0.355217 0.241696 0.330664 0.072 Uiso 1 1 calc R U . . .
H75B H 0.404991 0.296535 0.247413 0.072 Uiso 1 1 calc R U . . .
H75C H 0.487890 0.248695 0.311134 0.072 Uiso 1 1 calc R U . . .
C76 C 0.2278(3) 0.2975(2) 0.4375(2) 0.0514(9) Uani 1 1 d . . . . .
H76A H 0.233424 0.255030 0.421916 0.077 Uiso 1 1 calc R U . . .
H76B H 0.250319 0.275373 0.488084 0.077 Uiso 1 1 calc R U . . .
H76C H 0.148975 0.325193 0.438008 0.077 Uiso 1 1 calc R U . . .
C77 C 0.2595(3) 0.4483(2) 0.45006(17) 0.0438(8) Uani 1 1 d . . . . .
H77A H 0.201948 0.415303 0.481665 0.066 Uiso 1 1 calc R U . . .
H77B H 0.315690 0.443619 0.480958 0.066 Uiso 1 1 calc R U . . .
H77C H 0.222484 0.503189 0.427479 0.066 Uiso 1 1 calc R U . . .
C78 C 0.4549(3) 0.52565(18) 0.3216(2) 0.0414(8) Uani 1 1 d . . . . .
H78A H 0.514970 0.536728 0.278527 0.062 Uiso 1 1 calc R U . . .
H78B H 0.394088 0.571419 0.312262 0.062 Uiso 1 1 calc R U . . .
H78C H 0.486995 0.514254 0.367025 0.062 Uiso 1 1 calc R U . . .
C79 C 0.5487(3) 0.4198(2) 0.23124(19) 0.0450(8) Uani 1 1 d . . . . .
H79A H 0.575836 0.468124 0.220411 0.068 Uiso 1 1 calc R U . . .
H79B H 0.610195 0.374965 0.248164 0.068 Uiso 1 1 calc R U . . .
H79C H 0.525587 0.423601 0.185572 0.068 Uiso 1 1 calc R U . . .
N1 N 0.28956(18) 0.98921(12) 0.39155(12) 0.0232(5) Uani 1 1 d . . . . .
N2 N -0.00684(17) 0.60092(12) 0.27541(12) 0.0226(5) Uani 1 1 d . . . . .
O1 O 0.47505(15) 0.87093(10) 0.31899(10) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.41050(15) 0.98494(11) 0.16436(10) 0.0276(4) Uani 1 1 d . . . . .
O3 O 0.21851(15) 0.91815(10) 0.28579(10) 0.0263(4) Uani 1 1 d . . . . .
O4 O 0.29301(15) 0.49718(10) 0.15301(10) 0.0261(4) Uani 1 1 d . . . . .
O5 O 0.05418(15) 0.57222(11) 0.11653(10) 0.0267(4) Uani 1 1 d . . . . .
O6 O 0.09945(15) 0.42546(10) 0.27124(11) 0.0265(4) Uani 1 1 d . . . . .
Sc1 Sc 0.30981(4) 0.88512(3) 0.37653(3) 0.01822(11) Uani 1 1 d . . . . .
Sc2 Sc 0.50044(4) 0.98418(3) 0.24224(3) 0.02085(12) Uani 1 1 d . . . . .
Sc3 Sc 0.25590(4) 1.02956(3) 0.21106(3) 0.02131(12) Uani 1 1 d . . . . .
Sc4 Sc 0.19771(4) 0.60888(3) 0.12430(3) 0.01939(11) Uani 1 1 d . . . . .
Sc5 Sc -0.02542(4) 0.52635(3) 0.22875(3) 0.02010(12) Uani 1 1 d . . . . .
Sc6 Sc 0.24583(4) 0.46694(3) 0.26736(3) 0.01902(11) Uani 1 1 d . . . . .
H41 H 0.234(2) 0.6268(15) 0.2626(15) 0.021(7) Uiso 1 1 d . . . . .
H1 H 0.361(2) 1.1322(16) 0.2535(15) 0.023(7) Uiso 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 1.376(4) . ?
C1 Sc2 2.249(3) . ?
C1 Sc3 2.274(3) . ?
C1 H1 1.00(3) . ?
C2 N1 1.349(3) . ?
C2 Sc1 2.291(3) . ?
C2 Sc3 2.367(2) . ?
C2 Sc2 2.401(2) . ?
C4 N1 1.491(3) . ?
C4 C5 1.519(4) . ?
C4 C7 1.522(4) . ?
C4 C6 1.529(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O1 1.423(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O2 1.407(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O3 1.419(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.401(4) . ?
C11 C12 1.418(4) . ?
C11 C16 1.497(4) . ?
C11 Sc1 2.517(3) . ?
C12 C13 1.411(4) . ?
C12 C17 1.504(4) . ?
C12 Sc1 2.522(3) . ?
C13 C14 1.411(4) . ?
C13 C18 1.506(4) . ?
C13 Sc1 2.561(3) . ?
C14 C15 1.421(4) . ?
C14 C19 1.502(4) . ?
C14 Sc1 2.583(3) . ?
C15 C20 1.506(4) . ?
C15 Sc1 2.542(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.415(4) . ?
C21 C22 1.418(4) . ?
C21 C26 1.506(4) . ?
C21 Sc2 2.491(3) . ?
C22 C23 1.411(4) . ?
C22 C27 1.501(4) . ?
C22 Sc2 2.495(3) . ?
C23 C24 1.415(4) . ?
C23 C28 1.502(4) . ?
C23 Sc2 2.491(3) . ?
C24 C25 1.421(4) . ?
C24 C29 1.506(4) . ?
C24 Sc2 2.494(3) . ?
C25 C30 1.507(4) . ?
C25 Sc2 2.488(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C35 1.410(4) . ?
C31 C32 1.412(4) . ?
C31 C36 1.498(5) . ?
C31 Sc3 2.502(3) . ?
C32 C33 1.414(5) . ?
C32 C37 1.508(4) . ?
C32 Sc3 2.498(3) . ?
C33 C34 1.410(4) . ?
C33 C38 1.509(5) . ?
C33 Sc3 2.490(3) . ?
C34 C35 1.407(5) . ?
C34 C39 1.503(5) . ?
C34 Sc3 2.499(3) . ?
C35 C40 1.513(4) . ?
C35 Sc3 2.494(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.375(4) . ?
C41 Sc6 2.251(3) . ?
C41 Sc4 2.271(3) . ?
C41 H41 0.99(3) . ?
C42 N2 1.353(3) . ?
C42 Sc5 2.281(3) . ?
C42 Sc4 2.355(2) . ?
C42 Sc6 2.429(2) . ?
C43 N2 1.487(3) . ?
C43 C46 1.519(4) . ?
C43 C45 1.524(4) . ?
C43 C44 1.532(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O4 1.407(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 O5 1.419(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O6 1.424(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.404(4) . ?
C50 C54 1.408(4) . ?
C50 C55 1.505(4) . ?
C50 Sc4 2.481(3) . ?
C51 C52 1.418(4) . ?
C51 C56 1.511(4) . ?
C51 Sc4 2.488(3) . ?
C52 C53 1.408(4) . ?
C52 C57 1.502(4) . ?
C52 Sc4 2.483(3) . ?
C53 C54 1.411(4) . ?
C53 C58 1.505(4) . ?
C53 Sc4 2.493(3) . ?
C54 C59 1.508(4) . ?
C54 Sc4 2.484(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C64 1.413(4) . ?
C60 C61 1.414(4) . ?
C60 C65 1.508(4) . ?
C60 Sc5 2.543(3) . ?
C61 C62 1.408(4) . ?
C61 C66 1.510(4) . ?
C61 Sc5 2.545(3) . ?
C62 C63 1.419(4) . ?
C62 C67 1.511(4) . ?
C62 Sc5 2.535(3) . ?
C63 C64 1.422(4) . ?
C63 C68 1.504(4) . ?
C63 Sc5 2.536(3) . ?
C64 C69 1.504(4) . ?
C64 Sc5 2.541(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C74 1.413(4) . ?
C70 C71 1.419(4) . ?
C70 C75 1.513(4) . ?
C70 Sc6 2.491(2) . ?
C71 C72 1.414(4) . ?
C71 C76 1.502(4) . ?
C71 Sc6 2.476(3) . ?
C72 C73 1.410(4) . ?
C72 C77 1.507(4) . ?
C72 Sc6 2.475(3) . ?
C73 C74 1.414(4) . ?
C73 C78 1.505(4) . ?
C73 Sc6 2.497(2) . ?
C74 C79 1.505(4) . ?
C74 Sc6 2.507(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
N1 Sc1 2.106(2) . ?
N2 Sc5 2.102(2) . ?
O1 Sc2 2.0875(18) . ?
O1 Sc1 2.1094(18) . ?
O2 Sc3 2.0785(18) . ?
O2 Sc2 2.0819(19) . ?
O3 Sc3 2.0916(19) . ?
O3 Sc1 2.1078(18) . ?
O4 Sc6 2.0737(18) . ?
O4 Sc4 2.0739(18) . ?
O5 Sc4 2.0932(18) . ?
O5 Sc5 2.1112(18) . ?
O6 Sc6 2.0944(18) . ?
O6 Sc5 2.1185(17) . ?
Sc1 Sc3 3.3192(7) . ?
Sc1 Sc2 3.3318(7) . ?
Sc2 Sc3 3.0141(7) . ?
Sc4 Sc6 3.0037(7) . ?
Sc4 Sc5 3.3048(7) . ?
Sc5 Sc6 3.3636(6) . ?



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 Sc2 78.96(15) . . ?
C2 C1 Sc3 76.49(16) . . ?
Sc2 C1 Sc3 83.59(9) . . ?
C2 C1 H1 126.3(15) . . ?
Sc2 C1 H1 133.5(15) . . ?
Sc3 C1 H1 135.7(15) . . ?
N1 C2 C1 143.4(2) . . ?
N1 C2 Sc1 64.80(13) . . ?
C1 C2 Sc1 151.80(19) . . ?
N1 C2 Sc3 133.10(18) . . ?
C1 C2 Sc3 69.07(15) . . ?
Sc1 C2 Sc3 90.89(9) . . ?
N1 C2 Sc2 136.70(17) . . ?
C1 C2 Sc2 66.81(15) . . ?
Sc1 C2 Sc2 90.46(8) . . ?
Sc3 C2 Sc2 78.41(8) . . ?
N1 C4 C5 108.7(2) . . ?
N1 C4 C7 109.9(2) . . ?
C5 C4 C7 110.3(3) . . ?
N1 C4 C6 110.2(2) . . ?
C5 C4 C6 110.7(2) . . ?
C7 C4 C6 107.1(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.1(2) . . ?
C15 C11 C16 122.5(3) . . ?
C12 C11 C16 128.3(3) . . ?
C15 C11 Sc1 74.91(16) . . ?
C12 C11 Sc1 73.87(15) . . ?
C16 C11 Sc1 126.70(19) . . ?
C13 C12 C11 107.5(2) . . ?
C13 C12 C17 124.2(3) . . ?
C11 C12 C17 127.7(3) . . ?
C13 C12 Sc1 75.40(15) . . ?
C11 C12 Sc1 73.43(15) . . ?
C17 C12 Sc1 124.32(19) . . ?
C12 C13 C14 108.8(2) . . ?
C12 C13 C18 123.2(3) . . ?
C14 C13 C18 127.3(3) . . ?
C12 C13 Sc1 72.39(14) . . ?
C14 C13 Sc1 74.96(15) . . ?
C18 C13 Sc1 126.1(2) . . ?
C13 C14 C15 107.1(2) . . ?
C13 C14 C19 125.9(3) . . ?
C15 C14 C19 126.0(3) . . ?
C13 C14 Sc1 73.20(15) . . ?
C15 C14 Sc1 72.30(15) . . ?
C19 C14 Sc1 128.6(2) . . ?
C11 C15 C14 108.5(2) . . ?
C11 C15 C20 123.8(3) . . ?
C14 C15 C20 127.0(3) . . ?
C11 C15 Sc1 72.94(16) . . ?
C14 C15 Sc1 75.51(16) . . ?
C20 C15 Sc1 125.2(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 108.0(3) . . ?
C25 C21 C26 125.6(3) . . ?
C22 C21 C26 125.9(3) . . ?
C25 C21 Sc2 73.35(16) . . ?
C22 C21 Sc2 73.62(17) . . ?
C26 C21 Sc2 125.1(2) . . ?
C23 C22 C21 107.9(3) . . ?
C23 C22 C27 125.4(3) . . ?
C21 C22 C27 126.5(3) . . ?
C23 C22 Sc2 73.41(16) . . ?
C21 C22 Sc2 73.35(16) . . ?
C27 C22 Sc2 123.4(2) . . ?
C22 C23 C24 108.5(3) . . ?
C22 C23 C28 125.0(3) . . ?
C24 C23 C28 126.4(3) . . ?
C22 C23 Sc2 73.72(16) . . ?
C24 C23 Sc2 73.63(16) . . ?
C28 C23 Sc2 121.7(2) . . ?
C23 C24 C25 107.6(3) . . ?
C23 C24 C29 125.9(3) . . ?
C25 C24 C29 126.0(3) . . ?
C23 C24 Sc2 73.38(15) . . ?
C25 C24 Sc2 73.18(15) . . ?
C29 C24 Sc2 125.8(2) . . ?
C21 C25 C24 108.0(2) . . ?
C21 C25 C30 124.6(3) . . ?
C24 C25 C30 127.3(3) . . ?
C21 C25 Sc2 73.63(15) . . ?
C24 C25 Sc2 73.67(15) . . ?
C30 C25 Sc2 121.9(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 107.8(3) . . ?
C35 C31 C36 124.7(3) . . ?
C32 C31 C36 127.1(3) . . ?
C35 C31 Sc3 73.30(16) . . ?
C32 C31 Sc3 73.45(16) . . ?
C36 C31 Sc3 124.3(2) . . ?
C33 C32 C31 107.8(3) . . ?
C33 C32 C37 126.1(3) . . ?
C31 C32 C37 125.8(3) . . ?
C33 C32 Sc3 73.22(16) . . ?
C31 C32 Sc3 73.75(15) . . ?
C37 C32 Sc3 124.0(2) . . ?
C34 C33 C32 108.2(3) . . ?
C34 C33 C38 125.9(3) . . ?
C32 C33 C38 125.8(3) . . ?
C34 C33 Sc3 73.94(16) . . ?
C32 C33 Sc3 73.86(16) . . ?
C38 C33 Sc3 121.0(2) . . ?
C35 C34 C33 107.8(3) . . ?
C35 C34 C39 126.5(3) . . ?
C33 C34 C39 125.5(3) . . ?
C35 C34 Sc3 73.43(16) . . ?
C33 C34 Sc3 73.22(16) . . ?
C39 C34 Sc3 123.0(2) . . ?
C34 C35 C31 108.4(3) . . ?
C34 C35 C40 126.3(3) . . ?
C31 C35 C40 124.8(3) . . ?
C34 C35 Sc3 73.84(16) . . ?
C31 C35 Sc3 73.93(16) . . ?
C40 C35 Sc3 124.61(19) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Sc6 80.19(15) . . ?
C42 C41 Sc4 76.08(15) . . ?
Sc6 C41 Sc4 83.26(9) . . ?
C42 C41 H41 125.4(15) . . ?
Sc6 C41 H41 132.7(15) . . ?
Sc4 C41 H41 136.9(15) . . ?
N2 C42 C41 143.0(2) . . ?
N2 C42 Sc5 64.95(13) . . ?
C41 C42 Sc5 151.95(19) . . ?
N2 C42 Sc4 134.52(17) . . ?
C41 C42 Sc4 69.40(15) . . ?
Sc5 C42 Sc4 90.93(9) . . ?
N2 C42 Sc6 136.34(17) . . ?
C41 C42 Sc6 65.91(14) . . ?
Sc5 C42 Sc6 91.09(9) . . ?
Sc4 C42 Sc6 77.77(7) . . ?
N2 C43 C46 109.6(2) . . ?
N2 C43 C45 108.8(2) . . ?
C46 C43 C45 109.3(2) . . ?
N2 C43 C44 110.4(2) . . ?
C46 C43 C44 107.9(2) . . ?
C45 C43 C44 110.9(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 H48A 109.5 . . ?
O5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C49 H49A 109.5 . . ?
O6 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O6 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C54 108.5(3) . . ?
C51 C50 C55 125.6(3) . . ?
C54 C50 C55 125.9(3) . . ?
C51 C50 Sc4 73.88(16) . . ?
C54 C50 Sc4 73.66(15) . . ?
C55 C50 Sc4 121.3(2) . . ?
C50 C51 C52 107.6(3) . . ?
C50 C51 C56 125.3(3) . . ?
C52 C51 C56 126.8(3) . . ?
C50 C51 Sc4 73.29(16) . . ?
C52 C51 Sc4 73.21(16) . . ?
C56 C51 Sc4 123.1(2) . . ?
C53 C52 C51 108.0(3) . . ?
C53 C52 C57 125.1(3) . . ?
C51 C52 C57 126.5(3) . . ?
C53 C52 Sc4 73.97(16) . . ?
C51 C52 Sc4 73.64(16) . . ?
C57 C52 Sc4 123.1(2) . . ?
C52 C53 C54 108.0(3) . . ?
C52 C53 C58 124.7(3) . . ?
C54 C53 C58 127.1(3) . . ?
C52 C53 Sc4 73.17(15) . . ?
C54 C53 Sc4 73.19(15) . . ?
C58 C53 Sc4 123.9(2) . . ?
C50 C54 C53 107.9(3) . . ?
C50 C54 C59 125.7(3) . . ?
C53 C54 C59 126.0(3) . . ?
C50 C54 Sc4 73.38(15) . . ?
C53 C54 Sc4 73.87(15) . . ?
C59 C54 Sc4 124.3(2) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C64 C60 C61 108.6(3) . . ?
C64 C60 C65 123.3(3) . . ?
C61 C60 C65 127.3(3) . . ?
C64 C60 Sc5 73.82(16) . . ?
C61 C60 Sc5 73.95(16) . . ?
C65 C60 Sc5 126.2(2) . . ?
C62 C61 C60 107.8(3) . . ?
C62 C61 C66 126.0(3) . . ?
C60 C61 C66 125.2(3) . . ?
C62 C61 Sc5 73.54(16) . . ?
C60 C61 Sc5 73.77(16) . . ?
C66 C61 Sc5 127.4(2) . . ?
C61 C62 C63 108.4(3) . . ?
C61 C62 C67 127.9(3) . . ?
C63 C62 C67 123.4(3) . . ?
C61 C62 Sc5 74.29(16) . . ?
C63 C62 Sc5 73.77(15) . . ?
C67 C62 Sc5 123.2(2) . . ?
C62 C63 C64 107.7(3) . . ?
C62 C63 C68 123.6(3) . . ?
C64 C63 C68 128.0(3) . . ?
C62 C63 Sc5 73.73(15) . . ?
C64 C63 Sc5 73.96(15) . . ?
C68 C63 Sc5 125.9(2) . . ?
C60 C64 C63 107.6(3) . . ?
C60 C64 C69 123.2(3) . . ?
C63 C64 C69 128.8(3) . . ?
C60 C64 Sc5 73.91(16) . . ?
C63 C64 Sc5 73.52(15) . . ?
C69 C64 Sc5 124.37(19) . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C74 C70 C71 108.0(2) . . ?
C74 C70 C75 125.4(3) . . ?
C71 C70 C75 126.3(3) . . ?
C74 C70 Sc6 74.22(14) . . ?
C71 C70 Sc6 72.83(14) . . ?
C75 C70 Sc6 124.18(19) . . ?
C72 C71 C70 107.6(2) . . ?
C72 C71 C76 124.6(3) . . ?
C70 C71 C76 127.5(3) . . ?
C72 C71 Sc6 73.35(14) . . ?
C70 C71 Sc6 73.98(15) . . ?
C76 C71 Sc6 123.05(19) . . ?
C73 C72 C71 108.4(2) . . ?
C73 C72 C77 125.6(3) . . ?
C71 C72 C77 125.6(3) . . ?
C73 C72 Sc6 74.38(14) . . ?
C71 C72 Sc6 73.47(15) . . ?
C77 C72 Sc6 123.99(17) . . ?
C72 C73 C74 107.8(2) . . ?
C72 C73 C78 126.4(3) . . ?
C74 C73 C78 125.6(3) . . ?
C72 C73 Sc6 72.67(14) . . ?
C74 C73 Sc6 74.01(15) . . ?
C78 C73 Sc6 123.09(18) . . ?
C70 C74 C73 108.2(2) . . ?
C70 C74 C79 126.3(3) . . ?
C73 C74 C79 125.3(3) . . ?
C70 C74 Sc6 72.95(14) . . ?
C73 C74 Sc6 73.17(14) . . ?
C79 C74 Sc6 123.83(19) . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C2 N1 C4 119.8(2) . . ?
C2 N1 Sc1 79.76(14) . . ?
C4 N1 Sc1 160.23(17) . . ?
C42 N2 C43 120.0(2) . . ?
C42 N2 Sc5 79.40(14) . . ?
C43 N2 Sc5 160.17(17) . . ?
C8 O1 Sc2 117.68(17) . . ?
C8 O1 Sc1 129.31(18) . . ?
Sc2 O1 Sc1 105.10(7) . . ?
C9 O2 Sc3 132.65(19) . . ?
C9 O2 Sc2 131.13(18) . . ?
Sc3 O2 Sc2 92.85(7) . . ?
C10 O3 Sc3 119.58(17) . . ?
C10 O3 Sc1 128.57(17) . . ?
Sc3 O3 Sc1 104.45(8) . . ?
C47 O4 Sc6 130.96(18) . . ?
C47 O4 Sc4 134.14(18) . . ?
Sc6 O4 Sc4 92.80(7) . . ?
C48 O5 Sc4 117.01(17) . . ?
C48 O5 Sc5 129.33(18) . . ?
Sc4 O5 Sc5 103.63(8) . . ?
C49 O6 Sc6 117.37(17) . . ?
C49 O6 Sc5 129.12(17) . . ?
Sc6 O6 Sc5 105.96(8) . . ?
N1 Sc1 O3 103.95(8) . . ?
N1 Sc1 O1 106.61(8) . . ?
O3 Sc1 O1 97.28(7) . . ?
N1 Sc1 C2 35.43(8) . . ?
O3 Sc1 C2 82.00(8) . . ?
O1 Sc1 C2 82.34(8) . . ?
N1 Sc1 C11 95.17(9) . . ?
O3 Sc1 C11 111.72(8) . . ?
O1 Sc1 C11 138.23(8) . . ?
C2 Sc1 C11 129.54(9) . . ?
N1 Sc1 C12 96.58(9) . . ?
O3 Sc1 C12 141.14(8) . . ?
O1 Sc1 C12 108.06(8) . . ?
C2 Sc1 C12 129.35(9) . . ?
C11 Sc1 C12 32.70(9) . . ?
N1 Sc1 C15 122.80(9) . . ?
O3 Sc1 C15 87.63(8) . . ?
O1 Sc1 C15 127.54(9) . . ?
C2 Sc1 C15 149.55(9) . . ?
C11 Sc1 C15 32.15(9) . . ?
C12 Sc1 C15 53.59(9) . . ?
N1 Sc1 C13 125.77(9) . . ?
O3 Sc1 C13 127.33(8) . . ?
O1 Sc1 C13 85.26(8) . . ?
C2 Sc1 C13 149.49(9) . . ?
C11 Sc1 C13 53.39(9) . . ?
C12 Sc1 C13 32.21(9) . . ?
C15 Sc1 C13 53.04(9) . . ?
N1 Sc1 C14 147.60(9) . . ?
O3 Sc1 C14 96.11(8) . . ?
O1 Sc1 C14 95.59(8) . . ?
C2 Sc1 C14 176.97(9) . . ?
C11 Sc1 C14 53.36(9) . . ?
C12 Sc1 C14 53.38(9) . . ?
C15 Sc1 C14 32.19(9) . . ?
C13 Sc1 C14 31.84(9) . . ?
N1 Sc1 Sc3 74.80(6) . . ?
O3 Sc1 Sc3 37.60(5) . . ?
O1 Sc1 Sc3 83.37(5) . . ?
C2 Sc1 Sc3 45.48(6) . . ?
C11 Sc1 Sc3 137.48(6) . . ?
C12 Sc1 Sc3 167.50(7) . . ?
C15 Sc1 Sc3 123.46(6) . . ?
C13 Sc1 Sc3 158.83(7) . . ?
C14 Sc1 Sc3 132.22(7) . . ?
N1 Sc1 Sc2 76.68(6) . . ?
O3 Sc1 Sc2 83.53(5) . . ?
O1 Sc1 Sc2 37.22(5) . . ?
C2 Sc1 Sc2 46.11(6) . . ?
C11 Sc1 Sc2 164.26(7) . . ?
C12 Sc1 Sc2 133.78(7) . . ?
C15 Sc1 Sc2 160.18(7) . . ?
C13 Sc1 Sc2 120.87(6) . . ?
C14 Sc1 Sc2 131.44(7) . . ?
Sc3 Sc1 Sc2 53.895(14) . . ?
O2 Sc2 O1 93.36(8) . . ?
O2 Sc2 C1 87.03(9) . . ?
O1 Sc2 C1 114.10(9) . . ?
O2 Sc2 C2 93.20(8) . . ?
O1 Sc2 C2 80.14(8) . . ?
C1 Sc2 C2 34.23(9) . . ?
O2 Sc2 C25 137.01(9) . . ?
O1 Sc2 C25 92.64(8) . . ?
C1 Sc2 C25 128.22(10) . . ?
C2 Sc2 C25 129.75(9) . . ?
O2 Sc2 C23 92.44(9) . . ?
O1 Sc2 C23 133.84(8) . . ?
C1 Sc2 C23 111.92(10) . . ?
C2 Sc2 C23 145.07(9) . . ?
C25 Sc2 C23 54.72(9) . . ?
O2 Sc2 C21 145.58(9) . . ?
O1 Sc2 C21 116.10(9) . . ?
C1 Sc2 C21 95.90(10) . . ?
C2 Sc2 C21 108.37(9) . . ?
C25 Sc2 C21 33.02(10) . . ?
C23 Sc2 C21 54.64(10) . . ?
O2 Sc2 C24 104.18(9) . . ?
O1 Sc2 C24 101.70(8) . . ?
C1 Sc2 C24 141.86(10) . . ?
C2 Sc2 C24 162.32(9) . . ?
C25 Sc2 C24 33.14(9) . . ?
C23 Sc2 C24 32.98(9) . . ?
C21 Sc2 C24 54.81(10) . . ?
O2 Sc2 C22 113.45(9) . . ?
O1 Sc2 C22 147.03(9) . . ?
C1 Sc2 C22 87.25(10) . . ?
C2 Sc2 C22 115.30(9) . . ?
C25 Sc2 C22 54.76(9) . . ?
C23 Sc2 C22 32.87(10) . . ?
C21 Sc2 C22 33.03(10) . . ?
C24 Sc2 C22 54.73(10) . . ?
O2 Sc2 Sc3 43.53(5) . . ?
O1 Sc2 Sc3 91.86(5) . . ?
C1 Sc2 Sc3 48.56(7) . . ?
C2 Sc2 Sc3 50.29(6) . . ?
C25 Sc2 Sc3 175.40(7) . . ?
C23 Sc2 Sc3 122.09(7) . . ?
C21 Sc2 Sc3 142.95(7) . . ?
C24 Sc2 Sc3 146.15(7) . . ?
C22 Sc2 Sc3 120.67(7) . . ?
O2 Sc2 Sc1 87.45(5) . . ?
O1 Sc2 Sc1 37.68(5) . . ?
C1 Sc2 Sc1 76.65(7) . . ?
C2 Sc2 Sc1 43.43(6) . . ?
C25 Sc2 Sc1 120.79(7) . . ?
C23 Sc2 Sc1 171.42(7) . . ?
C21 Sc2 Sc1 126.65(7) . . ?
C24 Sc2 Sc1 139.02(7) . . ?
C22 Sc2 Sc1 153.07(7) . . ?
Sc3 Sc2 Sc1 62.840(15) . . ?
O2 Sc3 O3 93.40(8) . . ?
O2 Sc3 C1 86.46(9) . . ?
O3 Sc3 C1 114.43(8) . . ?
O2 Sc3 C2 94.30(8) . . ?
O3 Sc3 C2 80.52(8) . . ?
C1 Sc3 C2 34.43(9) . . ?
O2 Sc3 C33 92.88(9) . . ?
O3 Sc3 C33 137.26(9) . . ?
C1 Sc3 C33 108.14(10) . . ?
C2 Sc3 C33 140.93(10) . . ?
O2 Sc3 C35 147.17(9) . . ?
O3 Sc3 C35 111.59(10) . . ?
C1 Sc3 C35 101.15(10) . . ?
C2 Sc3 C35 110.08(9) . . ?
C33 Sc3 C35 54.34(10) . . ?
O2 Sc3 C32 100.05(8) . . ?
O3 Sc3 C32 104.45(9) . . ?
C1 Sc3 C32 140.15(10) . . ?
C2 Sc3 C32 164.43(9) . . ?
C33 Sc3 C32 32.92(10) . . ?
C35 Sc3 C32 54.35(9) . . ?
O2 Sc3 C34 117.59(10) . . ?
O3 Sc3 C34 143.68(10) . . ?
C1 Sc3 C34 87.54(10) . . ?
C2 Sc3 C34 113.12(9) . . ?
C33 Sc3 C34 32.83(10) . . ?
C35 Sc3 C34 32.73(11) . . ?
C32 Sc3 C34 54.46(10) . . ?
O2 Sc3 C31 131.53(9) . . ?
O3 Sc3 C31 91.39(9) . . ?
C1 Sc3 C31 133.89(10) . . ?
C2 Sc3 C31 133.99(9) . . ?
C33 Sc3 C31 54.43(10) . . ?
C35 Sc3 C31 32.77(10) . . ?
C32 Sc3 C31 32.80(10) . . ?
C34 Sc3 C31 54.37(11) . . ?
O2 Sc3 Sc2 43.62(5) . . ?
O3 Sc3 Sc2 92.28(5) . . ?
C1 Sc3 Sc2 47.86(7) . . ?
C2 Sc3 Sc2 51.30(6) . . ?
C33 Sc3 Sc2 120.16(7) . . ?
C35 Sc3 Sc2 147.92(8) . . ?
C32 Sc3 Sc2 141.47(7) . . ?
C34 Sc3 Sc2 122.92(8) . . ?
C31 Sc3 Sc2 174.12(7) . . ?
O2 Sc3 Sc1 87.84(5) . . ?
O3 Sc3 Sc1 37.95(5) . . ?
C1 Sc3 Sc1 76.64(7) . . ?
C2 Sc3 Sc1 43.63(6) . . ?
C33 Sc3 Sc1 175.20(8) . . ?
C35 Sc3 Sc1 124.96(7) . . ?
C32 Sc3 Sc1 142.30(8) . . ?
C34 Sc3 Sc1 149.34(8) . . ?
C31 Sc3 Sc1 121.98(7) . . ?
Sc2 Sc3 Sc1 63.265(15) . . ?
O4 Sc4 O5 92.36(7) . . ?
O4 Sc4 C41 87.15(8) . . ?
O5 Sc4 C41 115.01(8) . . ?
O4 Sc4 C42 95.02(8) . . ?
O5 Sc4 C42 81.12(8) . . ?
C41 Sc4 C42 34.52(9) . . ?
O4 Sc4 C50 94.62(9) . . ?
O5 Sc4 C50 139.82(8) . . ?
C41 Sc4 C50 104.84(10) . . ?
C42 Sc4 C50 137.26(9) . . ?
O4 Sc4 C52 149.09(9) . . ?
O5 Sc4 C52 109.13(9) . . ?
C41 Sc4 C52 102.63(10) . . ?
C42 Sc4 C52 109.71(9) . . ?
C50 Sc4 C52 54.63(10) . . ?
O4 Sc4 C54 98.61(8) . . ?
O5 Sc4 C54 106.86(8) . . ?
C41 Sc4 C54 137.47(10) . . ?
C42 Sc4 C54 163.82(9) . . ?
C50 Sc4 C54 32.95(9) . . ?
C52 Sc4 C54 54.64(10) . . ?
O4 Sc4 C51 121.01(9) . . ?
O5 Sc4 C51 142.11(9) . . ?
C41 Sc4 C51 86.28(9) . . ?
C42 Sc4 C51 110.49(9) . . ?
C50 Sc4 C51 32.82(10) . . ?
C52 Sc4 C51 33.15(10) . . ?
C54 Sc4 C51 54.63(10) . . ?
O4 Sc4 C53 129.10(9) . . ?
O5 Sc4 C53 91.27(8) . . ?
C41 Sc4 C53 135.44(10) . . ?
C42 Sc4 C53 135.62(9) . . ?
C50 Sc4 C53 54.55(9) . . ?
C52 Sc4 C53 32.86(10) . . ?
C54 Sc4 C53 32.94(9) . . ?
C51 Sc4 C53 54.65(9) . . ?
O4 Sc4 Sc6 43.60(5) . . ?
O5 Sc4 Sc6 92.75(5) . . ?
C41 Sc4 Sc6 48.08(6) . . ?
C42 Sc4 Sc6 52.22(6) . . ?
C50 Sc4 Sc6 118.84(7) . . ?
C52 Sc4 Sc6 149.89(8) . . ?
C54 Sc4 Sc6 138.87(7) . . ?
C51 Sc4 Sc6 123.32(7) . . ?
C53 Sc4 Sc6 171.81(7) . . ?
O4 Sc4 Sc5 88.15(5) . . ?
O5 Sc4 Sc5 38.38(5) . . ?
C41 Sc4 Sc5 76.71(7) . . ?
C42 Sc4 Sc5 43.64(6) . . ?
C50 Sc4 Sc5 176.88(7) . . ?
C52 Sc4 Sc5 122.51(7) . . ?
C54 Sc4 Sc5 145.11(7) . . ?
C51 Sc4 Sc5 145.60(8) . . ?
C53 Sc4 Sc5 122.45(7) . . ?
Sc6 Sc4 Sc5 64.235(15) . . ?
N2 Sc5 O5 105.65(8) . . ?
N2 Sc5 O6 104.97(8) . . ?
O5 Sc5 O6 97.41(7) . . ?
N2 Sc5 C42 35.65(8) . . ?
O5 Sc5 C42 82.51(8) . . ?
O6 Sc5 C42 81.63(8) . . ?
N2 Sc5 C62 123.45(9) . . ?
O5 Sc5 C62 85.36(8) . . ?
O6 Sc5 C62 128.88(9) . . ?
C42 Sc5 C62 148.49(9) . . ?
N2 Sc5 C63 95.27(9) . . ?
O5 Sc5 C63 109.79(9) . . ?
O6 Sc5 C63 140.18(9) . . ?
C42 Sc5 C63 129.19(10) . . ?
C62 Sc5 C63 32.50(10) . . ?
N2 Sc5 C64 96.22(9) . . ?
O5 Sc5 C64 138.98(8) . . ?
O6 Sc5 C64 110.05(8) . . ?
C42 Sc5 C64 130.07(9) . . ?
C62 Sc5 C64 53.72(9) . . ?
C63 Sc5 C64 32.52(9) . . ?
N2 Sc5 C60 125.07(9) . . ?
O5 Sc5 C60 126.04(9) . . ?
O6 Sc5 C60 87.05(8) . . ?
C42 Sc5 C60 150.58(9) . . ?
C62 Sc5 C60 53.35(9) . . ?
C63 Sc5 C60 53.53(9) . . ?
C64 Sc5 C60 32.26(10) . . ?
N2 Sc5 C61 147.82(9) . . ?
O5 Sc5 C61 94.23(8) . . ?
O6 Sc5 C61 97.06(9) . . ?
C42 Sc5 C61 176.28(10) . . ?
C62 Sc5 C61 32.17(10) . . ?
C63 Sc5 C61 53.64(10) . . ?
C64 Sc5 C61 53.65(10) . . ?
C60 Sc5 C61 32.28(9) . . ?
N2 Sc5 Sc4 75.41(6) . . ?
O5 Sc5 Sc4 37.99(5) . . ?
O6 Sc5 Sc4 83.56(5) . . ?
C42 Sc5 Sc4 45.43(6) . . ?
C62 Sc5 Sc4 121.29(7) . . ?
C63 Sc5 Sc4 135.31(7) . . ?
C64 Sc5 Sc4 165.71(7) . . ?
C60 Sc5 Sc4 159.23(7) . . ?
C61 Sc5 Sc4 131.05(7) . . ?
N2 Sc5 Sc6 76.72(6) . . ?
O5 Sc5 Sc6 82.87(5) . . ?
O6 Sc5 Sc6 36.77(5) . . ?
C42 Sc5 Sc6 46.23(6) . . ?
C62 Sc5 Sc6 158.95(8) . . ?
C63 Sc5 Sc6 166.66(7) . . ?
C64 Sc5 Sc6 136.61(7) . . ?
C60 Sc5 Sc6 122.70(7) . . ?
C61 Sc5 Sc6 131.73(7) . . ?
Sc4 Sc5 Sc6 53.534(14) . . ?
O4 Sc6 O6 93.95(8) . . ?
O4 Sc6 C41 87.68(8) . . ?
O6 Sc6 C41 112.41(8) . . ?
O4 Sc6 C42 92.84(8) . . ?
O6 Sc6 C42 78.65(8) . . ?
C41 Sc6 C42 33.89(9) . . ?
O4 Sc6 C72 144.27(8) . . ?
O6 Sc6 C72 116.56(8) . . ?
C41 Sc6 C72 96.52(9) . . ?
C42 Sc6 C72 110.24(8) . . ?
O4 Sc6 C71 134.64(8) . . ?
O6 Sc6 C71 94.03(8) . . ?
C41 Sc6 C71 129.18(10) . . ?
C42 Sc6 C71 132.50(9) . . ?
C72 Sc6 C71 33.19(9) . . ?
O4 Sc6 C70 101.83(8) . . ?
O6 Sc6 C70 104.31(8) . . ?
C41 Sc6 C70 141.32(9) . . ?
C42 Sc6 C70 164.71(9) . . ?
C72 Sc6 C70 54.82(9) . . ?
C71 Sc6 C70 33.19(9) . . ?
O4 Sc6 C73 112.62(8) . . ?
O6 Sc6 C73 148.10(8) . . ?
C41 Sc6 C73 86.98(9) . . ?
C42 Sc6 C73 115.58(9) . . ?
C72 Sc6 C73 32.96(9) . . ?
C71 Sc6 C73 54.86(9) . . ?
C70 Sc6 C73 54.64(9) . . ?
O4 Sc6 C74 90.82(8) . . ?
O6 Sc6 C74 136.46(8) . . ?
C41 Sc6 C74 111.01(9) . . ?
C42 Sc6 C74 144.33(9) . . ?
C72 Sc6 C74 54.52(9) . . ?
C71 Sc6 C74 54.71(9) . . ?
C70 Sc6 C74 32.83(9) . . ?
C73 Sc6 C74 32.82(9) . . ?
O4 Sc6 Sc4 43.60(5) . . ?
O6 Sc6 Sc4 91.96(5) . . ?
C41 Sc6 Sc4 48.65(7) . . ?
C42 Sc6 Sc4 50.01(6) . . ?
C72 Sc6 Sc4 143.01(7) . . ?
C71 Sc6 Sc4 173.92(7) . . ?
C70 Sc6 Sc4 143.40(7) . . ?
C73 Sc6 Sc4 119.33(6) . . ?
C74 Sc6 Sc4 119.65(7) . . ?
O4 Sc6 Sc5 86.57(5) . . ?
O6 Sc6 Sc5 37.27(5) . . ?
C41 Sc6 Sc5 75.65(6) . . ?
C42 Sc6 Sc5 42.69(6) . . ?
C72 Sc6 Sc5 128.90(6) . . ?
C71 Sc6 Sc5 123.68(7) . . ?
C70 Sc6 Sc5 141.53(7) . . ?
C73 Sc6 Sc5 153.76(6) . . ?
C74 Sc6 Sc5 172.76(7) . . ?
Sc4 Sc6 Sc5 62.231(15) . . ?



_refine_diff_density_max         0.426

_refine_diff_density_min         -0.363

_refine_diff_density_rms         0.058













_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_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_Deng01-2021
_database_code_depnum_ccdc_archive 'CCDC 2068269'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[(Cp*)Sc(OMe)]3[CHC(Ph)N]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H120 N2 O6 Sc6'
_chemical_formula_sum            'C82 H120 N2 O6 Sc6'
_chemical_formula_weight         1499.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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                   16.9260(15)
_cell_length_b                   17.5138(18)
_cell_length_c                   18.0380(17)
_cell_angle_alpha                67.491(3)
_cell_angle_beta                 87.569(3)
_cell_angle_gamma                79.633(3)
_cell_volume                     4857.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9074
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.11

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.437
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_T_max  0.970
_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            133745
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.920
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             17000
_reflns_number_gt                10814
_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 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, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0927P)²+4.9022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17000
_refine_ls_number_parameters     894
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1974
_refine_ls_wR_factor_gt          0.1653
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2956(2) 0.7095(3) 0.0861(2) 0.0358(9) Uani 1 1 d . . . . .
C2 C 0.2884(2) 0.7627(3) 0.1262(2) 0.0335(9) Uani 1 1 d . . . . .
C3 C 0.2207(2) 0.8333(3) 0.1203(2) 0.0376(10) Uani 1 1 d . . . . .
C4 C 0.2169(3) 0.8733(4) 0.1724(3) 0.0686(16) Uani 1 1 d . . . . .
H4 H 0.258089 0.856506 0.212568 0.082 Uiso 1 1 calc R U . . .
C5 C 0.1539(3) 0.9382(4) 0.1679(4) 0.090(2) Uani 1 1 d . . . . .
H5 H 0.153613 0.966324 0.203768 0.108 Uiso 1 1 calc R U . . .
C6 C 0.0935(3) 0.9615(4) 0.1134(4) 0.0700(16) Uani 1 1 d . . . . .
H6 H 0.050130 1.005231 0.111001 0.084 Uiso 1 1 calc R U . . .
C7 C 0.0955(3) 0.9211(3) 0.0610(3) 0.0632(15) Uani 1 1 d . . . . .
H7 H 0.053128 0.937273 0.022207 0.076 Uiso 1 1 calc R U . . .
C8 C 0.1576(3) 0.8580(3) 0.0641(3) 0.0558(13) Uani 1 1 d . . . . .
H8 H 0.157818 0.830690 0.027598 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4820(4) 0.5397(4) 0.3504(4) 0.110(3) Uani 1 1 d . . . . .
H9A H 0.530622 0.559873 0.357004 0.164 Uiso 1 1 calc R U . . .
H9B H 0.496010 0.496595 0.327648 0.164 Uiso 1 1 calc R U . . .
H9C H 0.457961 0.515690 0.402824 0.164 Uiso 1 1 calc R U . . .
C10 C 0.6016(2) 0.6993(4) 0.1678(3) 0.0611(14) Uani 1 1 d . . . . .
H10A H 0.620455 0.685327 0.222873 0.092 Uiso 1 1 calc R U . . .
H10B H 0.627650 0.744303 0.130660 0.092 Uiso 1 1 calc R U . . .
H10C H 0.615207 0.649478 0.154206 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5096(3) 0.5316(3) 0.1559(3) 0.0578(7) Uani 1 1 d . . . . .
H11A H 0.543925 0.544434 0.109126 0.087 Uiso 1 1 calc R U . . .
H11B H 0.539535 0.528771 0.202509 0.087 Uiso 1 1 calc R U . . .
H11C H 0.493046 0.477524 0.167302 0.087 Uiso 1 1 calc R U . . .
C12 C 0.2611(3) 0.5311(4) 0.3192(3) 0.0633(14) Uani 1 1 d . . . . .
C13 C 0.2097(3) 0.5791(3) 0.2554(4) 0.0616(14) Uani 1 1 d . . . . .
C14 C 0.2262(3) 0.5496(3) 0.1945(3) 0.0563(13) Uani 1 1 d . . . . .
C15 C 0.2919(3) 0.4811(3) 0.2195(3) 0.0601(14) Uani 1 1 d . . . . .
C16 C 0.3124(3) 0.4694(3) 0.3000(3) 0.0598(14) Uani 1 1 d . . . . .
C17 C 0.2621(5) 0.5404(5) 0.4002(4) 0.103(2) Uani 1 1 d . . . . .
H17A H 0.305028 0.498104 0.435032 0.155 Uiso 1 1 calc R U . . .
H17B H 0.271776 0.596648 0.391736 0.155 Uiso 1 1 calc R U . . .
H17C H 0.210270 0.532478 0.425501 0.155 Uiso 1 1 calc R U . . .
C18 C 0.1427(4) 0.6499(4) 0.2555(5) 0.102(2) Uani 1 1 d . . . . .
H18A H 0.113881 0.675059 0.203405 0.152 Uiso 1 1 calc R U . . .
H18B H 0.105270 0.627383 0.297986 0.152 Uiso 1 1 calc R U . . .
H18C H 0.165828 0.692700 0.265320 0.152 Uiso 1 1 calc R U . . .
C19 C 0.1775(4) 0.5787(5) 0.1180(4) 0.115(3) Uani 1 1 d . . . . .
H19A H 0.201876 0.547991 0.084904 0.172 Uiso 1 1 calc R U . . .
H19B H 0.122593 0.568111 0.130548 0.172 Uiso 1 1 calc R U . . .
H19C H 0.176102 0.638974 0.088537 0.172 Uiso 1 1 calc R U . . .
C20 C 0.3273(4) 0.4301(5) 0.1718(5) 0.104(3) Uani 1 1 d . . . . .
H20A H 0.371861 0.386918 0.202838 0.156 Uiso 1 1 calc R U . . .
H20B H 0.286009 0.403257 0.160223 0.156 Uiso 1 1 calc R U . . .
H20C H 0.347207 0.466860 0.121348 0.156 Uiso 1 1 calc R U . . .
C21 C 0.3704(4) 0.3960(4) 0.3558(5) 0.111(3) Uani 1 1 d . . . . .
H21A H 0.398421 0.363230 0.325976 0.166 Uiso 1 1 calc R U . . .
H21B H 0.409720 0.416709 0.378297 0.166 Uiso 1 1 calc R U . . .
H21C H 0.340920 0.360421 0.399385 0.166 Uiso 1 1 calc R U . . .
C22 C 0.4575(3) 0.7315(4) 0.3888(3) 0.0589(14) Uani 1 1 d . . . . .
C23 C 0.5287(3) 0.7508(4) 0.3490(3) 0.0534(13) Uani 1 1 d . . . . .
C24 C 0.5096(3) 0.8282(3) 0.2835(3) 0.0491(12) Uani 1 1 d . . . . .
C25 C 0.4258(3) 0.8574(3) 0.2830(3) 0.0529(13) Uani 1 1 d . . . . .
C26 C 0.3941(3) 0.7965(4) 0.3486(3) 0.0599(15) Uani 1 1 d . . . . .
C27 C 0.4506(4) 0.6555(5) 0.4651(3) 0.107(3) Uani 1 1 d . . . . .
H27A H 0.394171 0.657050 0.480216 0.160 Uiso 1 1 calc R U . . .
H27B H 0.470452 0.604002 0.455666 0.160 Uiso 1 1 calc R U . . .
H27C H 0.482624 0.656661 0.508539 0.160 Uiso 1 1 calc R U . . .
C28 C 0.6130(3) 0.7006(4) 0.3772(4) 0.0836(19) Uani 1 1 d . . . . .
H28A H 0.652297 0.727077 0.338955 0.125 Uiso 1 1 calc R U . . .
H28B H 0.625302 0.699589 0.430256 0.125 Uiso 1 1 calc R U . . .
H28C H 0.615529 0.643046 0.380599 0.125 Uiso 1 1 calc R U . . .
C29 C 0.5683(3) 0.8766(4) 0.2272(4) 0.0729(16) Uani 1 1 d . . . . .
H29A H 0.538763 0.928319 0.187089 0.109 Uiso 1 1 calc R U . . .
H29B H 0.605688 0.890690 0.257967 0.109 Uiso 1 1 calc R U . . .
H29C H 0.598485 0.841992 0.200112 0.109 Uiso 1 1 calc R U . . .
C30 C 0.3819(4) 0.9402(4) 0.2266(4) 0.086(2) Uani 1 1 d . . . . .
H30A H 0.324633 0.945480 0.238442 0.130 Uiso 1 1 calc R U . . .
H30B H 0.403478 0.985686 0.233053 0.130 Uiso 1 1 calc R U . . .
H30C H 0.388934 0.943743 0.171197 0.130 Uiso 1 1 calc R U . . .
C31 C 0.3083(3) 0.8013(5) 0.3758(4) 0.095(2) Uani 1 1 d . . . . .
H31A H 0.275027 0.852186 0.338140 0.142 Uiso 1 1 calc R U . . .
H31B H 0.287835 0.751817 0.377283 0.142 Uiso 1 1 calc R U . . .
H31C H 0.306353 0.803003 0.429486 0.142 Uiso 1 1 calc R U . . .
C32 C 0.3928(3) 0.7784(3) -0.0667(3) 0.0504(12) Uani 1 1 d . . . . .
C33 C 0.4161(3) 0.8438(3) -0.0508(3) 0.0509(12) Uani 1 1 d . . . . .
C34 C 0.4993(3) 0.8219(4) -0.0308(3) 0.0552(13) Uani 1 1 d . . . . .
C35 C 0.5271(3) 0.7418(4) -0.0325(3) 0.0552(13) Uani 1 1 d . . . . .
C36 C 0.4613(3) 0.7142(3) -0.0541(3) 0.0537(13) Uani 1 1 d . . . . .
C37 C 0.3128(3) 0.7807(4) -0.1010(3) 0.0739(18) Uani 1 1 d . . . . .
H37A H 0.312140 0.727055 -0.106019 0.111 Uiso 1 1 calc R U . . .
H37B H 0.270245 0.790216 -0.065313 0.111 Uiso 1 1 calc R U . . .
H37C H 0.303805 0.826307 -0.154037 0.111 Uiso 1 1 calc R U . . .
C38 C 0.3628(4) 0.9261(4) -0.0582(4) 0.0830(19) Uani 1 1 d . . . . .
H38A H 0.394074 0.960484 -0.043602 0.125 Uiso 1 1 calc R U . . .
H38B H 0.342286 0.956337 -0.113730 0.125 Uiso 1 1 calc R U . . .
H38C H 0.317652 0.914636 -0.022200 0.125 Uiso 1 1 calc R U . . .
C39 C 0.5485(4) 0.8782(4) -0.0147(4) 0.086(2) Uani 1 1 d . . . . .
H39A H 0.513253 0.930201 -0.017294 0.128 Uiso 1 1 calc R U . . .
H39B H 0.574267 0.849338 0.038797 0.128 Uiso 1 1 calc R U . . .
H39C H 0.589709 0.891654 -0.055174 0.128 Uiso 1 1 calc R U . . .
C40 C 0.6129(3) 0.6972(5) -0.0235(4) 0.089(2) Uani 1 1 d . . . . .
H40A H 0.614902 0.642398 -0.027073 0.134 Uiso 1 1 calc R U . . .
H40B H 0.644409 0.730889 -0.066329 0.134 Uiso 1 1 calc R U . . .
H40C H 0.635151 0.689058 0.028787 0.134 Uiso 1 1 calc R U . . .
C41 C 0.4636(4) 0.6336(4) -0.0668(4) 0.0842(19) Uani 1 1 d . . . . .
H41A H 0.409532 0.630339 -0.081366 0.126 Uiso 1 1 calc R U . . .
H41B H 0.500161 0.632374 -0.110100 0.126 Uiso 1 1 calc R U . . .
H41C H 0.482601 0.585704 -0.017198 0.126 Uiso 1 1 calc R U . . .
N2 N 0.9343(4) 0.2620(5) 0.3436(4) 0.0340(18) Uani 0.587(6) 1 d . . P A 2
C50 C 0.8636(4) 0.2788(5) 0.2325(4) 0.0391(19) Uani 0.587(6) 1 d . . P A 2
H50 H 0.825551 0.274590 0.193817 0.047 Uiso 0.587(6) 1 calc R U P A 2
C51 C 0.8763(4) 0.2344(4) 0.3130(4) 0.0352(18) Uani 0.587(6) 1 d . . P A 2
C52 C 0.8335(7) 0.1670(7) 0.3681(5) 0.034(3) Uani 0.587(6) 1 d D . P A 2
C53 C 0.8400(6) 0.1424(5) 0.4508(5) 0.057(2) Uani 0.587(6) 1 d D . P A 2
H53 H 0.873722 0.166162 0.473542 0.069 Uiso 0.587(6) 1 calc R U P A 2
C54 C 0.7966(6) 0.0824(6) 0.5002(5) 0.068(3) Uani 0.587(6) 1 d D . P A 2
H54 H 0.798621 0.065396 0.556884 0.082 Uiso 0.587(6) 1 calc R U P A 2
C55 C 0.7493(6) 0.0480(6) 0.4625(7) 0.074(4) Uani 0.587(6) 1 d D . P A 2
H55 H 0.718595 0.008577 0.496632 0.088 Uiso 0.587(6) 1 calc R U P A 2
C56 C 0.7432(8) 0.0658(7) 0.3810(6) 0.065(3) Uani 0.587(6) 1 d D . P A 2
H56 H 0.712985 0.039149 0.358016 0.078 Uiso 0.587(6) 1 calc R U P A 2
C57 C 0.7870(5) 0.1277(6) 0.3371(6) 0.058(3) Uani 0.587(6) 1 d D . P A 2
H57 H 0.785011 0.144810 0.280418 0.070 Uiso 0.587(6) 1 calc R U P A 2
N2' N 0.9331(9) 0.2591(9) 0.3135(7) 0.0400(14) Uani 0.413(6) 1 d . . P A 1
C50' C 0.8646(6) 0.2986(6) 0.4087(6) 0.0400(14) Uani 0.413(6) 1 d . . P A 1
H50' H 0.827347 0.303207 0.451976 0.048 Uiso 0.413(6) 1 calc R U P A 1
C51' C 0.8760(6) 0.2429(7) 0.3716(7) 0.0400(14) Uani 0.413(6) 1 d . . P A 1
C52' C 0.8307(14) 0.1725(15) 0.3860(10) 0.0400(14) Uani 0.413(6) 1 d D . P A 1
C53' C 0.7953(7) 0.1340(8) 0.4584(8) 0.0400(14) Uani 0.413(6) 1 d D . P A 1
H53' H 0.802986 0.151740 0.500753 0.048 Uiso 0.413(6) 1 calc R U P A 1
C54' C 0.7495(8) 0.0715(8) 0.4740(9) 0.0400(14) Uani 0.413(6) 1 d D . P A 1
H54' H 0.727491 0.045375 0.524891 0.048 Uiso 0.413(6) 1 calc R U P A 1
C55' C 0.7388(11) 0.0505(11) 0.4093(9) 0.0400(14) Uani 0.413(6) 1 d D . P A 1
H55' H 0.708445 0.007693 0.416495 0.048 Uiso 0.413(6) 1 calc R U P A 1
C56' C 0.7699(7) 0.0886(8) 0.3342(8) 0.0400(14) Uani 0.413(6) 1 d D . P A 1
H56' H 0.758479 0.073701 0.290851 0.048 Uiso 0.413(6) 1 calc R U P A 1
C57' C 0.8173(7) 0.1481(8) 0.3231(9) 0.0400(14) Uani 0.413(6) 1 d D . P A 1
H57' H 0.840911 0.172464 0.272630 0.048 Uiso 0.413(6) 1 calc R U P A 1
C58 C 1.1568(3) 0.3255(3) 0.2813(3) 0.0524(12) Uani 1 1 d . . . . .
H58A H 1.164535 0.355642 0.315584 0.079 Uiso 1 1 calc R U . . .
H58B H 1.149186 0.365076 0.225305 0.079 Uiso 1 1 calc R U . . .
H58C H 1.204221 0.282255 0.286304 0.079 Uiso 1 1 calc R U . . .
C59 C 0.9998(3) 0.4881(3) 0.3115(3) 0.0657(15) Uani 1 1 d . . . . .
H59A H 0.961213 0.539353 0.282990 0.099 Uiso 1 1 calc R U . . .
H59B H 1.021876 0.492121 0.358932 0.099 Uiso 1 1 calc R U . . .
H59C H 1.043492 0.481488 0.275779 0.099 Uiso 1 1 calc R U . . .
C60 C 0.9818(3) 0.4516(3) 0.1308(3) 0.0594(8) Uani 1 1 d . . . . .
H60A H 0.944376 0.504354 0.120866 0.089 Uiso 1 1 calc R U . . .
H60B H 1.034389 0.455922 0.148064 0.089 Uiso 1 1 calc R U . . .
H60C H 0.987383 0.440526 0.081343 0.089 Uiso 1 1 calc R U . . .
C61 C 1.1134(2) 0.1654(3) 0.2069(3) 0.0432(11) Uani 1 1 d . . . . .
C62 C 1.0408(3) 0.1349(3) 0.2149(3) 0.0422(10) Uani 1 1 d . . . . .
C63 C 0.9902(3) 0.1887(3) 0.1481(3) 0.0429(11) Uani 1 1 d . . . . .
C64 C 1.0305(3) 0.2528(3) 0.0999(2) 0.0454(11) Uani 1 1 d . . . . .
C65 C 1.1075(3) 0.2391(3) 0.1357(3) 0.0444(11) Uani 1 1 d . . . . .
C66 C 1.1859(3) 0.1234(4) 0.2636(3) 0.0654(15) Uani 1 1 d . . . . .
H66A H 1.228842 0.156552 0.245400 0.098 Uiso 1 1 calc R U . . .
H66B H 1.170867 0.119652 0.317846 0.098 Uiso 1 1 calc R U . . .
H66C H 1.204707 0.066826 0.264352 0.098 Uiso 1 1 calc R U . . .
C67 C 1.0216(3) 0.0574(3) 0.2824(3) 0.0614(14) Uani 1 1 d . . . . .
H67A H 0.967192 0.049992 0.273861 0.092 Uiso 1 1 calc R U . . .
H67B H 1.060278 0.008079 0.283308 0.092 Uiso 1 1 calc R U . . .
H67C H 1.025084 0.063883 0.333701 0.092 Uiso 1 1 calc R U . . .
C68 C 0.9102(3) 0.1737(4) 0.1266(3) 0.0669(15) Uani 1 1 d . . . . .
H68A H 0.894937 0.125044 0.170182 0.100 Uiso 1 1 calc R U . . .
H68B H 0.869034 0.223445 0.118774 0.100 Uiso 1 1 calc R U . . .
H68C H 0.915011 0.162966 0.076974 0.100 Uiso 1 1 calc R U . . .
C69 C 0.9981(4) 0.3223(4) 0.0221(3) 0.0718(16) Uani 1 1 d . . . . .
H69A H 1.037865 0.358980 0.000164 0.108 Uiso 1 1 calc R U . . .
H69B H 0.987146 0.298030 -0.016384 0.108 Uiso 1 1 calc R U . . .
H69C H 0.948312 0.355030 0.031739 0.108 Uiso 1 1 calc R U . . .
C70 C 1.1742(3) 0.2866(4) 0.0999(3) 0.0674(15) Uani 1 1 d . . . . .
H70A H 1.220718 0.264342 0.137273 0.101 Uiso 1 1 calc R U . . .
H70B H 1.189360 0.280260 0.049225 0.101 Uiso 1 1 calc R U . . .
H70C H 1.156102 0.346202 0.089716 0.101 Uiso 1 1 calc R U . . .
C71 C 1.0580(2) 0.1773(3) 0.5238(2) 0.0400(10) Uani 1 1 d . . . . .
C72 C 0.9968(2) 0.2320(3) 0.5454(2) 0.0435(11) Uani 1 1 d . . . . .
C73 C 1.0242(3) 0.3085(3) 0.5279(3) 0.0473(11) Uani 1 1 d . . . . .
C74 C 1.1028(3) 0.3004(3) 0.4980(3) 0.0485(11) Uani 1 1 d . . . . .
C75 C 1.1232(2) 0.2199(3) 0.4953(2) 0.0425(11) Uani 1 1 d . . . . .
C76 C 1.0553(3) 0.0885(3) 0.5330(3) 0.0582(13) Uani 1 1 d . . . . .
H76A H 1.003276 0.074188 0.553995 0.087 Uiso 1 1 calc R U . . .
H76B H 1.062452 0.083799 0.480617 0.087 Uiso 1 1 calc R U . . .
H76C H 1.098456 0.049794 0.570353 0.087 Uiso 1 1 calc R U . . .
C77 C 0.9217(3) 0.2096(4) 0.5890(3) 0.0631(15) Uani 1 1 d . . . . .
H77A H 0.915971 0.153323 0.593590 0.095 Uiso 1 1 calc R U . . .
H77B H 0.924917 0.210493 0.642827 0.095 Uiso 1 1 calc R U . . .
H77C H 0.875114 0.250436 0.559244 0.095 Uiso 1 1 calc R U . . .
C78 C 0.9789(4) 0.3822(4) 0.5439(3) 0.0692(15) Uani 1 1 d . . . . .
H78A H 1.010451 0.427528 0.526587 0.104 Uiso 1 1 calc R U . . .
H78B H 0.927326 0.401974 0.514113 0.104 Uiso 1 1 calc R U . . .
H78C H 0.969418 0.365333 0.601516 0.104 Uiso 1 1 calc R U . . .
C79 C 1.1571(3) 0.3641(4) 0.4799(3) 0.0674(15) Uani 1 1 d . . . . .
H79A H 1.127671 0.414710 0.486341 0.101 Uiso 1 1 calc R U . . .
H79B H 1.203804 0.340569 0.517040 0.101 Uiso 1 1 calc R U . . .
H79C H 1.175078 0.378692 0.424619 0.101 Uiso 1 1 calc R U . . .
C80 C 1.2040(3) 0.1822(3) 0.4728(3) 0.0630(14) Uani 1 1 d . . . . .
H80A H 1.202190 0.125468 0.475704 0.095 Uiso 1 1 calc R U . . .
H80B H 1.216106 0.217321 0.417950 0.095 Uiso 1 1 calc R U . . .
H80C H 1.245869 0.179398 0.510060 0.095 Uiso 1 1 calc R U . . .
C81 C 0.7400(3) 0.4445(3) 0.3130(3) 0.0582(14) Uani 1 1 d . . . . .
C82 C 0.7254(3) 0.4205(3) 0.2504(3) 0.0546(13) Uani 1 1 d . . . . .
C83 C 0.7556(3) 0.4753(3) 0.1801(3) 0.0514(12) Uani 1 1 d . . . . .
C84 C 0.7886(3) 0.5334(3) 0.2001(3) 0.0468(12) Uani 1 1 d . . . . .
C85 C 0.7787(3) 0.5151(3) 0.2819(3) 0.0545(13) Uani 1 1 d . . . . .
C86 C 0.7126(5) 0.4064(6) 0.3982(4) 0.134(3) Uani 1 1 d . . . . .
H86A H 0.730643 0.434545 0.430388 0.200 Uiso 1 1 calc R U . . .
H86B H 0.653840 0.413568 0.398206 0.200 Uiso 1 1 calc R U . . .
H86C H 0.735627 0.346412 0.421343 0.200 Uiso 1 1 calc R U . . .
C87 C 0.6796(3) 0.3524(4) 0.2565(5) 0.097(2) Uani 1 1 d . . . . .
H87A H 0.677799 0.347790 0.204151 0.145 Uiso 1 1 calc R U . . .
H87B H 0.706362 0.298777 0.296326 0.145 Uiso 1 1 calc R U . . .
H87C H 0.624705 0.366123 0.273028 0.145 Uiso 1 1 calc R U . . .
C88 C 0.7511(4) 0.4725(4) 0.0972(3) 0.090(2) Uani 1 1 d . . . . .
H88A H 0.776318 0.517204 0.058483 0.136 Uiso 1 1 calc R U . . .
H88B H 0.779316 0.417857 0.098658 0.136 Uiso 1 1 calc R U . . .
H88C H 0.694683 0.480438 0.080961 0.136 Uiso 1 1 calc R U . . .
C89 C 0.8194(3) 0.6092(3) 0.1430(4) 0.084(2) Uani 1 1 d . . . . .
H89A H 0.820968 0.608183 0.088977 0.127 Uiso 1 1 calc R U . . .
H89B H 0.783670 0.660162 0.142225 0.127 Uiso 1 1 calc R U . . .
H89C H 0.873609 0.608613 0.160402 0.127 Uiso 1 1 calc R U . . .
C90 C 0.8011(4) 0.5654(5) 0.3277(5) 0.104(3) Uani 1 1 d . . . . .
H90A H 0.788003 0.539205 0.384295 0.156 Uiso 1 1 calc R U . . .
H90B H 0.858850 0.566526 0.323553 0.156 Uiso 1 1 calc R U . . .
H90C H 0.770971 0.622948 0.304860 0.156 Uiso 1 1 calc R U . . .
N1 N 0.35356(18) 0.7452(2) 0.17760(19) 0.0346(8) Uani 1 1 d . . . . .
O1 O 0.42824(18) 0.6053(2) 0.29998(19) 0.0548(9) Uani 1 1 d . . . . .
O2 O 0.51640(15) 0.72654(19) 0.16157(16) 0.0402(7) Uani 1 1 d . . . . .
O3 O 0.44445(19) 0.5920(2) 0.1406(2) 0.0578(7) Uani 1 1 d . . . . .
O4 O 1.08804(14) 0.28707(17) 0.30550(16) 0.0359(6) Uani 1 1 d . . . . .
O5 O 0.96065(17) 0.41803(18) 0.33549(18) 0.0442(7) Uani 1 1 d . . . . .
O6 O 0.9592(2) 0.4011(2) 0.1769(2) 0.0594(8) Uani 1 1 d . . . . .
Sc1 Sc 0.34503(5) 0.60892(5) 0.20966(5) 0.0387(2) Uani 1 1 d . . . . .
Sc2 Sc 0.44235(4) 0.72832(5) 0.25334(4) 0.0352(2) Uani 1 1 d . . . . .
Sc3 Sc 0.42995(4) 0.72278(5) 0.07843(5) 0.0335(2) Uani 1 1 d . . . . .
Sc4 Sc 1.00637(4) 0.27180(5) 0.22917(4) 0.0338(2) Uani 1 1 d . . . . .
Sc5 Sc 1.01025(5) 0.29420(5) 0.39722(4) 0.0355(2) Uani 1 1 d . . . . .
Sc6 Sc 0.87349(4) 0.39311(5) 0.27133(5) 0.0389(2) Uani 1 1 d . . . . .
H1 H 0.251(2) 0.716(2) 0.043(2) 0.037(11) Uiso 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 1.369(6) . ?
C1 Sc3 2.321(4) . ?
C1 Sc1 2.322(4) . ?
C2 N1 1.385(5) . ?
C2 C3 1.501(5) . ?
C2 Sc1 2.556(4) . ?
C2 Sc3 2.580(4) . ?
C3 C4 1.365(6) . ?
C3 C8 1.394(6) . ?
C4 C5 1.391(7) . ?
C5 C6 1.345(8) . ?
C6 C7 1.377(8) . ?
C7 C8 1.368(7) . ?
C9 O1 1.367(6) . ?
C10 O2 1.431(5) . ?
C11 O3 1.339(5) . ?
C12 C13 1.368(8) . ?
C12 C16 1.403(7) . ?
C12 C17 1.531(8) . ?
C12 Sc1 2.485(5) . ?
C13 C14 1.381(7) . ?
C13 C18 1.523(8) . ?
C13 Sc1 2.478(5) . ?
C14 C15 1.423(7) . ?
C14 C19 1.501(8) . ?
C14 Sc1 2.493(5) . ?
C15 C16 1.435(8) . ?
C15 C20 1.499(7) . ?
C15 Sc1 2.501(5) . ?
C16 C21 1.506(8) . ?
C16 Sc1 2.508(5) . ?
C22 C23 1.405(7) . ?
C22 C26 1.403(7) . ?
C22 C27 1.522(8) . ?
C22 Sc2 2.491(5) . ?
C23 C24 1.411(7) . ?
C23 C28 1.528(7) . ?
C23 Sc2 2.492(5) . ?
C24 C25 1.418(6) . ?
C24 C29 1.515(7) . ?
C24 Sc2 2.480(5) . ?
C25 C26 1.418(7) . ?
C25 C30 1.496(8) . ?
C25 Sc2 2.482(5) . ?
C26 C31 1.511(7) . ?
C26 Sc2 2.478(5) . ?
C32 C33 1.405(7) . ?
C32 C36 1.422(7) . ?
C32 C37 1.499(6) . ?
C32 Sc3 2.483(4) . ?
C33 C34 1.415(7) . ?
C33 C38 1.518(7) . ?
C33 Sc3 2.463(5) . ?
C34 C35 1.408(7) . ?
C34 C39 1.511(7) . ?
C34 Sc3 2.488(5) . ?
C35 C36 1.415(7) . ?
C35 C40 1.503(7) . ?
C35 Sc3 2.495(4) . ?
C36 C41 1.507(7) . ?
C36 Sc3 2.482(4) . ?
N2 C51 1.386(11) . ?
N2 Sc5 1.921(8) . ?
N2 Sc6 2.236(7) . ?
N2 Sc4 2.318(6) . ?
C50 C51 1.365(10) . ?
C50 Sc6 2.394(8) . ?
C50 Sc4 2.397(7) . ?
C51 C52 1.503(12) . ?
C51 Sc6 2.578(7) . ?
C51 Sc4 2.653(7) . ?
C52 C53 1.389(8) . ?
C52 C57 1.389(8) . ?
C53 C54 1.393(8) . ?
C54 C55 1.413(9) . ?
C55 C56 1.386(9) . ?
C56 C57 1.391(8) . ?
N2' C51' 1.377(17) . ?
N2' Sc4 1.893(13) . ?
N2' Sc6 2.225(14) . ?
N2' Sc5 2.351(13) . ?
C50' C51' 1.363(15) . ?
C50' Sc6 2.413(10) . ?
C50' Sc5 2.456(10) . ?
C51' C52' 1.50(2) . ?
C51' Sc6 2.553(11) . ?
C51' Sc5 2.707(11) . ?
C52' C53' 1.387(10) . ?
C52' C57' 1.398(9) . ?
C53' C54' 1.389(9) . ?
C54' C55' 1.377(9) . ?
C55' C56' 1.390(9) . ?
C56' C57' 1.378(9) . ?
C58 O4 1.418(5) . ?
C59 O5 1.412(6) . ?
C60 O6 1.073(6) . ?
C61 C62 1.406(6) . ?
C61 C65 1.422(6) . ?
C61 C66 1.516(6) . ?
C61 Sc4 2.492(4) . ?
C62 C63 1.415(6) . ?
C62 C67 1.513(6) . ?
C62 Sc4 2.471(4) . ?
C63 C64 1.399(6) . ?
C63 C68 1.517(6) . ?
C63 Sc4 2.479(4) . ?
C64 C65 1.419(6) . ?
C64 C69 1.507(6) . ?
C64 Sc4 2.485(4) . ?
C65 C70 1.499(6) . ?
C65 Sc4 2.498(4) . ?
C71 C75 1.411(6) . ?
C71 C72 1.426(6) . ?
C71 C76 1.510(6) . ?
C71 Sc5 2.458(4) . ?
C72 C73 1.412(7) . ?
C72 C77 1.500(6) . ?
C72 Sc5 2.488(4) . ?
C73 C74 1.418(6) . ?
C73 C78 1.500(7) . ?
C73 Sc5 2.489(4) . ?
C74 C75 1.409(7) . ?
C74 C79 1.504(7) . ?
C74 Sc5 2.494(4) . ?
C75 C80 1.519(6) . ?
C75 Sc5 2.471(4) . ?
C81 C82 1.391(7) . ?
C81 C85 1.415(7) . ?
C81 C86 1.513(8) . ?
C81 Sc6 2.475(4) . ?
C82 C83 1.407(7) . ?
C82 C87 1.504(7) . ?
C82 Sc6 2.483(4) . ?
C83 C84 1.408(7) . ?
C83 C88 1.521(7) . ?
C83 Sc6 2.489(4) . ?
C84 C85 1.393(7) . ?
C84 C89 1.500(7) . ?
C84 Sc6 2.495(4) . ?
C85 C90 1.520(8) . ?
C85 Sc6 2.495(4) . ?
N1 Sc2 1.979(3) . ?
N1 Sc1 2.262(4) . ?
N1 Sc3 2.277(3) . ?
O1 Sc2 2.047(3) . ?
O1 Sc1 2.174(3) . ?
O2 Sc2 2.040(3) . ?
O2 Sc3 2.166(3) . ?
O3 Sc1 2.097(3) . ?
O3 Sc3 2.103(3) . ?
O4 Sc5 2.098(3) . ?
O4 Sc4 2.111(3) . ?
O5 Sc5 2.055(3) . ?
O5 Sc6 2.114(3) . ?
O6 Sc4 2.105(4) . ?
O6 Sc6 2.169(3) . ?
Sc1 Sc3 2.9623(11) . ?
Sc1 Sc2 3.2123(12) . ?
Sc2 Sc3 3.2102(11) . ?
Sc4 Sc6 3.0859(11) . ?
Sc5 Sc6 3.0833(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Sc3 84.5(2) . . ?
C2 C1 Sc1 83.3(2) . . ?
Sc3 C1 Sc1 79.28(13) . . ?
C1 C2 N1 112.2(3) . . ?
C1 C2 C3 128.0(4) . . ?
N1 C2 C3 119.8(4) . . ?
C1 C2 Sc1 64.5(2) . . ?
N1 C2 Sc1 61.9(2) . . ?
C3 C2 Sc1 143.3(3) . . ?
C1 C2 Sc3 63.6(2) . . ?
N1 C2 Sc3 61.68(19) . . ?
C3 C2 Sc3 145.5(3) . . ?
Sc1 C2 Sc3 70.45(10) . . ?
C4 C3 C8 117.5(4) . . ?
C4 C3 C2 120.9(4) . . ?
C8 C3 C2 121.6(4) . . ?
C3 C4 C5 121.3(5) . . ?
C6 C5 C4 120.6(6) . . ?
C5 C6 C7 119.0(5) . . ?
C8 C7 C6 120.9(5) . . ?
C7 C8 C3 120.7(5) . . ?
C13 C12 C16 109.1(5) . . ?
C13 C12 C17 126.3(6) . . ?
C16 C12 C17 124.5(6) . . ?
C13 C12 Sc1 73.7(3) . . ?
C16 C12 Sc1 74.6(3) . . ?
C17 C12 Sc1 119.4(4) . . ?
C12 C13 C14 108.9(5) . . ?
C12 C13 C18 124.1(6) . . ?
C14 C13 C18 126.9(6) . . ?
C12 C13 Sc1 74.3(3) . . ?
C14 C13 Sc1 74.5(3) . . ?
C18 C13 Sc1 120.2(4) . . ?
C13 C14 C15 109.0(5) . . ?
C13 C14 C19 125.5(6) . . ?
C15 C14 C19 125.2(6) . . ?
C13 C14 Sc1 73.3(3) . . ?
C15 C14 Sc1 73.8(3) . . ?
C19 C14 Sc1 124.1(4) . . ?
C14 C15 C16 105.5(4) . . ?
C14 C15 C20 126.0(6) . . ?
C16 C15 C20 128.5(6) . . ?
C14 C15 Sc1 73.1(3) . . ?
C16 C15 Sc1 73.6(3) . . ?
C20 C15 Sc1 120.9(4) . . ?
C12 C16 C15 107.5(5) . . ?
C12 C16 C21 127.2(6) . . ?
C15 C16 C21 124.8(6) . . ?
C12 C16 Sc1 72.8(3) . . ?
C15 C16 Sc1 73.1(3) . . ?
C21 C16 Sc1 126.3(4) . . ?
C23 C22 C26 108.3(5) . . ?
C23 C22 C27 126.0(5) . . ?
C26 C22 C27 125.7(5) . . ?
C23 C22 Sc2 73.7(3) . . ?
C26 C22 Sc2 73.1(3) . . ?
C27 C22 Sc2 121.6(4) . . ?
C22 C23 C24 108.1(4) . . ?
C22 C23 C28 125.5(5) . . ?
C24 C23 C28 126.2(5) . . ?
C22 C23 Sc2 73.6(3) . . ?
C24 C23 Sc2 73.1(3) . . ?
C28 C23 Sc2 123.9(4) . . ?
C23 C24 C25 108.1(4) . . ?
C23 C24 C29 126.6(5) . . ?
C25 C24 C29 125.1(5) . . ?
C23 C24 Sc2 74.0(3) . . ?
C25 C24 Sc2 73.5(3) . . ?
C29 C24 Sc2 122.5(3) . . ?
C24 C25 C26 107.1(4) . . ?
C24 C25 C30 125.2(5) . . ?
C26 C25 C30 127.5(5) . . ?
C24 C25 Sc2 73.3(3) . . ?
C26 C25 Sc2 73.2(3) . . ?
C30 C25 Sc2 122.2(3) . . ?
C22 C26 C25 108.4(4) . . ?
C22 C26 C31 124.3(5) . . ?
C25 C26 C31 127.2(6) . . ?
C22 C26 Sc2 74.1(3) . . ?
C25 C26 Sc2 73.5(3) . . ?
C31 C26 Sc2 121.6(4) . . ?
C33 C32 C36 107.8(4) . . ?
C33 C32 C37 126.0(5) . . ?
C36 C32 C37 125.8(5) . . ?
C33 C32 Sc3 72.7(3) . . ?
C36 C32 Sc3 73.3(3) . . ?
C37 C32 Sc3 125.6(3) . . ?
C32 C33 C34 108.3(4) . . ?
C32 C33 C38 126.1(5) . . ?
C34 C33 C38 125.5(5) . . ?
C32 C33 Sc3 74.3(3) . . ?
C34 C33 Sc3 74.4(3) . . ?
C38 C33 Sc3 120.0(3) . . ?
C35 C34 C33 108.0(4) . . ?
C35 C34 C39 127.3(5) . . ?
C33 C34 C39 124.6(5) . . ?
C35 C34 Sc3 73.8(3) . . ?
C33 C34 Sc3 72.4(3) . . ?
C39 C34 Sc3 121.8(3) . . ?
C34 C35 C36 108.0(4) . . ?
C34 C35 C40 126.7(5) . . ?
C36 C35 C40 124.8(5) . . ?
C34 C35 Sc3 73.3(2) . . ?
C36 C35 Sc3 73.0(3) . . ?
C40 C35 Sc3 125.3(4) . . ?
C35 C36 C32 107.8(4) . . ?
C35 C36 C41 126.6(5) . . ?
C32 C36 C41 125.5(5) . . ?
C35 C36 Sc3 74.0(3) . . ?
C32 C36 Sc3 73.4(2) . . ?
C41 C36 Sc3 121.2(4) . . ?
C51 N2 Sc5 173.9(6) . . ?
C51 N2 Sc6 87.5(5) . . ?
Sc5 N2 Sc6 95.4(3) . . ?
C51 N2 Sc4 87.7(4) . . ?
Sc5 N2 Sc4 97.9(3) . . ?
Sc6 N2 Sc4 85.3(2) . . ?
C51 C50 Sc6 81.7(5) . . ?
C51 C50 Sc4 85.0(4) . . ?
Sc6 C50 Sc4 80.2(2) . . ?
C50 C51 N2 111.4(7) . . ?
C50 C51 C52 128.4(7) . . ?
N2 C51 C52 120.2(7) . . ?
C50 C51 Sc6 66.8(4) . . ?
N2 C51 Sc6 60.1(4) . . ?
C52 C51 Sc6 139.1(6) . . ?
C50 C51 Sc4 64.2(4) . . ?
N2 C51 Sc4 60.8(4) . . ?
C52 C51 Sc4 147.3(6) . . ?
Sc6 C51 Sc4 72.28(18) . . ?
C53 C52 C57 118.8(10) . . ?
C53 C52 C51 120.7(8) . . ?
C57 C52 C51 120.5(8) . . ?
C52 C53 C54 119.2(9) . . ?
C53 C54 C55 117.4(9) . . ?
C56 C55 C54 126.7(10) . . ?
C55 C56 C57 111.2(11) . . ?
C52 C57 C56 126.4(11) . . ?
C51' N2' Sc4 172.6(11) . . ?
C51' N2' Sc6 86.9(8) . . ?
Sc4 N2' Sc6 96.7(6) . . ?
C51' N2' Sc5 89.2(8) . . ?
Sc4 N2' Sc5 97.6(6) . . ?
Sc6 N2' Sc5 84.7(5) . . ?
C51' C50' Sc6 79.8(7) . . ?
C51' C50' Sc5 85.2(6) . . ?
Sc6 C50' Sc5 78.6(3) . . ?
C50' C51' N2' 113.0(10) . . ?
C50' C51' C52' 126.4(11) . . ?
N2' C51' C52' 120.6(12) . . ?
C50' C51' Sc6 68.5(6) . . ?
N2' C51' Sc6 60.5(7) . . ?
C52' C51' Sc6 138.3(11) . . ?
C50' C51' Sc5 64.7(6) . . ?
N2' C51' Sc5 60.2(7) . . ?
C52' C51' Sc5 148.8(12) . . ?
Sc6 C51' Sc5 71.7(3) . . ?
C53' C52' C57' 117.3(16) . . ?
C53' C52' C51' 122.7(14) . . ?
C57' C52' C51' 119.8(13) . . ?
C52' C53' C54' 125.3(13) . . ?
C55' C54' C53' 114.3(13) . . ?
C54' C55' C56' 123.7(15) . . ?
C57' C56' C55' 119.4(13) . . ?
C56' C57' C52' 120.0(14) . . ?
C62 C61 C65 108.3(4) . . ?
C62 C61 C66 124.8(4) . . ?
C65 C61 C66 126.8(4) . . ?
C62 C61 Sc4 72.7(2) . . ?
C65 C61 Sc4 73.7(2) . . ?
C66 C61 Sc4 121.5(3) . . ?
C61 C62 C63 107.7(4) . . ?
C61 C62 C67 125.7(4) . . ?
C63 C62 C67 126.6(4) . . ?
C61 C62 Sc4 74.4(2) . . ?
C63 C62 Sc4 73.7(2) . . ?
C67 C62 Sc4 118.8(3) . . ?
C64 C63 C62 108.5(4) . . ?
C64 C63 C68 125.3(4) . . ?
C62 C63 C68 125.8(5) . . ?
C64 C63 Sc4 73.9(3) . . ?
C62 C63 Sc4 73.1(2) . . ?
C68 C63 Sc4 124.6(3) . . ?
C63 C64 C65 108.2(4) . . ?
C63 C64 C69 125.5(4) . . ?
C65 C64 C69 126.3(5) . . ?
C63 C64 Sc4 73.4(2) . . ?
C65 C64 Sc4 74.0(2) . . ?
C69 C64 Sc4 120.3(3) . . ?
C64 C65 C61 107.2(4) . . ?
C64 C65 C70 126.4(4) . . ?
C61 C65 C70 125.9(4) . . ?
C64 C65 Sc4 73.0(2) . . ?
C61 C65 Sc4 73.2(2) . . ?
C70 C65 Sc4 125.3(3) . . ?
C75 C71 C72 107.8(4) . . ?
C75 C71 C76 125.9(4) . . ?
C72 C71 C76 126.3(4) . . ?
C75 C71 Sc5 73.9(2) . . ?
C72 C71 Sc5 74.4(2) . . ?
C76 C71 Sc5 119.5(3) . . ?
C73 C72 C71 107.8(4) . . ?
C73 C72 C77 125.1(4) . . ?
C71 C72 C77 126.6(5) . . ?
C73 C72 Sc5 73.6(2) . . ?
C71 C72 Sc5 72.1(2) . . ?
C77 C72 Sc5 126.2(3) . . ?
C72 C73 C74 108.0(4) . . ?
C72 C73 C78 125.0(4) . . ?
C74 C73 C78 127.0(5) . . ?
C72 C73 Sc5 73.5(2) . . ?
C74 C73 Sc5 73.7(2) . . ?
C78 C73 Sc5 121.7(3) . . ?
C75 C74 C73 108.1(4) . . ?
C75 C74 C79 126.4(4) . . ?
C73 C74 C79 125.2(5) . . ?
C75 C74 Sc5 72.6(2) . . ?
C73 C74 Sc5 73.3(2) . . ?
C79 C74 Sc5 124.3(3) . . ?
C74 C75 C71 108.3(4) . . ?
C74 C75 C80 126.0(4) . . ?
C71 C75 C80 125.5(4) . . ?
C74 C75 Sc5 74.4(3) . . ?
C71 C75 Sc5 72.9(2) . . ?
C80 C75 Sc5 122.8(3) . . ?
C82 C81 C85 108.4(4) . . ?
C82 C81 C86 125.7(6) . . ?
C85 C81 C86 125.7(6) . . ?
C82 C81 Sc6 74.0(3) . . ?
C85 C81 Sc6 74.3(3) . . ?
C86 C81 Sc6 121.8(4) . . ?
C81 C82 C83 107.8(5) . . ?
C81 C82 C87 125.5(6) . . ?
C83 C82 C87 126.6(6) . . ?
C81 C82 Sc6 73.4(3) . . ?
C83 C82 Sc6 73.8(2) . . ?
C87 C82 Sc6 122.3(3) . . ?
C82 C83 C84 107.9(4) . . ?
C82 C83 C88 125.3(5) . . ?
C84 C83 C88 126.7(5) . . ?
C82 C83 Sc6 73.3(2) . . ?
C84 C83 Sc6 73.8(2) . . ?
C88 C83 Sc6 119.7(3) . . ?
C85 C84 C83 108.2(4) . . ?
C85 C84 C89 124.7(5) . . ?
C83 C84 C89 126.7(5) . . ?
C85 C84 Sc6 73.8(3) . . ?
C83 C84 Sc6 73.4(2) . . ?
C89 C84 Sc6 124.8(3) . . ?
C84 C85 C81 107.7(5) . . ?
C84 C85 C90 125.8(6) . . ?
C81 C85 C90 126.5(5) . . ?
C84 C85 Sc6 73.8(2) . . ?
C81 C85 Sc6 72.6(3) . . ?
C90 C85 Sc6 122.0(4) . . ?
C2 N1 Sc2 175.2(3) . . ?
C2 N1 Sc1 85.4(2) . . ?
Sc2 N1 Sc1 98.26(13) . . ?
C2 N1 Sc3 85.9(2) . . ?
Sc2 N1 Sc3 97.66(12) . . ?
Sc1 N1 Sc3 81.48(11) . . ?
C9 O1 Sc2 125.4(3) . . ?
C9 O1 Sc1 130.2(4) . . ?
Sc2 O1 Sc1 99.08(13) . . ?
C10 O2 Sc2 126.3(3) . . ?
C10 O2 Sc3 129.4(3) . . ?
Sc2 O2 Sc3 99.46(11) . . ?
C11 O3 Sc1 132.1(3) . . ?
C11 O3 Sc3 131.3(3) . . ?
Sc1 O3 Sc3 89.72(13) . . ?
C58 O4 Sc5 127.0(3) . . ?
C58 O4 Sc4 126.1(3) . . ?
Sc5 O4 Sc4 99.28(10) . . ?
C59 O5 Sc5 127.4(3) . . ?
C59 O5 Sc6 128.7(3) . . ?
Sc5 O5 Sc6 95.37(12) . . ?
C60 O6 Sc4 131.0(4) . . ?
C60 O6 Sc6 134.7(4) . . ?
Sc4 O6 Sc6 92.42(15) . . ?
O3 Sc1 O1 88.08(13) . . ?
O3 Sc1 N1 91.83(12) . . ?
O1 Sc1 N1 75.99(12) . . ?
O3 Sc1 C1 81.49(14) . . ?
O1 Sc1 C1 133.98(14) . . ?
N1 Sc1 C1 59.83(14) . . ?
O3 Sc1 C13 148.41(17) . . ?
O1 Sc1 C13 116.60(17) . . ?
N1 Sc1 C13 112.26(15) . . ?
C1 Sc1 C13 92.97(17) . . ?
O3 Sc1 C12 142.66(17) . . ?
O1 Sc1 C12 88.96(16) . . ?
N1 Sc1 C12 123.37(16) . . ?
C1 Sc1 C12 124.88(18) . . ?
C13 Sc1 C12 31.99(18) . . ?
O3 Sc1 C14 116.44(16) . . ?
O1 Sc1 C14 141.64(14) . . ?
N1 Sc1 C14 128.07(15) . . ?
C1 Sc1 C14 81.22(15) . . ?
C13 Sc1 C14 32.25(17) . . ?
C12 Sc1 C14 53.39(18) . . ?
O3 Sc1 C15 96.48(15) . . ?
O1 Sc1 C15 121.54(17) . . ?
N1 Sc1 C15 160.71(16) . . ?
C1 Sc1 C15 104.19(18) . . ?
C13 Sc1 C15 54.57(17) . . ?
C12 Sc1 C15 54.64(17) . . ?
C14 Sc1 C15 33.10(17) . . ?
O3 Sc1 C16 110.21(16) . . ?
O1 Sc1 C16 90.89(15) . . ?
N1 Sc1 C16 154.11(17) . . ?
C1 Sc1 C16 134.77(16) . . ?
C13 Sc1 C16 53.82(17) . . ?
C12 Sc1 C16 32.63(17) . . ?
C14 Sc1 C16 54.10(16) . . ?
C15 Sc1 C16 33.30(18) . . ?
O3 Sc1 C2 99.04(13) . . ?
O1 Sc1 C2 108.06(13) . . ?
N1 Sc1 C2 32.70(12) . . ?
C1 Sc1 C2 32.16(13) . . ?
C13 Sc1 C2 91.89(15) . . ?
C12 Sc1 C2 117.20(17) . . ?
C14 Sc1 C2 97.21(15) . . ?
C15 Sc1 C2 128.28(17) . . ?
C16 Sc1 C2 145.69(15) . . ?
O3 Sc1 Sc3 45.22(9) . . ?
O1 Sc1 Sc3 91.88(9) . . ?
N1 Sc1 Sc3 49.49(8) . . ?
C1 Sc1 Sc3 50.33(10) . . ?
C13 Sc1 Sc3 142.97(14) . . ?
C12 Sc1 Sc3 172.12(14) . . ?
C14 Sc1 Sc3 126.45(12) . . ?
C15 Sc1 Sc3 130.50(12) . . ?
C16 Sc1 Sc3 155.11(14) . . ?
C2 Sc1 Sc3 55.17(8) . . ?
O3 Sc1 Sc2 84.91(10) . . ?
O1 Sc1 Sc2 39.00(9) . . ?
N1 Sc1 Sc2 37.57(8) . . ?
C1 Sc1 Sc2 95.24(11) . . ?
C13 Sc1 Sc2 126.65(14) . . ?
C12 Sc1 Sc2 114.49(13) . . ?
C14 Sc1 Sc2 157.26(14) . . ?
C15 Sc1 Sc2 160.53(15) . . ?
C16 Sc1 Sc2 128.41(13) . . ?
C2 Sc1 Sc2 70.24(9) . . ?
Sc3 Sc1 Sc2 62.50(3) . . ?
N1 Sc2 O2 85.66(12) . . ?
N1 Sc2 O1 85.41(13) . . ?
O2 Sc2 O1 99.54(13) . . ?
N1 Sc2 C26 109.32(15) . . ?
O2 Sc2 C26 147.39(16) . . ?
O1 Sc2 C26 110.14(17) . . ?
N1 Sc2 C24 132.28(16) . . ?
O2 Sc2 C24 93.47(14) . . ?
O1 Sc2 C24 141.13(15) . . ?
C26 Sc2 C24 54.80(16) . . ?
N1 Sc2 C25 106.64(15) . . ?
O2 Sc2 C25 115.58(15) . . ?
O1 Sc2 C25 143.29(16) . . ?
C26 Sc2 C25 33.23(17) . . ?
C24 Sc2 C25 33.19(15) . . ?
N1 Sc2 C22 137.44(15) . . ?
O2 Sc2 C22 136.22(14) . . ?
O1 Sc2 C22 92.70(16) . . ?
C26 Sc2 C22 32.80(17) . . ?
C24 Sc2 C22 54.57(17) . . ?
C25 Sc2 C22 54.78(18) . . ?
N1 Sc2 C23 161.29(16) . . ?
O2 Sc2 C23 104.08(14) . . ?
O1 Sc2 C23 108.17(16) . . ?
C26 Sc2 C23 54.48(16) . . ?
C24 Sc2 C23 32.96(16) . . ?
C25 Sc2 C23 54.82(16) . . ?
C22 Sc2 C23 32.74(15) . . ?
N1 Sc2 Sc3 44.67(9) . . ?
O2 Sc2 Sc3 41.72(8) . . ?
O1 Sc2 Sc3 87.50(10) . . ?
C26 Sc2 Sc3 148.80(13) . . ?
C24 Sc2 Sc3 124.43(11) . . ?
C25 Sc2 Sc3 125.67(12) . . ?
C22 Sc2 Sc3 177.89(12) . . ?
C23 Sc2 Sc3 145.34(11) . . ?
N1 Sc2 Sc1 44.17(10) . . ?
O2 Sc2 Sc1 87.81(9) . . ?
O1 Sc2 Sc1 41.93(9) . . ?
C26 Sc2 Sc1 123.36(12) . . ?
C24 Sc2 Sc1 176.14(12) . . ?
C25 Sc2 Sc1 143.28(11) . . ?
C22 Sc2 Sc1 126.22(13) . . ?
C23 Sc2 Sc1 149.90(13) . . ?
Sc3 Sc2 Sc1 54.93(2) . . ?
O3 Sc3 O2 88.89(13) . . ?
O3 Sc3 N1 91.25(13) . . ?
O2 Sc3 N1 75.87(11) . . ?
O3 Sc3 C1 81.41(14) . . ?
O2 Sc3 C1 133.99(13) . . ?
N1 Sc3 C1 59.64(13) . . ?
O3 Sc3 C33 148.58(16) . . ?
O2 Sc3 C33 113.70(15) . . ?
N1 Sc3 C33 114.57(14) . . ?
C1 Sc3 C33 96.00(15) . . ?
O3 Sc3 C36 94.39(16) . . ?
O2 Sc3 C36 125.40(13) . . ?
N1 Sc3 C36 158.02(14) . . ?
C1 Sc3 C36 100.24(16) . . ?
C33 Sc3 C36 55.03(17) . . ?
O3 Sc3 C32 116.93(16) . . ?
O2 Sc3 C32 142.09(14) . . ?
N1 Sc3 C32 126.80(13) . . ?
C1 Sc3 C32 79.96(15) . . ?
C33 Sc3 C32 33.00(16) . . ?
C36 Sc3 C32 33.28(16) . . ?
O3 Sc3 C34 136.55(16) . . ?
O2 Sc3 C34 87.34(14) . . ?
N1 Sc3 C34 129.31(16) . . ?
C1 Sc3 C34 129.10(16) . . ?
C33 Sc3 C34 33.21(16) . . ?
C36 Sc3 C34 54.74(17) . . ?
C32 Sc3 C34 54.75(16) . . ?
O3 Sc3 C35 104.50(16) . . ?
O2 Sc3 C35 93.65(14) . . ?
N1 Sc3 C35 161.03(16) . . ?
C1 Sc3 C35 132.35(16) . . ?
C33 Sc3 C35 54.87(16) . . ?
C36 Sc3 C35 33.04(15) . . ?
C32 Sc3 C35 54.83(15) . . ?
C34 Sc3 C35 32.83(17) . . ?
O3 Sc3 C2 98.12(13) . . ?
O2 Sc3 C2 107.58(11) . . ?
N1 Sc3 C2 32.37(11) . . ?
C1 Sc3 C2 31.89(14) . . ?
C33 Sc3 C2 95.46(14) . . ?
C36 Sc3 C2 125.65(14) . . ?
C32 Sc3 C2 96.28(13) . . ?
C34 Sc3 C2 124.19(16) . . ?
C35 Sc3 C2 149.20(15) . . ?
O3 Sc3 Sc1 45.06(9) . . ?
O2 Sc3 Sc1 92.29(8) . . ?
N1 Sc3 Sc1 49.03(9) . . ?
C1 Sc3 Sc1 50.38(10) . . ?
C33 Sc3 Sc1 146.07(11) . . ?
C36 Sc3 Sc1 126.62(13) . . ?
C32 Sc3 Sc1 125.62(12) . . ?
C34 Sc3 Sc1 178.32(13) . . ?
C35 Sc3 Sc1 148.84(14) . . ?
C2 Sc3 Sc1 54.39(9) . . ?
O3 Sc3 Sc2 84.88(10) . . ?
O2 Sc3 Sc2 38.82(7) . . ?
N1 Sc3 Sc2 37.66(8) . . ?
C1 Sc3 Sc2 95.33(11) . . ?
C33 Sc3 Sc2 126.47(13) . . ?
C36 Sc3 Sc2 164.14(12) . . ?
C32 Sc3 Sc2 156.29(13) . . ?
C34 Sc3 Sc2 116.38(12) . . ?
C35 Sc3 Sc2 132.03(12) . . ?
C2 Sc3 Sc2 70.01(9) . . ?
Sc1 Sc3 Sc2 62.57(3) . . ?
N2' Sc4 O6 90.3(4) . . ?
N2' Sc4 O4 86.2(4) . . ?
O6 Sc4 O4 93.56(13) . . ?
O6 Sc4 N2 90.0(2) . . ?
O4 Sc4 N2 76.1(2) . . ?
O6 Sc4 C50 75.7(2) . . ?
O4 Sc4 C50 131.91(19) . . ?
N2 Sc4 C50 57.6(3) . . ?
N2' Sc4 C62 107.3(4) . . ?
O6 Sc4 C62 148.62(14) . . ?
O4 Sc4 C62 112.88(13) . . ?
N2 Sc4 C62 111.9(2) . . ?
C50 Sc4 C62 96.8(2) . . ?
N2' Sc4 C63 113.8(4) . . ?
O6 Sc4 C63 115.97(15) . . ?
O4 Sc4 C63 142.96(12) . . ?
N2 Sc4 C63 122.8(2) . . ?
C50 Sc4 C63 79.6(2) . . ?
C62 Sc4 C63 33.22(14) . . ?
N2' Sc4 C64 143.2(4) . . ?
O6 Sc4 C64 95.56(14) . . ?
O4 Sc4 C64 129.34(13) . . ?
N2 Sc4 C64 153.3(2) . . ?
C50 Sc4 C64 98.6(2) . . ?
C62 Sc4 C64 54.87(15) . . ?
C63 Sc4 C64 32.73(15) . . ?
N2' Sc4 C61 129.7(4) . . ?
O6 Sc4 C61 139.96(15) . . ?
O4 Sc4 C61 88.52(12) . . ?
N2 Sc4 C61 129.0(2) . . ?
C50 Sc4 C61 129.4(2) . . ?
C62 Sc4 C61 32.91(14) . . ?
C63 Sc4 C61 54.55(14) . . ?
C64 Sc4 C61 54.71(14) . . ?
N2' Sc4 C65 161.8(4) . . ?
O6 Sc4 C65 107.25(15) . . ?
O4 Sc4 C65 96.99(13) . . ?
N2 Sc4 C65 161.9(2) . . ?
C50 Sc4 C65 131.1(2) . . ?
C62 Sc4 C65 54.94(15) . . ?
C63 Sc4 C65 54.61(15) . . ?
C64 Sc4 C65 33.09(14) . . ?
C61 Sc4 C65 33.12(15) . . ?
O6 Sc4 C51 93.79(18) . . ?
O4 Sc4 C51 106.97(18) . . ?
N2 Sc4 C51 31.5(3) . . ?
C50 Sc4 C51 30.8(2) . . ?
C62 Sc4 C51 94.22(18) . . ?
C63 Sc4 C51 93.55(19) . . ?
C64 Sc4 C51 121.9(2) . . ?
C61 Sc4 C51 123.75(19) . . ?
C65 Sc4 C51 147.01(19) . . ?
N2' Sc4 Sc6 45.7(4) . . ?
O6 Sc4 Sc6 44.61(9) . . ?
O4 Sc4 Sc6 89.67(7) . . ?
N2 Sc4 Sc6 46.24(18) . . ?
C50 Sc4 Sc6 49.87(18) . . ?
C62 Sc4 Sc6 145.29(11) . . ?
C63 Sc4 Sc6 126.88(10) . . ?
C64 Sc4 Sc6 129.37(11) . . ?
C61 Sc4 Sc6 175.21(11) . . ?
C65 Sc4 Sc6 151.63(12) . . ?
C51 Sc4 Sc6 52.74(15) . . ?
N2 Sc5 O5 89.3(2) . . ?
N2 Sc5 O4 85.6(2) . . ?
O5 Sc5 O4 94.33(12) . . ?
O5 Sc5 N2' 88.2(4) . . ?
O4 Sc5 N2' 75.8(3) . . ?
O5 Sc5 C50' 75.3(3) . . ?
O4 Sc5 C50' 131.3(3) . . ?
N2' Sc5 C50' 56.7(4) . . ?
N2 Sc5 C71 109.8(2) . . ?
O5 Sc5 C71 150.28(14) . . ?
O4 Sc5 C71 109.29(13) . . ?
N2' Sc5 C71 114.4(4) . . ?
C50' Sc5 C71 100.3(3) . . ?
N2 Sc5 C75 135.8(2) . . ?
O5 Sc5 C75 134.90(14) . . ?
O4 Sc5 C75 88.83(12) . . ?
N2' Sc5 C75 135.7(4) . . ?
C50' Sc5 C75 132.0(3) . . ?
C71 Sc5 C75 33.26(14) . . ?
N2 Sc5 C72 111.0(2) . . ?
O5 Sc5 C72 118.91(14) . . ?
O4 Sc5 C72 141.96(13) . . ?
N2' Sc5 C72 120.0(4) . . ?
C50' Sc5 C72 78.5(3) . . ?
C71 Sc5 C72 33.52(14) . . ?
C75 Sc5 C72 55.06(13) . . ?
N2 Sc5 C73 137.9(2) . . ?
O5 Sc5 C73 95.29(14) . . ?
O4 Sc5 C73 135.46(13) . . ?
N2' Sc5 C73 147.8(3) . . ?
C50' Sc5 C73 93.2(3) . . ?
C71 Sc5 C73 55.23(15) . . ?
C75 Sc5 C73 54.95(15) . . ?
C72 Sc5 C73 32.96(15) . . ?
N2 Sc5 C74 164.3(2) . . ?
O5 Sc5 C74 103.36(14) . . ?
O4 Sc5 C74 102.48(13) . . ?
N2' Sc5 C74 168.4(4) . . ?
C50' Sc5 C74 126.2(3) . . ?
C71 Sc5 C74 54.97(15) . . ?
C75 Sc5 C74 32.96(15) . . ?
C72 Sc5 C74 54.70(15) . . ?
C73 Sc5 C74 33.06(15) . . ?
O5 Sc5 C51' 91.6(2) . . ?
O4 Sc5 C51' 105.9(3) . . ?
N2' Sc5 C51' 30.6(4) . . ?
C50' Sc5 C51' 30.1(3) . . ?
C71 Sc5 C51' 98.7(3) . . ?
C75 Sc5 C51' 130.6(3) . . ?
C72 Sc5 C51' 92.0(3) . . ?
C73 Sc5 C51' 117.2(3) . . ?
C74 Sc5 C51' 146.7(3) . . ?
N2 Sc5 Sc6 46.2(2) . . ?
O5 Sc5 Sc6 43.06(8) . . ?
O4 Sc5 Sc6 89.98(8) . . ?
N2' Sc5 Sc6 45.9(3) . . ?
C50' Sc5 Sc6 50.1(2) . . ?
C71 Sc5 Sc6 149.17(11) . . ?
C75 Sc5 Sc6 177.52(11) . . ?
C72 Sc5 Sc6 126.56(10) . . ?
C73 Sc5 Sc6 125.05(11) . . ?
C74 Sc5 Sc6 145.53(12) . . ?
C51' Sc5 Sc6 51.8(2) . . ?
O5 Sc6 O6 88.46(13) . . ?
O5 Sc6 N2' 90.2(4) . . ?
O6 Sc6 N2' 80.5(4) . . ?
O5 Sc6 N2 79.9(2) . . ?
O6 Sc6 N2 90.60(19) . . ?
O5 Sc6 C50 134.27(18) . . ?
O6 Sc6 C50 74.59(19) . . ?
N2 Sc6 C50 58.6(3) . . ?
O5 Sc6 C50' 75.3(3) . . ?
O6 Sc6 C50' 135.5(3) . . ?
N2' Sc6 C50' 58.9(4) . . ?
O5 Sc6 C81 107.23(16) . . ?
O6 Sc6 C81 148.80(15) . . ?
N2' Sc6 C81 125.0(4) . . ?
N2 Sc6 C81 118.2(2) . . ?
C50 Sc6 C81 108.9(2) . . ?
C50' Sc6 C81 75.5(3) . . ?
O5 Sc6 C82 139.51(16) . . ?
O6 Sc6 C82 124.36(17) . . ?
N2' Sc6 C82 115.9(4) . . ?
N2 Sc6 C82 118.3(2) . . ?
C50 Sc6 C82 81.8(2) . . ?
C50' Sc6 C82 91.7(3) . . ?
C81 Sc6 C82 32.60(17) . . ?
O5 Sc6 C83 136.75(15) . . ?
O6 Sc6 C83 95.84(15) . . ?
N2' Sc6 C83 133.0(4) . . ?
N2 Sc6 C83 142.7(2) . . ?
C50 Sc6 C83 87.8(2) . . ?
C50' Sc6 C83 124.4(3) . . ?
C81 Sc6 C83 54.21(16) . . ?
C82 Sc6 C83 32.89(16) . . ?
O5 Sc6 C84 103.94(15) . . ?
O6 Sc6 C84 96.31(14) . . ?
N2' Sc6 C84 165.5(4) . . ?
N2 Sc6 C84 172.1(2) . . ?
C50 Sc6 C84 119.7(2) . . ?
C50' Sc6 C84 127.6(3) . . ?
C81 Sc6 C84 54.28(16) . . ?
C82 Sc6 C84 54.45(16) . . ?
C83 Sc6 C84 32.82(16) . . ?
O5 Sc6 C85 88.51(14) . . ?
O6 Sc6 C85 124.82(16) . . ?
N2' Sc6 C85 154.6(4) . . ?
N2 Sc6 C85 142.6(2) . . ?
C50 Sc6 C85 136.0(2) . . ?
C50' Sc6 C85 96.4(3) . . ?
C81 Sc6 C85 33.08(17) . . ?
C82 Sc6 C85 54.42(17) . . ?
C83 Sc6 C85 54.14(16) . . ?
C84 Sc6 C85 32.41(15) . . ?
O5 Sc6 C51' 94.6(3) . . ?
O6 Sc6 C51' 112.9(3) . . ?
N2' Sc6 C51' 32.6(4) . . ?
C50' Sc6 C51' 31.7(3) . . ?
C81 Sc6 C51' 93.0(3) . . ?
C82 Sc6 C51' 93.1(3) . . ?
C83 Sc6 C51' 122.3(3) . . ?
C84 Sc6 C51' 145.8(3) . . ?
C85 Sc6 C51' 122.3(3) . . ?

_refine_diff_density_max         1.367
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.070



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: isooctane'
_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_Deng02-2020
_database_code_depnum_ccdc_archive 'CCDC 2034371'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?

_chemical_name_common            '[(Cp*)ScMe]3(CH)'

_chemical_melting_point          ?

_chemical_formula_moiety         'C34  H55  Sc3'

_chemical_formula_sum            'C34 H55 Sc3'

_chemical_formula_weight         598.66



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



_space_group_crystal_system      trigonal

_space_group_IT_number           148

_space_group_name_H-M_alt        'R -3 :H'

_space_group_name_Hall           '-R 3'



_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'



_cell_length_a                   19.1878(9)

_cell_length_b                   19.1878(9)

_cell_length_c                   15.6298(14)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                120

_cell_volume                     4983.5(6)

_cell_formula_units_Z            6

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    9958

_cell_measurement_theta_min      2.78

_cell_measurement_theta_max      30.45



_exptl_crystal_description       Block

_exptl_crystal_colour            Yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'

_exptl_crystal_density_diffrn    1.197

_exptl_crystal_F_000             1932

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.170

_exptl_crystal_size_mid          0.130

_exptl_crystal_size_min          0.110

_exptl_absorpt_coefficient_mu    0.615

_shelx_estimated_absorpt_T_min   0.903

_shelx_estimated_absorpt_T_max   0.935

_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.909

_exptl_absorpt_correction_T_max  0.935

_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            52107

_diffrn_reflns_av_unetI/netI     0.0183

_diffrn_reflns_av_R_equivalents  0.0660

_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       -18

_diffrn_reflns_limit_l_max       18

_diffrn_reflns_theta_min         2.123

_diffrn_reflns_theta_max         24.983

_diffrn_reflns_theta_full        24.983

_diffrn_measured_fraction_theta_max 0.995

_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_Laue_measured_fraction_max 0.995

_diffrn_reflns_Laue_measured_fraction_full 0.995

_diffrn_reflns_point_group_measured_fraction_max 0.995

_diffrn_reflns_point_group_measured_fraction_full 0.995

_reflns_number_total             1941

_reflns_number_gt                1732

_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    'SIR-92 (Altomare et al., 1994)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'

_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)+(0.0551P)²+22.9996P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     iterative

_atom_sites_solution_secondary   direct

_atom_sites_solution_hydrogens   mixed

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_number_reflns         1941

_refine_ls_number_parameters     126

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0470

_refine_ls_R_factor_gt           0.0410

_refine_ls_wR_factor_ref         0.1176

_refine_ls_wR_factor_gt          0.1118

_refine_ls_goodness_of_fit_ref   1.069

_refine_ls_restrained_S_all      1.069

_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 0.000000 0.000000 0.2200(3) 0.0209(9) Uani 1 3 d S T P . .
C2 C 0.03453(18) 0.12098(18) 0.38421(18) 0.0266(6) Uani 1 1 d . . . . .
C10 C 0.20122(15) 0.21060(15) 0.24434(17) 0.0254(6) Uani 1 1 d . . . . .
C11 C 0.23681(15) 0.19672(16) 0.31662(17) 0.0263(6) Uani 1 1 d . . . . .
C12 C 0.25259(15) 0.13388(16) 0.29589(18) 0.0282(6) Uani 1 1 d . . . . .
C13 C 0.19462(16) 0.15663(16) 0.17889(17) 0.0272(6) Uani 1 1 d . . . . .
C14 C 0.22647(16) 0.10902(16) 0.21077(18) 0.0288(6) Uani 1 1 d . . . . .
C15 C 0.23579(19) 0.04675(19) 0.1613(2) 0.0411(8) Uani 1 1 d . . . . .
H15A H 0.212652 0.040884 0.104013 0.062 Uiso 1 1 calc R U . . .
H15B H 0.293039 0.063818 0.156267 0.062 Uiso 1 1 calc R U . . .
H15C H 0.207720 -0.004949 0.191316 0.062 Uiso 1 1 calc R U . . .
C16 C 0.29553(18) 0.1043(2) 0.3533(2) 0.0439(8) Uani 1 1 d . . . . .
H16A H 0.306390 0.131746 0.408706 0.066 Uiso 1 1 calc R U . . .
H16B H 0.261666 0.046156 0.361825 0.066 Uiso 1 1 calc R U . . .
H16C H 0.346460 0.115854 0.326708 0.066 Uiso 1 1 calc R U . . .
C17 C 0.25797(19) 0.24325(19) 0.3994(2) 0.0383(7) Uani 1 1 d . . . . .
H17A H 0.281898 0.221437 0.438942 0.057 Uiso 1 1 calc R U . . .
H17B H 0.296601 0.300035 0.388059 0.057 Uiso 1 1 calc R U . . .
H17C H 0.209152 0.238520 0.424972 0.057 Uiso 1 1 calc R U . . .
C18 C 0.17791(19) 0.27483(18) 0.2376(2) 0.0362(7) Uani 1 1 d . . . . .
H18A H 0.154449 0.272040 0.181162 0.054 Uiso 1 1 calc R U . . .
H18B H 0.138362 0.266210 0.282076 0.054 Uiso 1 1 calc R U . . .
H18C H 0.225807 0.327920 0.245295 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1619(2) 0.1524(2) 0.09010(18) 0.0393(7) Uani 1 1 d . . . . .
H19A H 0.164005 0.109862 0.057520 0.059 Uiso 1 1 calc R U . . .
H19B H 0.105999 0.140452 0.093966 0.059 Uiso 1 1 calc R U . . .
H19C H 0.194402 0.204146 0.061144 0.059 Uiso 1 1 calc R U . . .
Sc1 Sc 0.10417(3) 0.07355(3) 0.29486(3) 0.01930(19) Uani 1 1 d . . . . .
H1 H 0.000000 0.000000 0.158(4) 0.051(18) Uiso 1 3 d S . P . .
H2A H -0.006(3) 0.103(2) 0.424(3) 0.058(11) Uiso 1 1 d . . . . .
H2B H 0.041(3) 0.173(3) 0.374(3) 0.082(15) Uiso 1 1 d . . . . .
H2C H 0.079(3) 0.134(3) 0.416(3) 0.069(13) Uiso 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 Sc1 2.130(2) 2 ?
C1 Sc1 2.130(2) 3 ?
C1 Sc1 2.130(2) . ?
C1 H1 0.97(7) . ?
C2 Sc1 2.379(3) 2 ?
C2 Sc1 2.404(3) . ?
C2 H2A 0.93(4) . ?
C2 H2B 0.95(5) . ?
C2 H2C 0.91(5) . ?
C10 C11 1.413(4) . ?
C10 C13 1.416(4) . ?
C10 C18 1.510(4) . ?
C10 Sc1 2.472(3) . ?
C11 C12 1.420(4) . ?
C11 C17 1.508(4) . ?
C11 Sc1 2.483(3) . ?
C12 C14 1.418(4) . ?
C12 C16 1.508(4) . ?
C12 Sc1 2.481(3) . ?
C13 C14 1.419(4) . ?
C13 C19 1.509(4) . ?
C13 Sc1 2.464(3) . ?
C14 C15 1.507(4) . ?
C14 Sc1 2.470(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Sc1 Sc1 3.0819(8) 3 ?
Sc1 Sc1 3.0820(8) 2 ?
Sc1 H2C 2.38(4) . ?



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



































































































































Sc1 C1 Sc1 92.69(13) 2 3 ?
Sc1 C1 Sc1 92.69(13) 2 . ?
Sc1 C1 Sc1 92.69(13) 3 . ?
Sc1 C1 H1 123.34(10) 2 . ?
Sc1 C1 H1 123.34(10) 3 . ?
Sc1 C1 H1 123.34(10) . . ?
Sc1 C2 Sc1 80.22(9) 2 . ?
Sc1 C2 H2A 82(2) 2 . ?
Sc1 C2 H2A 141(2) . . ?
Sc1 C2 H2B 106(3) 2 . ?
Sc1 C2 H2B 120(3) . . ?
H2A C2 H2B 99(4) . . ?
Sc1 C2 H2C 151(3) 2 . ?
Sc1 C2 H2C 78(3) . . ?
H2A C2 H2C 104(4) . . ?
H2B C2 H2C 101(4) . . ?
C11 C10 C13 108.4(2) . . ?
C11 C10 C18 125.3(3) . . ?
C13 C10 C18 126.3(3) . . ?
C11 C10 Sc1 73.85(14) . . ?
C13 C10 Sc1 73.04(14) . . ?
C18 C10 Sc1 121.16(18) . . ?
C10 C11 C12 107.8(2) . . ?
C10 C11 C17 125.9(3) . . ?
C12 C11 C17 126.2(3) . . ?
C10 C11 Sc1 73.01(14) . . ?
C12 C11 Sc1 73.30(15) . . ?
C17 C11 Sc1 121.71(18) . . ?
C14 C12 C11 108.1(2) . . ?
C14 C12 C16 126.9(3) . . ?
C11 C12 C16 124.9(3) . . ?
C14 C12 Sc1 72.94(15) . . ?
C11 C12 Sc1 73.45(15) . . ?
C16 C12 Sc1 122.96(19) . . ?
C10 C13 C14 107.9(2) . . ?
C10 C13 C19 125.9(3) . . ?
C14 C13 C19 126.1(3) . . ?
C10 C13 Sc1 73.63(14) . . ?
C14 C13 Sc1 73.50(15) . . ?
C19 C13 Sc1 120.15(18) . . ?
C12 C14 C13 107.8(2) . . ?
C12 C14 C15 125.9(3) . . ?
C13 C14 C15 126.1(3) . . ?
C12 C14 Sc1 73.78(15) . . ?
C13 C14 Sc1 73.06(15) . . ?
C15 C14 Sc1 121.85(18) . . ?
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 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 Sc1 C2 93.86(9) . 3 ?
C1 Sc1 C2 93.15(9) . . ?
C2 Sc1 C2 97.17(15) 3 . ?
C1 Sc1 C13 98.54(12) . . ?
C2 Sc1 C13 138.00(10) 3 . ?
C2 Sc1 C13 121.82(10) . . ?
C1 Sc1 C14 109.74(11) . . ?
C2 Sc1 C14 104.74(10) 3 . ?
C2 Sc1 C14 146.73(10) . . ?
C13 Sc1 C14 33.44(10) . . ?
C1 Sc1 C10 119.18(10) . . ?
C2 Sc1 C10 144.90(10) 3 . ?
C2 Sc1 C10 92.78(10) . . ?
C13 Sc1 C10 33.33(9) . . ?
C14 Sc1 C10 55.27(9) . . ?
C1 Sc1 C12 142.27(11) . . ?
C2 Sc1 C12 91.91(10) 3 . ?
C2 Sc1 C12 123.04(10) . . ?
C13 Sc1 C12 55.25(9) . . ?
C14 Sc1 C12 33.28(9) . . ?
C10 Sc1 C12 55.06(9) . . ?
C1 Sc1 C11 151.86(11) . . ?
C2 Sc1 C11 112.40(10) 3 . ?
C2 Sc1 C11 93.40(10) . . ?
C13 Sc1 C11 55.23(9) . . ?
C14 Sc1 C11 55.26(9) . . ?
C10 Sc1 C11 33.13(9) . . ?
C12 Sc1 C11 33.24(9) . . ?
C1 Sc1 Sc1 43.66(7) . 3 ?
C2 Sc1 Sc1 50.25(7) 3 3 ?
C2 Sc1 Sc1 95.80(7) . 3 ?
C13 Sc1 Sc1 130.23(6) . 3 ?
C14 Sc1 Sc1 117.45(7) . 3 ?
C10 Sc1 Sc1 161.12(6) . 3 ?
C12 Sc1 Sc1 130.46(7) . 3 ?
C11 Sc1 Sc1 161.27(7) . 3 ?
C1 Sc1 Sc1 43.65(7) . 2 ?
C2 Sc1 Sc1 96.33(7) 3 2 ?
C2 Sc1 Sc1 49.54(7) . 2 ?
C13 Sc1 Sc1 120.01(7) . 2 ?
C14 Sc1 Sc1 147.73(7) . 2 ?
C10 Sc1 Sc1 115.38(7) . 2 ?
C12 Sc1 Sc1 169.54(7) . 2 ?
C11 Sc1 Sc1 136.47(7) . 2 ?
Sc1 Sc1 Sc1 60.0 3 2 ?
C1 Sc1 H2C 114.0(12) . . ?
C2 Sc1 H2C 89.0(10) 3 . ?
C2 Sc1 H2C 21.9(11) . . ?
C13 Sc1 H2C 121.1(10) . . ?
C14 Sc1 H2C 133.0(11) . . ?
C10 Sc1 H2C 87.9(10) . . ?
C12 Sc1 H2C 103.3(11) . . ?
C11 Sc1 H2C 77.8(11) . . ?
Sc1 Sc1 H2C 106.0(11) 3 . ?
Sc1 Sc1 H2C 70.5(12) 2 . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag








































C13 C10 C11 C12 0.1(3) . . . . ?
C18 C10 C11 C12 -177.4(2) . . . . ?
Sc1 C10 C11 C12 65.56(18) . . . . ?
C13 C10 C11 C17 177.4(3) . . . . ?
C18 C10 C11 C17 -0.2(4) . . . . ?
Sc1 C10 C11 C17 -117.2(3) . . . . ?
C13 C10 C11 Sc1 -65.42(18) . . . . ?
C18 C10 C11 Sc1 117.1(3) . . . . ?
C10 C11 C12 C14 -0.1(3) . . . . ?
C17 C11 C12 C14 -177.3(3) . . . . ?
Sc1 C11 C12 C14 65.23(18) . . . . ?
C10 C11 C12 C16 175.6(2) . . . . ?
C17 C11 C12 C16 -1.6(4) . . . . ?
Sc1 C11 C12 C16 -119.0(3) . . . . ?
C10 C11 C12 Sc1 -65.37(18) . . . . ?
C17 C11 C12 Sc1 117.4(3) . . . . ?
C11 C10 C13 C14 -0.1(3) . . . . ?
C18 C10 C13 C14 177.4(3) . . . . ?
Sc1 C10 C13 C14 -66.05(18) . . . . ?
C11 C10 C13 C19 -178.4(3) . . . . ?
C18 C10 C13 C19 -0.9(4) . . . . ?
Sc1 C10 C13 C19 115.7(3) . . . . ?
C11 C10 C13 Sc1 65.95(18) . . . . ?
C18 C10 C13 Sc1 -116.6(3) . . . . ?
C11 C12 C14 C13 0.1(3) . . . . ?
C16 C12 C14 C13 -175.6(3) . . . . ?
Sc1 C12 C14 C13 65.64(18) . . . . ?
C11 C12 C14 C15 176.5(3) . . . . ?
C16 C12 C14 C15 0.9(4) . . . . ?
Sc1 C12 C14 C15 -117.9(3) . . . . ?
C11 C12 C14 Sc1 -65.57(18) . . . . ?
C16 C12 C14 Sc1 118.8(3) . . . . ?
C10 C13 C14 C12 0.0(3) . . . . ?
C19 C13 C14 C12 178.3(3) . . . . ?
Sc1 C13 C14 C12 -66.12(18) . . . . ?
C10 C13 C14 C15 -176.4(3) . . . . ?
C19 C13 C14 C15 1.8(4) . . . . ?
Sc1 C13 C14 C15 117.4(3) . . . . ?
C10 C13 C14 Sc1 66.14(18) . . . . ?
C19 C13 C14 Sc1 -115.6(3) . . . . ?



_refine_diff_density_max         0.471

_refine_diff_density_min         -0.422

_refine_diff_density_rms         0.067




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_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_CE0611
_database_code_depnum_ccdc_archive 'CCDC 2034369'
loop_
_audit_author_name
_audit_author_address
'Jianhua Cheng'
;CIAC, CAS
China
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?

_chemical_name_common            '[(Cp*)ScMCH2]4'

_chemical_melting_point          ?

_chemical_formula_moiety         'C44 H68 Sc4'

_chemical_formula_sum            'C44 H68 Sc4'

_chemical_formula_weight         776.82



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'
Sc Sc 0.2519 0.3716 '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                   11.331(3)

_cell_length_b                   11.495(3)

_cell_length_c                   18.812(5)

_cell_angle_alpha                82.373(5)

_cell_angle_beta                 81.188(5)

_cell_angle_gamma                65.634(4)

_cell_volume                     2199.1(10)

_cell_formula_units_Z            2

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    2024

_cell_measurement_theta_min      1.95

_cell_measurement_theta_max      28.03



_exptl_crystal_description       Block

_exptl_crystal_colour            Yellow

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    1.173

_exptl_crystal_F_000             832

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.220

_exptl_crystal_size_mid          0.180

_exptl_crystal_size_min          0.150

_exptl_absorpt_coefficient_mu    0.617

_shelx_estimated_absorpt_T_min   0.876

_shelx_estimated_absorpt_T_max   0.913

_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.875

_exptl_absorpt_correction_T_max  0.912

_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            11446

_diffrn_reflns_av_unetI/netI     0.1596

_diffrn_reflns_av_R_equivalents  0.0628

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       9

_diffrn_reflns_limit_k_min       -13

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -21

_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         1.951

_diffrn_reflns_theta_max         24.997

_diffrn_reflns_theta_full        24.997

_diffrn_measured_fraction_theta_max 0.980

_diffrn_measured_fraction_theta_full 0.980

_diffrn_reflns_Laue_measured_fraction_max 0.980

_diffrn_reflns_Laue_measured_fraction_full 0.980

_diffrn_reflns_point_group_measured_fraction_max 0.980

_diffrn_reflns_point_group_measured_fraction_full 0.980

_reflns_number_total             7597

_reflns_number_gt                3550

_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)+(0.1104P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     ?

_atom_sites_solution_secondary   ?

_atom_sites_solution_hydrogens   mixed

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_number_reflns         7597

_refine_ls_number_parameters     417

_refine_ls_number_restraints     58

_refine_ls_R_factor_all          0.1836

_refine_ls_R_factor_gt           0.0855

_refine_ls_wR_factor_ref         0.2414

_refine_ls_wR_factor_gt          0.1898

_refine_ls_goodness_of_fit_ref   0.979

_refine_ls_restrained_S_all      0.982

_refine_ls_shift/su_max          0.021

_refine_ls_shift/su_mean         0.001



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 0.1061(7) 0.8734(7) 0.1595(4) 0.0345(18) Uani 1 1 d D . . . .
C2 C 0.0725(8) 0.9108(7) 0.3284(4) 0.0416(19) Uani 1 1 d D . . . .
C3 C 0.3542(7) 0.7598(7) 0.2475(4) 0.0352(18) Uani 1 1 d D . . . .
C4 C 0.1391(7) 0.6361(7) 0.2760(4) 0.0375(18) Uani 1 1 d D . . . .
C5' C 0.2855(16) 0.6051(15) 0.0594(9) 0.056(2) Uani 0.563(17) 1 d D . P A 1
C6' C 0.4023(17) 0.6248(15) 0.0655(9) 0.056(2) Uani 0.563(17) 1 d D . P A 1
C7' C 0.4702(16) 0.5284(18) 0.1189(10) 0.056(2) Uani 0.563(17) 1 d D . P A 1
C8' C 0.3929(9) 0.4577(8) 0.1429(4) 0.056(2) Uani 0.563(17) 1 d D . P A 1
C9' C 0.2865(17) 0.5034(18) 0.1079(11) 0.056(2) Uani 0.563(17) 1 d D . P A 1
C10' C 0.1926(17) 0.6794(14) 0.0054(8) 0.056(2) Uani 0.563(17) 1 d D . P A 1
H10A H 0.219000 0.745871 -0.020866 0.084 Uiso 0.563(17) 1 calc R U P A 1
H10B H 0.193108 0.621650 -0.028675 0.084 Uiso 0.563(17) 1 calc R U P A 1
H10C H 0.104629 0.719546 0.030276 0.084 Uiso 0.563(17) 1 calc R U P A 1
C11' C 0.1840(14) 0.4437(15) 0.1177(9) 0.056(2) Uani 0.563(17) 1 d D . P A 1
H11A H 0.115073 0.493133 0.086648 0.084 Uiso 0.563(17) 1 calc R U P A 1
H11B H 0.226291 0.354901 0.104469 0.084 Uiso 0.563(17) 1 calc R U P A 1
H11C H 0.146102 0.445334 0.168195 0.084 Uiso 0.563(17) 1 calc R U P A 1
C12' C 0.4319(17) 0.3427(13) 0.2030(7) 0.056(2) Uani 0.563(17) 1 d D . P A 1
H12A H 0.514811 0.330362 0.219156 0.084 Uiso 0.563(17) 1 calc R U P A 1
H12B H 0.363936 0.362039 0.244053 0.084 Uiso 0.563(17) 1 calc R U P A 1
H12C H 0.441169 0.264388 0.183175 0.084 Uiso 0.563(17) 1 calc R U P A 1
C13' C 0.5959(13) 0.5133(16) 0.1443(9) 0.056(2) Uani 0.563(17) 1 d D . P A 1
H13A H 0.626061 0.576652 0.117210 0.084 Uiso 0.563(17) 1 calc R U P A 1
H13B H 0.581520 0.526454 0.195847 0.084 Uiso 0.563(17) 1 calc R U P A 1
H13C H 0.661924 0.426889 0.136322 0.084 Uiso 0.563(17) 1 calc R U P A 1
C14' C 0.4510(18) 0.7210(13) 0.0211(8) 0.056(2) Uani 0.563(17) 1 d D . P A 1
H14A H 0.386505 0.776063 -0.011388 0.084 Uiso 0.563(17) 1 calc R U P A 1
H14B H 0.463827 0.773742 0.053555 0.084 Uiso 0.563(17) 1 calc R U P A 1
H14C H 0.533860 0.674725 -0.007367 0.084 Uiso 0.563(17) 1 calc R U P A 1
C5 C 0.327(2) 0.6169(19) 0.0549(11) 0.058(3) Uani 0.437(17) 1 d D . P A 2
C6 C 0.446(2) 0.6096(18) 0.0770(11) 0.058(3) Uani 0.437(17) 1 d D . P A 2
C7 C 0.4823(19) 0.511(2) 0.1341(13) 0.058(3) Uani 0.437(17) 1 d D . P A 2
C8 C 0.3929(9) 0.4577(8) 0.1429(4) 0.058(3) Uani 0.437(17) 1 d D . P A 2
C9 C 0.298(2) 0.521(2) 0.0964(13) 0.058(3) Uani 0.437(17) 1 d D . P A 2
C10 C 0.259(2) 0.7030(17) -0.0051(9) 0.058(3) Uani 0.437(17) 1 d D . P A 2
H10D H 0.302280 0.761085 -0.023770 0.088 Uiso 0.437(17) 1 calc R U P A 2
H10E H 0.262607 0.651885 -0.043729 0.088 Uiso 0.437(17) 1 calc R U P A 2
H10F H 0.168218 0.753005 0.012326 0.088 Uiso 0.437(17) 1 calc R U P A 2
C11 C 0.1837(17) 0.486(2) 0.0861(12) 0.058(3) Uani 0.437(17) 1 d D . P A 2
H11D H 0.132227 0.547064 0.049555 0.088 Uiso 0.437(17) 1 calc R U P A 2
H11E H 0.218191 0.399263 0.070182 0.088 Uiso 0.437(17) 1 calc R U P A 2
H11F H 0.128325 0.490326 0.131889 0.088 Uiso 0.437(17) 1 calc R U P A 2
C12 C 0.385(2) 0.3352(15) 0.1911(10) 0.058(3) Uani 0.437(17) 1 d D . P A 2
H12D H 0.305595 0.325938 0.183713 0.088 Uiso 0.437(17) 1 calc R U P A 2
H12E H 0.461361 0.258366 0.176937 0.088 Uiso 0.437(17) 1 calc R U P A 2
H12F H 0.383123 0.346047 0.242075 0.088 Uiso 0.437(17) 1 calc R U P A 2
C13 C 0.6027(16) 0.459(2) 0.1735(11) 0.058(3) Uani 0.437(17) 1 d D . P A 2
H13D H 0.652662 0.511521 0.158838 0.088 Uiso 0.437(17) 1 calc R U P A 2
H13E H 0.576775 0.459972 0.225628 0.088 Uiso 0.437(17) 1 calc R U P A 2
H13F H 0.656612 0.370226 0.161564 0.088 Uiso 0.437(17) 1 calc R U P A 2
C14 C 0.527(2) 0.6881(17) 0.0450(11) 0.058(3) Uani 0.437(17) 1 d D . P A 2
H14D H 0.482238 0.750103 0.006661 0.088 Uiso 0.437(17) 1 calc R U P A 2
H14E H 0.535360 0.733759 0.083018 0.088 Uiso 0.437(17) 1 calc R U P A 2
H14F H 0.613172 0.630412 0.025094 0.088 Uiso 0.437(17) 1 calc R U P A 2
C15 C 0.0921(19) 1.197(3) 0.2212(14) 0.064(4) Uani 0.307(12) 1 d D . P B 2
C16 C 0.165(2) 1.152(3) 0.1549(12) 0.064(4) Uani 0.307(12) 1 d D . P B 2
C17 C 0.296(2) 1.086(4) 0.1686(10) 0.064(4) Uani 0.307(12) 1 d D . P B 2
C18 C 0.2989(9) 1.0954(8) 0.2420(5) 0.064(4) Uani 0.307(12) 1 d D . P B 2
C19 C 0.1759(17) 1.161(3) 0.2734(11) 0.064(4) Uani 0.307(12) 1 d D . P B 2
C20 C -0.054(2) 1.281(2) 0.2371(17) 0.064(4) Uani 0.307(12) 1 d D . P B 2
H20A H -0.097062 1.296085 0.193441 0.097 Uiso 0.307(12) 1 calc R U P B 2
H20B H -0.093285 1.238140 0.275658 0.097 Uiso 0.307(12) 1 calc R U P B 2
H20C H -0.064221 1.363619 0.252324 0.097 Uiso 0.307(12) 1 calc R U P B 2
C21 C 0.112(3) 1.178(3) 0.0828(13) 0.064(4) Uani 0.307(12) 1 d D . P B 2
H21A H 0.016939 1.225440 0.089264 0.097 Uiso 0.307(12) 1 calc R U P B 2
H21B H 0.150986 1.229662 0.050087 0.097 Uiso 0.307(12) 1 calc R U P B 2
H21C H 0.133159 1.097133 0.062141 0.097 Uiso 0.307(12) 1 calc R U P B 2
C22 C 0.399(3) 1.029(3) 0.1080(13) 0.064(4) Uani 0.307(12) 1 d D . P B 2
H22A H 0.358014 1.041784 0.063739 0.097 Uiso 0.307(12) 1 calc R U P B 2
H22B H 0.460256 1.070930 0.100533 0.097 Uiso 0.307(12) 1 calc R U P B 2
H22C H 0.446150 0.937118 0.120039 0.097 Uiso 0.307(12) 1 calc R U P B 2
C23 C 0.439(2) 1.031(2) 0.2683(16) 0.064(4) Uani 0.307(12) 1 d D . P B 2
H23A H 0.503848 0.992378 0.227902 0.097 Uiso 0.307(12) 1 calc R U P B 2
H23B H 0.459775 1.096489 0.285957 0.097 Uiso 0.307(12) 1 calc R U P B 2
H23C H 0.441643 0.964895 0.307249 0.097 Uiso 0.307(12) 1 calc R U P B 2
C24 C 0.153(3) 1.182(3) 0.3523(11) 0.064(4) Uani 0.307(12) 1 d D . P B 2
H24A H 0.060077 1.230797 0.365926 0.097 Uiso 0.307(12) 1 calc R U P B 2
H24B H 0.182239 1.099029 0.380460 0.097 Uiso 0.307(12) 1 calc R U P B 2
H24C H 0.202487 1.229992 0.362024 0.097 Uiso 0.307(12) 1 calc R U P B 2
C15' C 0.1102(11) 1.1880(13) 0.1896(7) 0.0534(16) Uani 0.693(12) 1 d D . P B 1
C16' C 0.2160(13) 1.1234(13) 0.1377(6) 0.0534(16) Uani 0.693(12) 1 d D . P B 1
C17' C 0.3296(11) 1.0693(17) 0.1722(6) 0.0534(16) Uani 0.693(12) 1 d D . P B 1
C18' C 0.2989(9) 1.0954(8) 0.2420(5) 0.0534(16) Uani 0.693(12) 1 d D . P B 1
C19' C 0.1606(11) 1.1726(15) 0.2545(6) 0.0534(16) Uani 0.693(12) 1 d D . P B 1
C20' C -0.0306(11) 1.2675(10) 0.1766(7) 0.0534(16) Uani 0.693(12) 1 d D . P B 1
H20D H -0.041777 1.263178 0.126505 0.080 Uiso 0.693(12) 1 calc R U P B 1
H20E H -0.087313 1.233884 0.209253 0.080 Uiso 0.693(12) 1 calc R U P B 1
H20F H -0.053733 1.356719 0.185594 0.080 Uiso 0.693(12) 1 calc R U P B 1
C21' C 0.2022(13) 1.1287(11) 0.0585(6) 0.0534(16) Uani 0.693(12) 1 d D . P B 1
H21D H 0.110027 1.172888 0.050694 0.080 Uiso 0.693(12) 1 calc R U P B 1
H21E H 0.251486 1.175145 0.030191 0.080 Uiso 0.693(12) 1 calc R U P B 1
H21F H 0.236236 1.041360 0.043321 0.080 Uiso 0.693(12) 1 calc R U P B 1
C22' C 0.4621(12) 1.0004(11) 0.1346(7) 0.0534(16) Uani 0.693(12) 1 d D . P B 1
H22D H 0.455170 0.995291 0.083893 0.080 Uiso 0.693(12) 1 calc R U P B 1
H22E H 0.516693 1.046908 0.137288 0.080 Uiso 0.693(12) 1 calc R U P B 1
H22F H 0.501575 0.913732 0.157826 0.080 Uiso 0.693(12) 1 calc R U P B 1
C23' C 0.3920(12) 1.0583(11) 0.3014(6) 0.0534(16) Uani 0.693(12) 1 d D . P B 1
H23D H 0.341493 1.090469 0.347071 0.080 Uiso 0.693(12) 1 calc R U P B 1
H23E H 0.437079 0.964811 0.307501 0.080 Uiso 0.693(12) 1 calc R U P B 1
H23F H 0.456239 1.096079 0.287302 0.080 Uiso 0.693(12) 1 calc R U P B 1
C24' C 0.0880(12) 1.2351(11) 0.3227(6) 0.0534(16) Uani 0.693(12) 1 d D . P B 1
H24D H 0.146946 1.207551 0.360402 0.080 Uiso 0.693(12) 1 calc R U P B 1
H24E H 0.054981 1.328449 0.313374 0.080 Uiso 0.693(12) 1 calc R U P B 1
H24F H 0.014712 1.210054 0.338716 0.080 Uiso 0.693(12) 1 calc R U P B 1
C25 C 0.2458(8) 0.7184(7) 0.4725(4) 0.048(2) Uani 1 1 d . . . . .
C26 C 0.1996(8) 0.6243(9) 0.4677(4) 0.051(2) Uani 1 1 d . . . . .
C27 C 0.2987(8) 0.5226(7) 0.4330(4) 0.045(2) Uani 1 1 d . . . . .
C28 C 0.4069(8) 0.5549(8) 0.4149(4) 0.051(2) Uani 1 1 d . . . . .
C29 C 0.3756(8) 0.6755(8) 0.4400(4) 0.050(2) Uani 1 1 d . . . . .
C30 C 0.1707(11) 0.8423(9) 0.5110(5) 0.090(4) Uani 1 1 d . . . . .
H30A H 0.224706 0.891605 0.506461 0.135 Uiso 1 1 calc R U . . .
H30B H 0.090057 0.893521 0.488962 0.135 Uiso 1 1 calc R U . . .
H30C H 0.149335 0.820903 0.562184 0.135 Uiso 1 1 calc R U . . .
C31 C 0.0645(9) 0.6308(10) 0.4980(5) 0.086(3) Uani 1 1 d . . . . .
H31A H 0.013827 0.712457 0.519572 0.129 Uiso 1 1 calc R U . . .
H31B H 0.019866 0.624046 0.459021 0.129 Uiso 1 1 calc R U . . .
H31C H 0.072824 0.559954 0.534938 0.129 Uiso 1 1 calc R U . . .
C32 C 0.2903(10) 0.3993(8) 0.4205(5) 0.078(3) Uani 1 1 d . . . . .
H32A H 0.372612 0.343693 0.395064 0.117 Uiso 1 1 calc R U . . .
H32B H 0.273842 0.355874 0.467011 0.117 Uiso 1 1 calc R U . . .
H32C H 0.218974 0.418377 0.391327 0.117 Uiso 1 1 calc R U . . .
C33 C 0.5399(8) 0.4727(9) 0.3806(5) 0.081(3) Uani 1 1 d . . . . .
H33A H 0.596216 0.519885 0.374194 0.121 Uiso 1 1 calc R U . . .
H33B H 0.578007 0.394127 0.411716 0.121 Uiso 1 1 calc R U . . .
H33C H 0.532022 0.450580 0.333484 0.121 Uiso 1 1 calc R U . . .
C34 C 0.4673(11) 0.7419(10) 0.4361(5) 0.088(3) Uani 1 1 d . . . . .
H34A H 0.421076 0.824461 0.457344 0.133 Uiso 1 1 calc R U . . .
H34B H 0.541454 0.688250 0.462921 0.133 Uiso 1 1 calc R U . . .
H34C H 0.498759 0.756074 0.385600 0.133 Uiso 1 1 calc R U . . .
C35 C -0.2045(8) 0.7722(8) 0.2767(6) 0.063(3) Uani 1 1 d . . . . .
C36 C -0.2324(8) 0.8694(9) 0.3216(5) 0.062(2) Uani 1 1 d . . . . .
C37 C -0.2467(7) 0.9833(7) 0.2773(5) 0.047(2) Uani 1 1 d . . . . .
C38 C -0.2276(7) 0.9536(8) 0.2052(5) 0.053(2) Uani 1 1 d . . . . .
C39 C -0.1994(7) 0.8212(9) 0.2050(6) 0.059(2) Uani 1 1 d . . . . .
C40 C -0.1882(10) 0.6352(10) 0.3034(7) 0.115(5) Uani 1 1 d . . . . .
H40A H -0.169018 0.584383 0.261993 0.173 Uiso 1 1 calc R U . . .
H40B H -0.116333 0.596717 0.333653 0.173 Uiso 1 1 calc R U . . .
H40C H -0.268956 0.636839 0.331785 0.173 Uiso 1 1 calc R U . . .
C41 C -0.2576(10) 0.8637(11) 0.4033(6) 0.098(4) Uani 1 1 d . . . . .
H41A H -0.274543 0.947033 0.419813 0.146 Uiso 1 1 calc R U . . .
H41B H -0.333400 0.842454 0.418857 0.146 Uiso 1 1 calc R U . . .
H41C H -0.181011 0.797817 0.423975 0.146 Uiso 1 1 calc R U . . .
C42 C -0.2851(8) 1.1153(8) 0.3028(5) 0.065(3) Uani 1 1 d . . . . .
H42A H -0.291931 1.109571 0.355562 0.097 Uiso 1 1 calc R U . . .
H42B H -0.218680 1.148134 0.282632 0.097 Uiso 1 1 calc R U . . .
H42C H -0.369308 1.173448 0.286488 0.097 Uiso 1 1 calc R U . . .
C43 C -0.2367(8) 1.0480(9) 0.1394(5) 0.079(3) Uani 1 1 d . . . . .
H43A H -0.219295 1.003419 0.095583 0.119 Uiso 1 1 calc R U . . .
H43B H -0.324393 1.116593 0.141485 0.119 Uiso 1 1 calc R U . . .
H43C H -0.172389 1.084710 0.138816 0.119 Uiso 1 1 calc R U . . .
C44 C -0.1756(10) 0.7493(11) 0.1406(6) 0.114(5) Uani 1 1 d . . . . .
H44A H -0.176998 0.806233 0.096774 0.171 Uiso 1 1 calc R U . . .
H44B H -0.090333 0.677046 0.140326 0.171 Uiso 1 1 calc R U . . .
H44C H -0.243746 0.717045 0.142133 0.171 Uiso 1 1 calc R U . . .
Sc1 Sc 0.26769(14) 0.67483(13) 0.18096(8) 0.0400(4) Uani 1 1 d . . . . .
Sc2 Sc 0.18589(13) 0.95712(12) 0.23086(8) 0.0376(4) Uani 1 1 d . . . . .
Sc3 Sc 0.23753(13) 0.71094(13) 0.34304(7) 0.0358(4) Uani 1 1 d . . . . .
Sc4 Sc -0.01605(14) 0.83532(13) 0.25594(8) 0.0425(4) Uani 1 1 d . . . . .
H1A H 0.056(6) 0.828(6) 0.147(4) 0.050 Uiso 1 1 d D U . . .
H1B H 0.130(7) 0.915(6) 0.117(3) 0.050 Uiso 1 1 d D U . . .
H2A H 0.103(6) 0.977(5) 0.333(4) 0.050 Uiso 1 1 d D U . . .
H2B H -0.007(5) 0.916(6) 0.358(3) 0.050 Uiso 1 1 d D U . . .
H3A H 0.413(6) 0.766(7) 0.207(3) 0.050 Uiso 1 1 d D U . . .
H3B H 0.395(6) 0.784(6) 0.278(3) 0.050 Uiso 1 1 d D U . . .
H4A H 0.212(5) 0.561(5) 0.260(4) 0.050 Uiso 1 1 d D U . . .
H4B H 0.118(7) 0.586(6) 0.319(3) 0.050 Uiso 1 1 d D 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
















































































































































































































C1 Sc4 2.217(8) . ?
C1 Sc2 2.230(7) . ?
C1 Sc1 2.293(7) . ?
C1 H1A 0.99(4) . ?
C1 H1B 0.94(4) . ?
C2 Sc2 2.210(8) . ?
C2 Sc4 2.250(8) . ?
C2 Sc3 2.301(7) . ?
C2 H2A 0.97(4) . ?
C2 H2B 0.97(4) . ?
C3 Sc3 2.217(8) . ?
C3 Sc1 2.230(7) . ?
C3 Sc2 2.303(7) . ?
C3 H3A 0.95(4) . ?
C3 H3B 0.93(4) . ?
C4 Sc1 2.246(8) . ?
C4 Sc3 2.255(7) . ?
C4 Sc4 2.265(7) . ?
C4 H4A 0.96(4) . ?
C4 H4B 0.99(4) . ?
C5' C9' 1.381(15) . ?
C5' C6' 1.454(16) . ?
C5' C10' 1.492(15) . ?
C5' Sc1 2.475(18) . ?
C6' C7' 1.437(15) . ?
C6' C14' 1.531(15) . ?
C6' Sc1 2.442(18) . ?
C7' C8' 1.414(14) . ?
C7' C13' 1.507(15) . ?
C7' Sc1 2.44(2) . ?
C8' C9' 1.339(14) . ?
C8' C12' 1.580(13) . ?
C8' Sc1 2.448(8) . ?
C9' C11' 1.553(15) . ?
C9' Sc1 2.47(2) . ?
C10' H10A 0.9800 . ?
C10' H10B 0.9800 . ?
C10' H10C 0.9800 . ?
C11' H11A 0.9800 . ?
C11' H11B 0.9800 . ?
C11' H11C 0.9800 . ?
C12' H12A 0.9800 . ?
C12' H12B 0.9800 . ?
C12' H12C 0.9800 . ?
C13' H13A 0.9800 . ?
C13' H13B 0.9800 . ?
C13' H13C 0.9800 . ?
C14' H14A 0.9800 . ?
C14' H14B 0.9800 . ?
C14' H14C 0.9800 . ?
C5 C9 1.389(16) . ?
C5 C6 1.441(18) . ?
C5 C10 1.477(16) . ?
C5 Sc1 2.47(2) . ?
C6 C7 1.428(17) . ?
C6 C14 1.541(17) . ?
C6 Sc1 2.53(2) . ?
C7 C8 1.362(15) . ?
C7 C13 1.512(17) . ?
C7 Sc1 2.50(3) . ?
C8 C9 1.385(15) . ?
C8 C12 1.598(15) . ?
C8 Sc1 2.448(8) . ?
C9 C11 1.550(17) . ?
C9 Sc1 2.42(3) . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 C19 1.375(18) . ?
C15 C16 1.42(2) . ?
C15 C20 1.540(19) . ?
C15 Sc2 2.50(3) . ?
C16 C17 1.415(19) . ?
C16 C21 1.509(18) . ?
C16 Sc2 2.43(3) . ?
C17 C18 1.406(17) . ?
C17 C22 1.499(18) . ?
C17 Sc2 2.40(4) . ?
C18 C19 1.364(17) . ?
C18 C23 1.581(17) . ?
C18 Sc2 2.462(8) . ?
C19 C24 1.501(18) . ?
C19 Sc2 2.53(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15' C19' 1.386(14) . ?
C15' C16' 1.429(15) . ?
C15' C20' 1.516(14) . ?
C15' Sc2 2.482(13) . ?
C16' C17' 1.398(14) . ?
C16' C21' 1.511(13) . ?
C16' Sc2 2.512(14) . ?
C17' C18' 1.346(12) . ?
C17' C22' 1.492(13) . ?
C17' Sc2 2.517(18) . ?
C18' C19' 1.447(13) . ?
C18' C23' 1.552(12) . ?
C18' Sc2 2.462(8) . ?
C19' C24' 1.508(13) . ?
C19' Sc2 2.466(16) . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25 C26 1.399(11) . ?
C25 C29 1.410(11) . ?
C25 C30 1.538(11) . ?
C25 Sc3 2.466(7) . ?
C26 C27 1.396(11) . ?
C26 C31 1.525(12) . ?
C26 Sc3 2.470(8) . ?
C27 C28 1.405(11) . ?
C27 C32 1.509(11) . ?
C27 Sc3 2.486(7) . ?
C28 C29 1.409(11) . ?
C28 C33 1.507(11) . ?
C28 Sc3 2.458(7) . ?
C29 C34 1.511(11) . ?
C29 Sc3 2.469(7) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.393(12) . ?
C35 C39 1.392(13) . ?
C35 C40 1.532(12) . ?
C35 Sc4 2.487(8) . ?
C36 C37 1.417(11) . ?
C36 C41 1.517(12) . ?
C36 Sc4 2.469(8) . ?
C37 C38 1.405(11) . ?
C37 C42 1.519(10) . ?
C37 Sc4 2.465(7) . ?
C38 C39 1.420(12) . ?
C38 C43 1.520(12) . ?
C38 Sc4 2.484(7) . ?
C39 C44 1.487(12) . ?
C39 Sc4 2.488(8) . ?
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 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Sc1 H1A 2.44(7) . ?
Sc1 H3A 2.42(7) . ?
Sc1 H4A 2.04(7) . ?
Sc2 H2A 2.00(7) . ?
Sc3 Sc4 3.227(2) . ?
Sc3 H3B 2.38(7) . ?
Sc4 H1A 2.09(7) . ?
Sc4 H2B 2.28(7) . ?



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















































































































































































































































































































































































































































































































































































































































































































Sc4 C1 Sc2 88.1(3) . . ?
Sc4 C1 Sc1 89.8(3) . . ?
Sc2 C1 Sc1 90.5(3) . . ?
Sc4 C1 H1A 70(4) . . ?
Sc2 C1 H1A 158(4) . . ?
Sc1 C1 H1A 86(4) . . ?
Sc4 C1 H1B 160(4) . . ?
Sc2 C1 H1B 94(4) . . ?
Sc1 C1 H1B 111(4) . . ?
H1A C1 H1B 108(6) . . ?
Sc2 C2 Sc4 87.7(3) . . ?
Sc2 C2 Sc3 90.3(3) . . ?
Sc4 C2 Sc3 90.3(3) . . ?
Sc2 C2 H2A 65(4) . . ?
Sc4 C2 H2A 145(4) . . ?
Sc3 C2 H2A 110(4) . . ?
Sc2 C2 H2B 155(4) . . ?
Sc4 C2 H2B 79(4) . . ?
Sc3 C2 H2B 111(4) . . ?
H2A C2 H2B 116(6) . . ?
Sc3 C3 Sc1 87.7(3) . . ?
Sc3 C3 Sc2 90.1(3) . . ?
Sc1 C3 Sc2 90.3(3) . . ?
Sc3 C3 H3A 170(4) . . ?
Sc1 C3 H3A 90(4) . . ?
Sc2 C3 H3A 99(4) . . ?
Sc3 C3 H3B 89(4) . . ?
Sc1 C3 H3B 172(5) . . ?
Sc2 C3 H3B 97(4) . . ?
H3A C3 H3B 93(6) . . ?
Sc1 C4 Sc3 86.4(3) . . ?
Sc1 C4 Sc4 89.8(3) . . ?
Sc3 C4 Sc4 91.1(3) . . ?
Sc1 C4 H4A 65(4) . . ?
Sc3 C4 H4A 100(4) . . ?
Sc4 C4 H4A 152(4) . . ?
Sc1 C4 H4B 155(4) . . ?
Sc3 C4 H4B 90(4) . . ?
Sc4 C4 H4B 115(4) . . ?
H4A C4 H4B 91(5) . . ?
C9' C5' C6' 107.0(11) . . ?
C9' C5' C10' 129.6(14) . . ?
C6' C5' C10' 123.3(13) . . ?
C9' C5' Sc1 73.6(11) . . ?
C6' C5' Sc1 71.6(9) . . ?
C10' C5' Sc1 123.4(11) . . ?
C7' C6' C5' 106.1(11) . . ?
C7' C6' C14' 125.7(13) . . ?
C5' C6' C14' 128.0(13) . . ?
C7' C6' Sc1 73.0(11) . . ?
C5' C6' Sc1 74.0(9) . . ?
C14' C6' Sc1 121.5(11) . . ?
C8' C7' C6' 106.2(11) . . ?
C8' C7' C13' 128.7(12) . . ?
C6' C7' C13' 125.1(12) . . ?
C8' C7' Sc1 73.4(9) . . ?
C6' C7' Sc1 72.8(11) . . ?
C13' C7' Sc1 117.2(13) . . ?
C9' C8' C7' 110.2(10) . . ?
C9' C8' C12' 127.2(11) . . ?
C7' C8' C12' 122.7(10) . . ?
C9' C8' Sc1 75.1(11) . . ?
C7' C8' Sc1 73.0(10) . . ?
C12' C8' Sc1 118.3(7) . . ?
C8' C9' C5' 110.5(11) . . ?
C8' C9' C11' 124.0(12) . . ?
C5' C9' C11' 125.3(12) . . ?
C8' C9' Sc1 73.3(9) . . ?
C5' C9' Sc1 74.0(11) . . ?
C11' C9' Sc1 122.5(14) . . ?
C5' C10' H10A 109.5 . . ?
C5' C10' H10B 109.5 . . ?
H10A C10' H10B 109.5 . . ?
C5' C10' H10C 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C9' C11' H11A 109.5 . . ?
C9' C11' H11B 109.5 . . ?
H11A C11' H11B 109.5 . . ?
C9' C11' H11C 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
C8' C12' H12A 109.5 . . ?
C8' C12' H12B 109.5 . . ?
H12A C12' H12B 109.5 . . ?
C8' C12' H12C 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
C7' C13' H13A 109.5 . . ?
C7' C13' H13B 109.5 . . ?
H13A C13' H13B 109.5 . . ?
C7' C13' H13C 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C6' C14' H14A 109.5 . . ?
C6' C14' H14B 109.5 . . ?
H14A C14' H14B 109.5 . . ?
C6' C14' H14C 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C9 C5 C6 106.1(12) . . ?
C9 C5 C10 128.6(17) . . ?
C6 C5 C10 125.1(16) . . ?
C9 C5 Sc1 71.8(14) . . ?
C6 C5 Sc1 75.7(11) . . ?
C10 C5 Sc1 122.2(14) . . ?
C7 C6 C5 107.6(12) . . ?
C7 C6 C14 124.4(16) . . ?
C5 C6 C14 128.0(15) . . ?
C7 C6 Sc1 72.4(13) . . ?
C5 C6 Sc1 70.8(11) . . ?
C14 C6 Sc1 124.0(14) . . ?
C8 C7 C6 106.7(12) . . ?
C8 C7 C13 123.6(14) . . ?
C6 C7 C13 129.4(14) . . ?
C8 C7 Sc1 71.9(11) . . ?
C6 C7 Sc1 74.6(13) . . ?
C13 C7 Sc1 123.9(17) . . ?
C7 C8 C9 110.6(11) . . ?
C7 C8 C12 132.2(12) . . ?
C9 C8 C12 117.0(12) . . ?
C7 C8 Sc1 76.1(12) . . ?
C9 C8 Sc1 72.5(13) . . ?
C12 C8 Sc1 121.6(8) . . ?
C8 C9 C5 109.0(13) . . ?
C8 C9 C11 127.2(14) . . ?
C5 C9 C11 123.7(14) . . ?
C8 C9 Sc1 74.5(12) . . ?
C5 C9 Sc1 75.2(14) . . ?
C11 C9 Sc1 120.2(16) . . ?
C5 C10 H10D 109.5 . . ?
C5 C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C5 C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C11 H11D 109.5 . . ?
C9 C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C9 C11 H11F 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C8 C12 H12D 109.5 . . ?
C8 C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
C8 C12 H12F 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C7 C13 H13D 109.5 . . ?
C7 C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C7 C13 H13F 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C6 C14 H14D 109.5 . . ?
C6 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C6 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C19 C15 C16 109.0(15) . . ?
C19 C15 C20 122(2) . . ?
C16 C15 C20 129(2) . . ?
C19 C15 Sc2 75.3(17) . . ?
C16 C15 Sc2 70.6(15) . . ?
C20 C15 Sc2 124.1(19) . . ?
C17 C16 C15 106.6(15) . . ?
C17 C16 C21 127(2) . . ?
C15 C16 C21 126(2) . . ?
C17 C16 Sc2 72(2) . . ?
C15 C16 Sc2 76.1(15) . . ?
C21 C16 Sc2 121.4(19) . . ?
C18 C17 C16 106.3(14) . . ?
C18 C17 C22 133.9(18) . . ?
C16 C17 C22 119.7(17) . . ?
C18 C17 Sc2 75.7(15) . . ?
C16 C17 Sc2 74.3(19) . . ?
C22 C17 Sc2 117(2) . . ?
C19 C18 C17 110.1(13) . . ?
C19 C18 C23 135.4(15) . . ?
C17 C18 C23 114.6(15) . . ?
C19 C18 Sc2 77.0(16) . . ?
C17 C18 Sc2 70.7(17) . . ?
C23 C18 Sc2 118.5(11) . . ?
C18 C19 C15 107.9(15) . . ?
C18 C19 C24 120.0(18) . . ?
C15 C19 C24 132.0(18) . . ?
C18 C19 Sc2 71.3(14) . . ?
C15 C19 Sc2 73.0(17) . . ?
C24 C19 Sc2 121(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19' C15' C16' 107.6(10) . . ?
C19' C15' C20' 125.1(12) . . ?
C16' C15' C20' 127.2(12) . . ?
C19' C15' Sc2 73.1(8) . . ?
C16' C15' Sc2 74.5(7) . . ?
C20' C15' Sc2 121.3(9) . . ?
C17' C16' C15' 107.8(10) . . ?
C17' C16' C21' 128.5(11) . . ?
C15' C16' C21' 123.5(11) . . ?
C17' C16' Sc2 74.1(9) . . ?
C15' C16' Sc2 72.2(7) . . ?
C21' C16' Sc2 124.2(8) . . ?
C18' C17' C16' 108.9(10) . . ?
C18' C17' C22' 127.2(11) . . ?
C16' C17' C22' 123.8(10) . . ?
C18' C17' Sc2 72.0(8) . . ?
C16' C17' Sc2 73.6(8) . . ?
C22' C17' Sc2 122.8(11) . . ?
C17' C18' C19' 109.0(9) . . ?
C17' C18' C23' 128.1(10) . . ?
C19' C18' C23' 122.8(9) . . ?
C17' C18' Sc2 76.6(9) . . ?
C19' C18' Sc2 73.1(8) . . ?
C23' C18' Sc2 119.0(6) . . ?
C15' C19' C18' 106.7(9) . . ?
C15' C19' C24' 126.5(11) . . ?
C18' C19' C24' 126.6(11) . . ?
C15' C19' Sc2 74.4(8) . . ?
C18' C19' Sc2 72.8(7) . . ?
C24' C19' Sc2 122.8(10) . . ?
C15' C20' H20D 109.5 . . ?
C15' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C15' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C16' C21' H21D 109.5 . . ?
C16' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C16' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C17' C22' H22D 109.5 . . ?
C17' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C17' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C18' C23' H23D 109.5 . . ?
C18' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C18' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C19' C24' H24D 109.5 . . ?
C19' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C19' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26 C25 C29 108.0(7) . . ?
C26 C25 C30 125.7(9) . . ?
C29 C25 C30 126.1(8) . . ?
C26 C25 Sc3 73.7(4) . . ?
C29 C25 Sc3 73.5(4) . . ?
C30 C25 Sc3 121.7(5) . . ?
C27 C26 C25 108.9(7) . . ?
C27 C26 C31 125.9(8) . . ?
C25 C26 C31 125.2(9) . . ?
C27 C26 Sc3 74.3(4) . . ?
C25 C26 Sc3 73.4(5) . . ?
C31 C26 Sc3 120.2(6) . . ?
C26 C27 C28 107.3(7) . . ?
C26 C27 C32 125.4(8) . . ?
C28 C27 C32 127.2(8) . . ?
C26 C27 Sc3 73.0(4) . . ?
C28 C27 Sc3 72.4(4) . . ?
C32 C27 Sc3 121.9(5) . . ?
C27 C28 C29 108.7(7) . . ?
C27 C28 C33 127.2(8) . . ?
C29 C28 C33 123.9(8) . . ?
C27 C28 Sc3 74.6(4) . . ?
C29 C28 Sc3 73.8(4) . . ?
C33 C28 Sc3 121.9(5) . . ?
C28 C29 C25 107.1(7) . . ?
C28 C29 C34 126.0(9) . . ?
C25 C29 C34 126.9(8) . . ?
C28 C29 Sc3 72.9(4) . . ?
C25 C29 Sc3 73.3(4) . . ?
C34 C29 Sc3 121.7(5) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C39 109.2(8) . . ?
C36 C35 C40 124.4(10) . . ?
C39 C35 C40 126.4(10) . . ?
C36 C35 Sc4 73.0(5) . . ?
C39 C35 Sc4 73.8(5) . . ?
C40 C35 Sc4 121.6(6) . . ?
C35 C36 C37 107.9(8) . . ?
C35 C36 C41 128.0(9) . . ?
C37 C36 C41 123.8(9) . . ?
C35 C36 Sc4 74.4(5) . . ?
C37 C36 Sc4 73.1(5) . . ?
C41 C36 Sc4 122.8(6) . . ?
C38 C37 C36 107.4(7) . . ?
C38 C37 C42 125.9(8) . . ?
C36 C37 C42 126.5(8) . . ?
C38 C37 Sc4 74.3(4) . . ?
C36 C37 Sc4 73.5(5) . . ?
C42 C37 Sc4 121.2(5) . . ?
C37 C38 C39 108.1(8) . . ?
C37 C38 C43 125.5(8) . . ?
C39 C38 C43 126.5(9) . . ?
C37 C38 Sc4 72.8(4) . . ?
C39 C38 Sc4 73.5(4) . . ?
C43 C38 Sc4 119.9(5) . . ?
C35 C39 C38 107.4(8) . . ?
C35 C39 C44 126.0(10) . . ?
C38 C39 C44 126.5(10) . . ?
C35 C39 Sc4 73.7(5) . . ?
C38 C39 Sc4 73.3(4) . . ?
C44 C39 Sc4 121.0(6) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C3 Sc1 C4 92.8(3) . . ?
C3 Sc1 C1 89.6(3) . . ?
C4 Sc1 C1 89.5(3) . . ?
C3 Sc1 C9 149.1(5) . . ?
C4 Sc1 C9 105.3(5) . . ?
C1 Sc1 C9 114.9(4) . . ?
C3 Sc1 C6' 109.5(4) . . ?
C4 Sc1 C6' 153.0(4) . . ?
C1 Sc1 C6' 105.2(4) . . ?
C3 Sc1 C7' 98.2(4) . . ?
C4 Sc1 C7' 130.1(4) . . ?
C1 Sc1 C7' 138.8(4) . . ?
C6' Sc1 C7' 34.2(4) . . ?
C3 Sc1 C8 119.9(3) . . ?
C4 Sc1 C8 100.5(3) . . ?
C1 Sc1 C8 147.9(3) . . ?
C9 Sc1 C8 33.0(4) . . ?
C3 Sc1 C8' 119.9(3) . . ?
C4 Sc1 C8' 100.5(3) . . ?
C1 Sc1 C8' 147.9(3) . . ?
C6' Sc1 C8' 55.6(4) . . ?
C7' Sc1 C8' 33.6(4) . . ?
C3 Sc1 C5 131.0(5) . . ?
C4 Sc1 C5 135.5(5) . . ?
C1 Sc1 C5 97.3(4) . . ?
C9 Sc1 C5 33.0(5) . . ?
C8 Sc1 C5 54.7(4) . . ?
C3 Sc1 C9' 151.0(4) . . ?
C4 Sc1 C9' 98.0(4) . . ?
C1 Sc1 C9' 117.1(4) . . ?
C6' Sc1 C9' 55.3(5) . . ?
C7' Sc1 C9' 54.7(5) . . ?
C8' Sc1 C9' 31.6(4) . . ?
C3 Sc1 C5' 143.3(4) . . ?
C4 Sc1 C5' 123.5(4) . . ?
C1 Sc1 C5' 95.1(4) . . ?
C6' Sc1 C5' 34.4(4) . . ?
C7' Sc1 C5' 56.0(5) . . ?
C8' Sc1 C5' 54.0(4) . . ?
C9' Sc1 C5' 32.4(4) . . ?
C3 Sc1 C7 94.5(5) . . ?
C4 Sc1 C7 123.8(4) . . ?
C1 Sc1 C7 146.1(4) . . ?
C9 Sc1 C7 54.6(6) . . ?
C8 Sc1 C7 31.9(4) . . ?
C5 Sc1 C7 55.6(6) . . ?
C3 Sc1 H1A 112.2(12) . . ?
C4 Sc1 H1A 80.7(15) . . ?
C1 Sc1 H1A 23.9(11) . . ?
C9 Sc1 H1A 95.6(13) . . ?
C6' Sc1 H1A 103.6(16) . . ?
C7' Sc1 H1A 136.2(16) . . ?
C8 Sc1 H1A 127.7(12) . . ?
C8' Sc1 H1A 127.7(12) . . ?
C5 Sc1 H1A 88.0(16) . . ?
C9' Sc1 H1A 96.1(12) . . ?
C5' Sc1 H1A 81.6(15) . . ?
C7 Sc1 H1A 143.6(16) . . ?
C3 Sc1 H3A 23.2(11) . . ?
C4 Sc1 H3A 115.9(12) . . ?
C1 Sc1 H3A 92.2(16) . . ?
C9 Sc1 H3A 130.7(14) . . ?
C6' Sc1 H3A 86.6(12) . . ?
C7' Sc1 H3A 81.1(14) . . ?
C8 Sc1 H3A 110.1(15) . . ?
C8' Sc1 H3A 110.1(15) . . ?
C5 Sc1 H3A 107.8(12) . . ?
C9' Sc1 H3A 135.6(14) . . ?
C5' Sc1 H3A 120.1(12) . . ?
C7 Sc1 H3A 79.6(15) . . ?
H1A Sc1 H3A 116(2) . . ?
C3 Sc1 H4A 99.3(18) . . ?
C4 Sc1 H4A 25.3(12) . . ?
C1 Sc1 H4A 113.8(13) . . ?
C9 Sc1 H4A 88.1(16) . . ?
C6' Sc1 H4A 131.1(14) . . ?
C7' Sc1 H4A 104.8(13) . . ?
C8 Sc1 H4A 76.0(13) . . ?
C8' Sc1 H4A 76.0(13) . . ?
C5 Sc1 H4A 121.1(16) . . ?
C9' Sc1 H4A 80.6(16) . . ?
C5' Sc1 H4A 111.7(17) . . ?
C7 Sc1 H4A 98.7(13) . . ?
H1A Sc1 H4A 101(2) . . ?
H3A Sc1 H4A 119(2) . . ?
C2 Sc2 C1 92.4(3) . . ?
C2 Sc2 C3 89.8(3) . . ?
C1 Sc2 C3 89.4(3) . . ?
C2 Sc2 C17 149.8(6) . . ?
C1 Sc2 C17 114.8(5) . . ?
C3 Sc2 C17 102.7(6) . . ?
C2 Sc2 C16 134.7(6) . . ?
C1 Sc2 C16 97.6(6) . . ?
C3 Sc2 C16 134.1(6) . . ?
C17 Sc2 C16 34.1(6) . . ?
C2 Sc2 C18' 117.9(3) . . ?
C1 Sc2 C18' 148.3(3) . . ?
C3 Sc2 C18' 99.3(3) . . ?
C2 Sc2 C18 117.9(3) . . ?
C1 Sc2 C18 148.3(3) . . ?
C3 Sc2 C18 99.3(3) . . ?
C17 Sc2 C18 33.6(5) . . ?
C16 Sc2 C18 54.9(6) . . ?
C2 Sc2 C19' 100.4(4) . . ?
C1 Sc2 C19' 137.1(3) . . ?
C3 Sc2 C19' 130.9(3) . . ?
C18' Sc2 C19' 34.1(3) . . ?
C2 Sc2 C15' 115.3(4) . . ?
C1 Sc2 C15' 105.5(3) . . ?
C3 Sc2 C15' 149.6(4) . . ?
C18' Sc2 C15' 54.7(3) . . ?
C19' Sc2 C15' 32.5(3) . . ?
C2 Sc2 C15 103.0(6) . . ?
C1 Sc2 C15 114.1(5) . . ?
C3 Sc2 C15 152.3(5) . . ?
C17 Sc2 C15 55.2(8) . . ?
C16 Sc2 C15 33.3(5) . . ?
C18 Sc2 C15 53.0(5) . . ?
C2 Sc2 C16' 148.5(4) . . ?
C1 Sc2 C16' 96.0(3) . . ?
C3 Sc2 C16' 120.5(4) . . ?
C18' Sc2 C16' 53.4(3) . . ?
C19' Sc2 C16' 54.3(4) . . ?
C15' Sc2 C16' 33.3(4) . . ?
C2 Sc2 C17' 149.2(3) . . ?
C1 Sc2 C17' 117.9(3) . . ?
C3 Sc2 C17' 95.3(4) . . ?
C18' Sc2 C17' 31.4(3) . . ?
C19' Sc2 C17' 54.3(4) . . ?
C15' Sc2 C17' 54.4(4) . . ?
C16' Sc2 C17' 32.3(3) . . ?
C2 Sc2 H2A 26.1(12) . . ?
C1 Sc2 H2A 116.8(14) . . ?
C3 Sc2 H2A 98.7(19) . . ?
C17 Sc2 H2A 123.8(14) . . ?
C16 Sc2 H2A 117.4(17) . . ?
C18' Sc2 H2A 92.2(13) . . ?
C18 Sc2 H2A 92.2(13) . . ?
C19' Sc2 H2A 76.1(14) . . ?
C15' Sc2 H2A 97.9(17) . . ?
C15 Sc2 H2A 84.1(17) . . ?
C16' Sc2 H2A 129.2(15) . . ?
C17' Sc2 H2A 123.4(13) . . ?
C3 Sc3 C4 92.9(3) . . ?
C3 Sc3 C2 89.7(3) . . ?
C4 Sc3 C2 88.7(3) . . ?
C3 Sc3 C28 102.3(3) . . ?
C4 Sc3 C28 118.2(3) . . ?
C2 Sc3 C28 149.4(3) . . ?
C3 Sc3 C25 130.0(3) . . ?
C4 Sc3 C25 136.7(3) . . ?
C2 Sc3 C25 96.0(3) . . ?
C28 Sc3 C25 54.8(3) . . ?
C3 Sc3 C29 101.9(3) . . ?
C4 Sc3 C29 149.9(3) . . ?
C2 Sc3 C29 117.1(3) . . ?
C28 Sc3 C29 33.2(3) . . ?
C25 Sc3 C29 33.2(3) . . ?
C3 Sc3 C26 155.5(3) . . ?
C4 Sc3 C26 104.9(3) . . ?
C2 Sc3 C26 107.1(3) . . ?
C28 Sc3 C26 54.5(3) . . ?
C25 Sc3 C26 32.9(3) . . ?
C29 Sc3 C26 54.8(3) . . ?
C3 Sc3 C27 130.4(3) . . ?
C4 Sc3 C27 95.6(3) . . ?
C2 Sc3 C27 139.2(3) . . ?
C28 Sc3 C27 33.0(3) . . ?
C25 Sc3 C27 54.7(3) . . ?
C29 Sc3 C27 55.0(3) . . ?
C26 Sc3 C27 32.7(2) . . ?
C3 Sc3 Sc1 46.33(19) . . ?
C4 Sc3 Sc1 46.7(2) . . ?
C2 Sc3 Sc1 91.3(2) . . ?
C28 Sc3 Sc1 117.37(19) . . ?
C25 Sc3 Sc1 171.9(2) . . ?
C29 Sc3 Sc1 139.2(2) . . ?
C26 Sc3 Sc1 146.7(2) . . ?
C27 Sc3 Sc1 120.63(19) . . ?
C3 Sc3 Sc2 46.06(18) . . ?
C4 Sc3 Sc2 89.78(19) . . ?
C2 Sc3 Sc2 43.7(2) . . ?
C28 Sc3 Sc2 141.0(2) . . ?
C25 Sc3 Sc2 122.38(19) . . ?
C29 Sc3 Sc2 119.3(2) . . ?
C26 Sc3 Sc2 147.8(2) . . ?
C27 Sc3 Sc2 173.8(2) . . ?
Sc1 Sc3 Sc2 61.54(5) . . ?
C3 Sc3 Sc4 89.52(19) . . ?
C4 Sc3 Sc4 44.56(18) . . ?
C2 Sc3 Sc4 44.2(2) . . ?
C28 Sc3 Sc4 160.3(2) . . ?
C25 Sc3 Sc4 127.4(2) . . ?
C29 Sc3 Sc4 158.7(2) . . ?
C26 Sc3 Sc4 114.99(19) . . ?
C27 Sc3 Sc4 128.6(2) . . ?
Sc1 Sc3 Sc4 60.58(5) . . ?
Sc2 Sc3 Sc4 57.51(4) . . ?
C3 Sc3 H3B 22.9(11) . . ?
C4 Sc3 H3B 115.8(11) . . ?
C2 Sc3 H3B 91.6(17) . . ?
C28 Sc3 H3B 89.3(15) . . ?
C25 Sc3 H3B 107.1(12) . . ?
C29 Sc3 H3B 80.7(13) . . ?
C26 Sc3 H3B 135.5(13) . . ?
C27 Sc3 H3B 121.9(16) . . ?
Sc1 Sc3 H3B 69.1(11) . . ?
Sc2 Sc3 H3B 52.6(16) . . ?
Sc4 Sc3 H3B 106.6(14) . . ?
C1 Sc4 C2 91.7(3) . . ?
C1 Sc4 C4 90.9(3) . . ?
C2 Sc4 C4 89.7(3) . . ?
C1 Sc4 C37 119.3(3) . . ?
C2 Sc4 C37 100.0(3) . . ?
C4 Sc4 C37 147.6(3) . . ?
C1 Sc4 C36 150.4(3) . . ?
C2 Sc4 C36 103.1(3) . . ?
C4 Sc4 C36 114.4(3) . . ?
C37 Sc4 C36 33.4(3) . . ?
C1 Sc4 C38 95.9(3) . . ?
C2 Sc4 C38 126.6(3) . . ?
C4 Sc4 C38 142.7(3) . . ?
C37 Sc4 C38 33.0(3) . . ?
C36 Sc4 C38 54.7(3) . . ?
C1 Sc4 C35 135.1(3) . . ?
C2 Sc4 C35 132.4(3) . . ?
C4 Sc4 C35 96.4(3) . . ?
C37 Sc4 C35 54.6(3) . . ?
C36 Sc4 C35 32.6(3) . . ?
C38 Sc4 C35 54.2(3) . . ?
C1 Sc4 C39 103.9(3) . . ?
C2 Sc4 C39 154.7(3) . . ?
C4 Sc4 C39 109.6(3) . . ?
C37 Sc4 C39 55.0(3) . . ?
C36 Sc4 C39 54.5(3) . . ?
C38 Sc4 C39 33.2(3) . . ?
C35 Sc4 C39 32.5(3) . . ?
C1 Sc4 Sc2 46.14(19) . . ?
C2 Sc4 Sc2 45.6(2) . . ?
C4 Sc4 Sc2 92.4(2) . . ?
C37 Sc4 Sc2 116.47(19) . . ?
C36 Sc4 Sc2 140.3(2) . . ?
C38 Sc4 Sc2 118.4(2) . . ?
C35 Sc4 Sc2 171.1(2) . . ?
C39 Sc4 Sc2 144.2(3) . . ?
C1 Sc4 Sc1 46.07(18) . . ?
C2 Sc4 Sc1 89.6(2) . . ?
C4 Sc4 Sc1 44.8(2) . . ?
C37 Sc4 Sc1 163.3(2) . . ?
C36 Sc4 Sc1 156.3(2) . . ?
C38 Sc4 Sc1 131.2(2) . . ?
C35 Sc4 Sc1 126.6(2) . . ?
C39 Sc4 Sc1 115.6(2) . . ?
Sc2 Sc4 Sc1 61.59(5) . . ?
C1 Sc4 Sc3 89.43(19) . . ?
C2 Sc4 Sc3 45.47(19) . . ?
C4 Sc4 Sc3 44.30(19) . . ?
C37 Sc4 Sc3 138.0(2) . . ?
C36 Sc4 Sc3 119.2(2) . . ?
C38 Sc4 Sc3 170.8(2) . . ?
C35 Sc4 Sc3 125.4(2) . . ?
C39 Sc4 Sc3 151.7(2) . . ?
Sc2 Sc4 Sc3 60.78(5) . . ?
Sc1 Sc4 Sc3 57.42(5) . . ?
C1 Sc4 H1A 26.4(11) . . ?
C2 Sc4 H1A 118.0(12) . . ?
C4 Sc4 H1A 88.3(19) . . ?
C37 Sc4 H1A 113.2(18) . . ?
C36 Sc4 H1A 133.3(15) . . ?
C38 Sc4 H1A 82.1(17) . . ?
C35 Sc4 H1A 109.4(13) . . ?
C39 Sc4 H1A 80.0(14) . . ?
Sc2 Sc4 H1A 72.6(12) . . ?
Sc1 Sc4 H1A 50.1(18) . . ?
Sc3 Sc4 H1A 105.6(17) . . ?
C1 Sc4 H2B 115.0(13) . . ?
C2 Sc4 H2B 24.8(11) . . ?
C4 Sc4 H2B 97.3(17) . . ?
C37 Sc4 H2B 81.0(14) . . ?
C36 Sc4 H2B 78.5(12) . . ?
C38 Sc4 H2B 112.6(15) . . ?
C35 Sc4 H2B 107.9(12) . . ?
C39 Sc4 H2B 132.0(13) . . ?
Sc2 Sc4 H2B 69.0(12) . . ?
Sc1 Sc4 H2B 111.6(13) . . ?
Sc3 Sc4 H2B 58.2(15) . . ?
H1A Sc4 H2B 141.4(18) . . ?



_refine_diff_density_max         0.533

_refine_diff_density_min         -0.497

_refine_diff_density_rms         0.088




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