# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  data retrieval see:
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            CGCScCl
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 Cl2 N2 O2 Sc2 Si2, 2(C7 H8)'
_chemical_formula_sum            'C56 H78 Cl2 N2 O2 Sc2 Si2'
_chemical_formula_weight         1028.20

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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7632(13)
_cell_length_b                   12.0184(17)
_cell_length_c                   13.1920(19)
_cell_angle_alpha                84.425(6)
_cell_angle_beta                 82.784(6)
_cell_angle_gamma                83.648(6)
_cell_volume                     1365.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    356
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8814
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker SMART APEX diffractometer with a CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30961
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.44
_reflns_number_total             5024
_reflns_number_gt                3811
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0475P)²+1.4968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5024
_refine_ls_number_parameters     323
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.53169(6) 0.16340(4) 0.43940(4) 0.01840(15) Uani 1 1 d . . .
Si1 Si 0.39437(9) 0.38706(6) 0.34264(6) 0.0255(2) Uani 1 1 d . . .
Cl1 Cl 0.33200(7) 0.02163(5) 0.46509(5) 0.02540(18) Uani 1 1 d . . .
N1 N 0.4311(3) 0.24925(18) 0.31006(17) 0.0234(5) Uani 1 1 d . . .
O1 O 0.7578(2) 0.14570(17) 0.34178(15) 0.0298(5) Uani 1 1 d . C .
C1 C 0.4569(3) 0.3539(2) 0.4726(2) 0.0223(6) Uani 1 1 d . . .
C2 C 0.6151(3) 0.3350(2) 0.4938(2) 0.0237(6) Uani 1 1 d . . .
C3 C 0.6229(3) 0.2610(2) 0.5830(2) 0.0269(6) Uani 1 1 d . . .
C4 C 0.4703(3) 0.2340(2) 0.6190(2) 0.0259(6) Uani 1 1 d . . .
C5 C 0.3687(3) 0.2899(2) 0.5515(2) 0.0231(6) Uani 1 1 d . . .
C7 C 0.7492(3) 0.3887(3) 0.4329(3) 0.0358(8) Uani 1 1 d . . .
H7A H 0.8439 0.3633 0.4644 0.054 Uiso 1 1 calc R . .
H7B H 0.7295 0.4706 0.4323 0.054 Uiso 1 1 calc R . .
H7C H 0.7615 0.3670 0.3624 0.054 Uiso 1 1 calc R . .
C8 C 0.7623(4) 0.2246(3) 0.6383(3) 0.0422(8) Uani 1 1 d . . .
H8A H 0.8559 0.2419 0.5933 0.063 Uiso 1 1 calc R . .
H8B H 0.7672 0.1435 0.6574 0.063 Uiso 1 1 calc R . .
H8C H 0.7547 0.2647 0.7003 0.063 Uiso 1 1 calc R . .
C9 C 0.4233(4) 0.1684(3) 0.7188(2) 0.0437(9) Uani 1 1 d . . .
H9A H 0.5159 0.1324 0.7478 0.065 Uiso 1 1 calc R . .
H9B H 0.3583 0.1108 0.7068 0.065 Uiso 1 1 calc R . .
H9C H 0.3652 0.2193 0.7668 0.065 Uiso 1 1 calc R . .
C10 C 0.1967(3) 0.2824(2) 0.5650(2) 0.0333(7) Uani 1 1 d . . .
H10A H 0.1708 0.2242 0.6198 0.050 Uiso 1 1 calc R . .
H10B H 0.1647 0.2632 0.5008 0.050 Uiso 1 1 calc R . .
H10C H 0.1428 0.3549 0.5830 0.050 Uiso 1 1 calc R . .
C11 C 0.1872(4) 0.4471(3) 0.3450(3) 0.0419(8) Uani 1 1 d . . .
H11A H 0.1735 0.4945 0.2814 0.063 Uiso 1 1 calc R . .
H11B H 0.1591 0.4924 0.4037 0.063 Uiso 1 1 calc R . .
H11C H 0.1207 0.3858 0.3512 0.063 Uiso 1 1 calc R . .
C12 C 0.5099(4) 0.4905(3) 0.2595(3) 0.0431(8) Uani 1 1 d . . .
H12A H 0.6108 0.4531 0.2346 0.065 Uiso 1 1 calc R . .
H12B H 0.5246 0.5523 0.2994 0.065 Uiso 1 1 calc R . .
H12C H 0.4546 0.5203 0.2010 0.065 Uiso 1 1 calc R . .
C13 C 0.3955(3) 0.2143(2) 0.2193(2) 0.0272(6) Uani 1 1 d . . .
C14 C 0.2940(5) 0.2483(3) 0.0543(3) 0.0596(11) Uani 1 1 d . . .
H14 H 0.2491 0.2999 0.0045 0.072 Uiso 1 1 calc R . .
C15 C 0.3304(5) 0.2872(3) 0.1430(3) 0.0500(10) Uani 1 1 d . . .
H15 H 0.3108 0.3651 0.1523 0.060 Uiso 1 1 calc R . .
C16 C 0.3216(4) 0.1369(3) 0.0370(3) 0.0476(9) Uani 1 1 d . . .
H16 H 0.2950 0.1107 -0.0235 0.057 Uiso 1 1 calc R . .
C17 C 0.3884(4) 0.0642(3) 0.1092(2) 0.0378(8) Uani 1 1 d . . .
H17 H 0.4098 -0.0132 0.0982 0.045 Uiso 1 1 calc R . .
C18 C 0.4249(4) 0.1023(2) 0.1979(2) 0.0306(7) Uani 1 1 d . . .
H18 H 0.4719 0.0500 0.2462 0.037 Uiso 1 1 calc R . .
C19 C 0.9103(3) 0.1091(3) 0.3748(3) 0.0447(9) Uani 1 1 d . . .
H19A H 0.9219 0.1436 0.4382 0.054 Uiso 1 1 calc R A 1
H19B H 0.9229 0.0264 0.3889 0.054 Uiso 1 1 calc R A 1
C22 C 0.7828(4) 0.1761(3) 0.2315(2) 0.0430(8) Uani 1 1 d . . .
H22A H 0.7555 0.1155 0.1934 0.052 Uiso 1 1 calc R B 1
H22B H 0.7176 0.2461 0.2132 0.052 Uiso 1 1 calc R B 1
C23 C 0.0279(5) 0.6446(4) 0.1183(3) 0.0611(11) Uani 1 1 d . . .
C24 C 0.0239(5) 0.7556(4) 0.1278(3) 0.0713(13) Uani 1 1 d . . .
H24 H -0.0624 0.7928 0.1663 0.086 Uiso 1 1 calc R . .
C25 C 0.1424(6) 0.8155(5) 0.0827(3) 0.0778(14) Uani 1 1 d . . .
H25 H 0.1362 0.8939 0.0895 0.093 Uiso 1 1 calc R . .
C26 C 0.2674(6) 0.7653(5) 0.0289(3) 0.0711(13) Uani 1 1 d . . .
H26 H 0.3498 0.8078 -0.0003 0.085 Uiso 1 1 calc R . .
C27 C 0.2763(6) 0.6507(5) 0.0158(3) 0.0811(15) Uani 1 1 d . . .
H27 H 0.3635 0.6147 -0.0228 0.097 Uiso 1 1 calc R . .
C28 C 0.1528(6) 0.5893(4) 0.0611(4) 0.0730(13) Uani 1 1 d . . .
H28 H 0.1551 0.5115 0.0526 0.088 Uiso 1 1 calc R . .
C29 C -0.1017(6) 0.5787(5) 0.1693(4) 0.0867(15) Uani 1 1 d . . .
H29A H -0.0932 0.5653 0.2429 0.130 Uiso 1 1 calc R . .
H29B H -0.0950 0.5066 0.1393 0.130 Uiso 1 1 calc R . .
H29C H -0.2012 0.6214 0.1587 0.130 Uiso 1 1 calc R . .
C20 C 1.0252(9) 0.1441(8) 0.2929(7) 0.050(2) Uani 0.50 1 d P C 1
H20A H 1.0981 0.0789 0.2729 0.060 Uiso 0.50 1 calc PR C 1
H20B H 1.0845 0.2007 0.3157 0.060 Uiso 0.50 1 calc PR C 1
C21 C 0.9445(10) 0.1924(12) 0.2061(7) 0.078(3) Uani 0.50 1 d P C 1
H21A H 0.9573 0.2735 0.1928 0.093 Uiso 0.50 1 calc PR C 1
H21B H 0.9873 0.1547 0.1437 0.093 Uiso 0.50 1 calc PR C 1
C30 C 0.9983(11) 0.0643(13) 0.2829(8) 0.097(4) Uani 0.50 1 d PD C 2
H30A H 1.1035 0.0892 0.2736 0.116 Uiso 0.50 1 calc PR C 2
H30B H 1.0082 -0.0189 0.2915 0.116 Uiso 0.50 1 calc PR C 2
C31 C 0.9225(12) 0.1022(11) 0.1956(7) 0.081(4) Uani 0.50 1 d PD C 2
H31A H 0.8928 0.0377 0.1637 0.098 Uiso 0.50 1 calc PR C 2
H31B H 0.9914 0.1446 0.1442 0.098 Uiso 0.50 1 calc PR C 2


_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
Sc1 N1 2.142(2) . ?
Sc1 O1 2.2245(19) . ?
Sc1 C1 2.378(3) . ?
Sc1 C5 2.442(3) . ?
Sc1 C2 2.461(3) . ?
Sc1 Cl1 2.5454(9) . ?
Sc1 C4 2.568(3) . ?
Sc1 C3 2.573(3) . ?
Sc1 Cl1 2.6843(8) 2_656 ?
Sc1 Si1 3.0507(9) . ?
Si1 N1 1.737(2) . ?
Si1 C1 1.859(3) . ?
Si1 C11 1.876(3) . ?
Si1 C12 1.873(3) . ?
Cl1 Sc1 2.6843(8) 2_656 ?
N1 C13 1.389(4) . ?
O1 C19 1.466(4) . ?
O1 C22 1.460(4) . ?
C1 C5 1.430(4) . ?
C1 C2 1.437(4) . ?
C2 C3 1.410(4) . ?
C2 C7 1.507(4) . ?
C3 C4 1.423(4) . ?
C3 C8 1.503(4) . ?
C4 C5 1.409(4) . ?
C4 C9 1.503(4) . ?
C5 C10 1.507(4) . ?
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 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.391(4) . ?
C13 C15 1.403(4) . ?
C14 C16 1.370(5) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.370(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.445(8) . ?
C19 C30 1.467(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C22 C21 1.445(9) . ?
C22 C31 1.486(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.348(6) . ?
C23 C28 1.393(6) . ?
C23 C29 1.508(6) . ?
C24 C25 1.371(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.345(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.414(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20 C21 1.460(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C30 C31 1.414(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 O1 88.77(8) . . ?
N1 Sc1 C1 71.10(9) . . ?
O1 Sc1 C1 111.20(9) . . ?
N1 Sc1 C5 89.65(9) . . ?
O1 Sc1 C5 142.55(9) . . ?
C1 Sc1 C5 34.49(9) . . ?
N1 Sc1 C2 93.96(9) . . ?
O1 Sc1 C2 86.78(8) . . ?
C1 Sc1 C2 34.50(9) . . ?
C5 Sc1 C2 56.01(9) . . ?
N1 Sc1 Cl1 91.82(6) . . ?
O1 Sc1 Cl1 125.65(6) . . ?
C1 Sc1 Cl1 120.23(7) . . ?
C5 Sc1 Cl1 91.81(7) . . ?
C2 Sc1 Cl1 147.19(7) . . ?
N1 Sc1 C4 121.66(9) . . ?
O1 Sc1 C4 128.78(9) . . ?
C1 Sc1 C4 55.30(9) . . ?
C5 Sc1 C4 32.56(9) . . ?
C2 Sc1 C4 54.09(9) . . ?
Cl1 Sc1 C4 95.91(7) . . ?
N1 Sc1 C3 124.68(9) . . ?
O1 Sc1 C3 97.15(9) . . ?
C1 Sc1 C3 55.47(9) . . ?
C5 Sc1 C3 54.50(9) . . ?
C2 Sc1 C3 32.43(9) . . ?
Cl1 Sc1 C3 125.34(7) . . ?
C4 Sc1 C3 32.13(9) . . ?
N1 Sc1 Cl1 151.33(6) . 2_656 ?
O1 Sc1 Cl1 79.64(5) . 2_656 ?
C1 Sc1 Cl1 137.55(7) . 2_656 ?
C5 Sc1 Cl1 115.38(7) . 2_656 ?
C2 Sc1 Cl1 111.28(7) . 2_656 ?
Cl1 Sc1 Cl1 74.52(3) . 2_656 ?
C4 Sc1 Cl1 85.33(6) . 2_656 ?
C3 Sc1 Cl1 83.03(7) . 2_656 ?
N1 Sc1 Si1 33.66(6) . . ?
O1 Sc1 Si1 99.57(5) . . ?
C1 Sc1 Si1 37.53(7) . . ?
C5 Sc1 Si1 62.03(7) . . ?
C2 Sc1 Si1 63.08(7) . . ?
Cl1 Sc1 Si1 110.12(3) . . ?
C4 Sc1 Si1 90.92(6) . . ?
C3 Sc1 Si1 91.55(7) . . ?
Cl1 Sc1 Si1 174.36(3) 2_656 . ?
N1 Si1 C1 94.16(11) . . ?
N1 Si1 C11 114.88(14) . . ?
C1 Si1 C11 113.24(14) . . ?
N1 Si1 C12 115.05(14) . . ?
C1 Si1 C12 113.70(14) . . ?
C11 Si1 C12 105.90(16) . . ?
N1 Si1 Sc1 43.12(8) . . ?
C1 Si1 Sc1 51.18(8) . . ?
C11 Si1 Sc1 129.68(12) . . ?
C12 Si1 Sc1 124.33(12) . . ?
Sc1 Cl1 Sc1 105.48(3) . 2_656 ?
C13 N1 Si1 123.47(18) . . ?
C13 N1 Sc1 133.31(18) . . ?
Si1 N1 Sc1 103.22(11) . . ?
C19 O1 C22 106.6(2) . . ?
C19 O1 Sc1 127.66(18) . . ?
C22 O1 Sc1 125.60(17) . . ?
C5 C1 C2 106.8(2) . . ?
C5 C1 Si1 121.5(2) . . ?
C2 C1 Si1 124.7(2) . . ?
C5 C1 Sc1 75.23(14) . . ?
C2 C1 Sc1 75.92(14) . . ?
Si1 C1 Sc1 91.29(11) . . ?
C3 C2 C1 108.5(2) . . ?
C3 C2 C7 125.7(3) . . ?
C1 C2 C7 125.7(3) . . ?
C3 C2 Sc1 78.20(16) . . ?
C1 C2 Sc1 69.59(14) . . ?
C7 C2 Sc1 119.92(19) . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 C8 127.2(3) . . ?
C4 C3 C8 124.7(3) . . ?
C2 C3 Sc1 69.38(15) . . ?
C4 C3 Sc1 73.71(16) . . ?
C8 C3 Sc1 127.08(19) . . ?
C5 C4 C3 108.6(2) . . ?
C5 C4 C9 125.7(3) . . ?
C3 C4 C9 125.4(3) . . ?
C5 C4 Sc1 68.82(15) . . ?
C3 C4 Sc1 74.17(16) . . ?
C9 C4 Sc1 128.37(19) . . ?
C4 C5 C1 108.3(2) . . ?
C4 C5 C10 124.0(3) . . ?
C1 C5 C10 127.7(3) . . ?
C4 C5 Sc1 78.62(16) . . ?
C1 C5 Sc1 70.28(14) . . ?
C10 C5 Sc1 118.22(18) . . ?
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 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C18 121.0(3) . . ?
N1 C13 C15 123.6(3) . . ?
C18 C13 C15 115.4(3) . . ?
C16 C14 C15 121.3(3) . . ?
C16 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C13 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C13 C15 H15 119.2 . . ?
C17 C16 C14 118.4(3) . . ?
C17 C16 H16 120.8 . . ?
C14 C16 H16 120.8 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 122.6(3) . . ?
C17 C18 H18 118.7 . . ?
C13 C18 H18 118.7 . . ?
C20 C19 C30 41.7(6) . . ?
C20 C19 O1 107.6(4) . . ?
C30 C19 O1 103.2(4) . . ?
C20 C19 H19A 110.2 . . ?
C30 C19 H19A 142.8 . . ?
O1 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
C30 C19 H19B 73.5 . . ?
O1 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C21 C22 O1 107.2(4) . . ?
C21 C22 C31 46.0(6) . . ?
O1 C22 C31 104.2(4) . . ?
C21 C22 H22A 110.3 . . ?
O1 C22 H22A 110.3 . . ?
C31 C22 H22A 68.8 . . ?
C21 C22 H22B 110.3 . . ?
O1 C22 H22B 110.3 . . ?
C31 C22 H22B 143.5 . . ?
H22A C22 H22B 108.5 . . ?
C24 C23 C28 120.1(4) . . ?
C24 C23 C29 120.8(5) . . ?
C28 C23 C29 119.1(5) . . ?
C23 C24 C25 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 118.7(5) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C23 C28 C27 118.9(5) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C20 C21 107.8(6) . . ?
C19 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.5 . . ?
C22 C21 C20 107.7(6) . . ?
C22 C21 H21A 110.2 . . ?
C20 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C31 C30 C19 110.1(7) . . ?
C31 C30 H30A 109.6 . . ?
C19 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C19 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C22 106.7(7) . . ?
C30 C31 H31A 110.4 . . ?
C22 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
C22 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?

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
O1 Sc1 Si1 N1 73.00(13) . . . . ?
C1 Sc1 Si1 N1 -174.50(16) . . . . ?
C5 Sc1 Si1 N1 -141.71(14) . . . . ?
C2 Sc1 Si1 N1 154.41(14) . . . . ?
Cl1 Sc1 Si1 N1 -60.72(11) . . . . ?
C4 Sc1 Si1 N1 -157.35(13) . . . . ?
C3 Sc1 Si1 N1 170.52(13) . . . . ?
Cl1 Sc1 Si1 N1 154.4(3) 2_656 . . . ?
N1 Sc1 Si1 C1 174.50(16) . . . . ?
O1 Sc1 Si1 C1 -112.50(12) . . . . ?
C5 Sc1 Si1 C1 32.79(13) . . . . ?
C2 Sc1 Si1 C1 -31.10(13) . . . . ?
Cl1 Sc1 Si1 C1 113.78(11) . . . . ?
C4 Sc1 Si1 C1 17.14(13) . . . . ?
C3 Sc1 Si1 C1 -14.98(13) . . . . ?
Cl1 Sc1 Si1 C1 -31.1(3) 2_656 . . . ?
N1 Sc1 Si1 C11 85.04(18) . . . . ?
O1 Sc1 Si1 C11 158.05(15) . . . . ?
C1 Sc1 Si1 C11 -89.45(18) . . . . ?
C5 Sc1 Si1 C11 -56.67(16) . . . . ?
C2 Sc1 Si1 C11 -120.55(16) . . . . ?
Cl1 Sc1 Si1 C11 24.33(15) . . . . ?
C4 Sc1 Si1 C11 -72.31(16) . . . . ?
C3 Sc1 Si1 C11 -104.44(16) . . . . ?
Cl1 Sc1 Si1 C11 -120.6(3) 2_656 . . . ?
N1 Sc1 Si1 C12 -91.19(18) . . . . ?
O1 Sc1 Si1 C12 -18.19(15) . . . . ?
C1 Sc1 Si1 C12 94.31(17) . . . . ?
C5 Sc1 Si1 C12 127.10(15) . . . . ?
C2 Sc1 Si1 C12 63.22(15) . . . . ?
Cl1 Sc1 Si1 C12 -151.91(14) . . . . ?
C4 Sc1 Si1 C12 111.46(15) . . . . ?
C3 Sc1 Si1 C12 79.33(15) . . . . ?
Cl1 Sc1 Si1 C12 63.2(3) 2_656 . . . ?
N1 Sc1 Cl1 Sc1 154.43(7) . . . 2_656 ?
O1 Sc1 Cl1 Sc1 64.64(7) . . . 2_656 ?
C1 Sc1 Cl1 Sc1 -136.46(8) . . . 2_656 ?
C5 Sc1 Cl1 Sc1 -115.86(7) . . . 2_656 ?
C2 Sc1 Cl1 Sc1 -105.39(13) . . . 2_656 ?
C4 Sc1 Cl1 Sc1 -83.48(7) . . . 2_656 ?
C3 Sc1 Cl1 Sc1 -69.48(8) . . . 2_656 ?
Cl1 Sc1 Cl1 Sc1 0.0 2_656 . . 2_656 ?
Si1 Sc1 Cl1 Sc1 -176.64(3) . . . 2_656 ?
C1 Si1 N1 C13 174.9(2) . . . . ?
C11 Si1 N1 C13 56.9(3) . . . . ?
C12 Si1 N1 C13 -66.4(3) . . . . ?
Sc1 Si1 N1 C13 179.2(3) . . . . ?
C1 Si1 N1 Sc1 -4.30(12) . . . . ?
C11 Si1 N1 Sc1 -122.31(14) . . . . ?
C12 Si1 N1 Sc1 114.31(15) . . . . ?
O1 Sc1 N1 C13 71.5(3) . . . . ?
C1 Sc1 N1 C13 -175.6(3) . . . . ?
C5 Sc1 N1 C13 -146.0(3) . . . . ?
C2 Sc1 N1 C13 158.2(3) . . . . ?
Cl1 Sc1 N1 C13 -54.2(3) . . . . ?
C4 Sc1 N1 C13 -152.2(2) . . . . ?
C3 Sc1 N1 C13 169.3(2) . . . . ?
Cl1 Sc1 N1 C13 5.9(3) 2_656 . . . ?
Si1 Sc1 N1 C13 -179.1(3) . . . . ?
O1 Sc1 N1 Si1 -109.40(11) . . . . ?
C1 Sc1 N1 Si1 3.54(10) . . . . ?
C5 Sc1 N1 Si1 33.18(11) . . . . ?
C2 Sc1 N1 Si1 -22.71(12) . . . . ?
Cl1 Sc1 N1 Si1 124.97(10) . . . . ?
C4 Sc1 N1 Si1 26.89(15) . . . . ?
C3 Sc1 N1 Si1 -11.55(16) . . . . ?
Cl1 Sc1 N1 Si1 -174.92(6) 2_656 . . . ?
N1 Sc1 O1 C19 168.9(2) . . . . ?
C1 Sc1 O1 C19 99.7(2) . . . . ?
C5 Sc1 O1 C19 81.1(3) . . . . ?
C2 Sc1 O1 C19 74.9(3) . . . . ?
Cl1 Sc1 O1 C19 -99.7(2) . . . . ?
C4 Sc1 O1 C19 37.9(3) . . . . ?
C3 Sc1 O1 C19 44.1(3) . . . . ?
Cl1 Sc1 O1 C19 -37.5(2) 2_656 . . . ?
Si1 Sc1 O1 C19 136.9(2) . . . . ?
N1 Sc1 O1 C22 -6.8(2) . . . . ?
C1 Sc1 O1 C22 -75.9(2) . . . . ?
C5 Sc1 O1 C22 -94.6(3) . . . . ?
C2 Sc1 O1 C22 -100.8(2) . . . . ?
Cl1 Sc1 O1 C22 84.6(2) . . . . ?
C4 Sc1 O1 C22 -137.8(2) . . . . ?
C3 Sc1 O1 C22 -131.6(2) . . . . ?
Cl1 Sc1 O1 C22 146.9(2) 2_656 . . . ?
Si1 Sc1 O1 C22 -38.8(2) . . . . ?
N1 Si1 C1 C5 -69.6(2) . . . . ?
C11 Si1 C1 C5 49.7(3) . . . . ?
C12 Si1 C1 C5 170.6(2) . . . . ?
Sc1 Si1 C1 C5 -73.4(2) . . . . ?
N1 Si1 C1 C2 77.5(2) . . . . ?
C11 Si1 C1 C2 -163.2(2) . . . . ?
C12 Si1 C1 C2 -42.2(3) . . . . ?
Sc1 Si1 C1 C2 73.7(2) . . . . ?
N1 Si1 C1 Sc1 3.77(11) . . . . ?
C11 Si1 C1 Sc1 123.12(13) . . . . ?
C12 Si1 C1 Sc1 -115.94(14) . . . . ?
N1 Sc1 C1 C5 119.14(17) . . . . ?
O1 Sc1 C1 C5 -159.90(15) . . . . ?
C2 Sc1 C1 C5 -112.0(2) . . . . ?
Cl1 Sc1 C1 C5 38.39(17) . . . . ?
C4 Sc1 C1 C5 -36.63(16) . . . . ?
C3 Sc1 C1 C5 -75.92(17) . . . . ?
Cl1 Sc1 C1 C5 -61.95(19) 2_656 . . . ?
Si1 Sc1 C1 C5 122.4(2) . . . . ?
N1 Sc1 C1 C2 -128.82(17) . . . . ?
O1 Sc1 C1 C2 -47.86(17) . . . . ?
C5 Sc1 C1 C2 112.0(2) . . . . ?
Cl1 Sc1 C1 C2 150.42(14) . . . . ?
C4 Sc1 C1 C2 75.41(17) . . . . ?
C3 Sc1 C1 C2 36.12(16) . . . . ?
Cl1 Sc1 C1 C2 50.08(19) 2_656 . . . ?
Si1 Sc1 C1 C2 -125.6(2) . . . . ?
N1 Sc1 C1 Si1 -3.22(9) . . . . ?
O1 Sc1 C1 Si1 77.74(11) . . . . ?
C5 Sc1 C1 Si1 -122.4(2) . . . . ?
C2 Sc1 C1 Si1 125.6(2) . . . . ?
Cl1 Sc1 C1 Si1 -83.98(10) . . . . ?
C4 Sc1 C1 Si1 -158.99(15) . . . . ?
C3 Sc1 C1 Si1 161.72(15) . . . . ?
Cl1 Sc1 C1 Si1 175.69(5) 2_656 . . . ?
C5 C1 C2 C3 0.3(3) . . . . ?
Si1 C1 C2 C3 -150.8(2) . . . . ?
Sc1 C1 C2 C3 -69.21(19) . . . . ?
C5 C1 C2 C7 -177.7(3) . . . . ?
Si1 C1 C2 C7 31.2(4) . . . . ?
Sc1 C1 C2 C7 112.8(3) . . . . ?
C5 C1 C2 Sc1 69.48(17) . . . . ?
Si1 C1 C2 Sc1 -81.61(18) . . . . ?
N1 Sc1 C2 C3 162.73(16) . . . . ?
O1 Sc1 C2 C3 -108.72(16) . . . . ?
C1 Sc1 C2 C3 115.1(2) . . . . ?
C5 Sc1 C2 C3 75.83(17) . . . . ?
Cl1 Sc1 C2 C3 63.2(2) . . . . ?
C4 Sc1 C2 C3 35.90(16) . . . . ?
Cl1 Sc1 C2 C3 -31.16(17) 2_656 . . . ?
Si1 Sc1 C2 C3 148.85(17) . . . . ?
N1 Sc1 C2 C1 47.63(17) . . . . ?
O1 Sc1 C2 C1 136.18(16) . . . . ?
C5 Sc1 C2 C1 -39.27(16) . . . . ?
Cl1 Sc1 C2 C1 -51.9(2) . . . . ?
C4 Sc1 C2 C1 -79.20(17) . . . . ?
C3 Sc1 C2 C1 -115.1(2) . . . . ?
Cl1 Sc1 C2 C1 -146.25(14) 2_656 . . . ?
Si1 Sc1 C2 C1 33.75(14) . . . . ?
N1 Sc1 C2 C7 -72.7(2) . . . . ?
O1 Sc1 C2 C7 15.8(2) . . . . ?
C1 Sc1 C2 C7 -120.3(3) . . . . ?
C5 Sc1 C2 C7 -159.6(3) . . . . ?
Cl1 Sc1 C2 C7 -172.25(16) . . . . ?
C4 Sc1 C2 C7 160.5(3) . . . . ?
C3 Sc1 C2 C7 124.6(3) . . . . ?
Cl1 Sc1 C2 C7 93.4(2) 2_656 . . . ?
Si1 Sc1 C2 C7 -86.6(2) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C7 C2 C3 C4 177.3(3) . . . . ?
Sc1 C2 C3 C4 -64.18(19) . . . . ?
C1 C2 C3 C8 -174.9(3) . . . . ?
C7 C2 C3 C8 3.0(5) . . . . ?
Sc1 C2 C3 C8 121.5(3) . . . . ?
C1 C2 C3 Sc1 63.52(18) . . . . ?
C7 C2 C3 Sc1 -118.5(3) . . . . ?
N1 Sc1 C3 C2 -21.1(2) . . . . ?
O1 Sc1 C3 C2 72.36(16) . . . . ?
C1 Sc1 C3 C2 -38.50(16) . . . . ?
C5 Sc1 C3 C2 -80.93(17) . . . . ?
Cl1 Sc1 C3 C2 -143.65(14) . . . . ?
C4 Sc1 C3 C2 -116.7(2) . . . . ?
Cl1 Sc1 C3 C2 150.94(16) 2_656 . . . ?
Si1 Sc1 C3 C2 -27.48(15) . . . . ?
N1 Sc1 C3 C4 95.64(18) . . . . ?
O1 Sc1 C3 C4 -170.89(16) . . . . ?
C1 Sc1 C3 C4 78.24(17) . . . . ?
C5 Sc1 C3 C4 35.82(15) . . . . ?
C2 Sc1 C3 C4 116.7(2) . . . . ?
Cl1 Sc1 C3 C4 -26.90(18) . . . . ?
Cl1 Sc1 C3 C4 -92.31(15) 2_656 . . . ?
Si1 Sc1 C3 C4 89.26(15) . . . . ?
N1 Sc1 C3 C8 -142.8(3) . . . . ?
O1 Sc1 C3 C8 -49.3(3) . . . . ?
C1 Sc1 C3 C8 -160.2(3) . . . . ?
C5 Sc1 C3 C8 157.4(3) . . . . ?
C2 Sc1 C3 C8 -121.7(3) . . . . ?
Cl1 Sc1 C3 C8 94.7(3) . . . . ?
C4 Sc1 C3 C8 121.6(3) . . . . ?
Cl1 Sc1 C3 C8 29.3(3) 2_656 . . . ?
Si1 Sc1 C3 C8 -149.2(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C8 C3 C4 C5 175.3(3) . . . . ?
Sc1 C3 C4 C5 -60.56(19) . . . . ?
C2 C3 C4 C9 -172.5(3) . . . . ?
C8 C3 C4 C9 2.0(4) . . . . ?
Sc1 C3 C4 C9 126.2(3) . . . . ?
C2 C3 C4 Sc1 61.37(19) . . . . ?
C8 C3 C4 Sc1 -124.2(3) . . . . ?
N1 Sc1 C4 C5 11.7(2) . . . . ?
O1 Sc1 C4 C5 129.33(16) . . . . ?
C1 Sc1 C4 C5 38.88(16) . . . . ?
C2 Sc1 C4 C5 81.47(17) . . . . ?
Cl1 Sc1 C4 C5 -84.08(16) . . . . ?
C3 Sc1 C4 C5 117.7(2) . . . . ?
Cl1 Sc1 C4 C5 -157.96(16) 2_656 . . . ?
Si1 Sc1 C4 C5 26.26(16) . . . . ?
N1 Sc1 C4 C3 -105.97(17) . . . . ?
O1 Sc1 C4 C3 11.6(2) . . . . ?
C1 Sc1 C4 C3 -78.83(17) . . . . ?
C5 Sc1 C4 C3 -117.7(2) . . . . ?
C2 Sc1 C4 C3 -36.24(16) . . . . ?
Cl1 Sc1 C4 C3 158.22(15) . . . . ?
Cl1 Sc1 C4 C3 84.33(15) 2_656 . . . ?
Si1 Sc1 C4 C3 -91.45(15) . . . . ?
N1 Sc1 C4 C9 131.2(3) . . . . ?
O1 Sc1 C4 C9 -111.2(3) . . . . ?
C1 Sc1 C4 C9 158.3(3) . . . . ?
C5 Sc1 C4 C9 119.4(3) . . . . ?
C2 Sc1 C4 C9 -159.1(3) . . . . ?
Cl1 Sc1 C4 C9 35.3(3) . . . . ?
C3 Sc1 C4 C9 -122.9(3) . . . . ?
Cl1 Sc1 C4 C9 -38.5(3) 2_656 . . . ?
Si1 Sc1 C4 C9 145.7(3) . . . . ?
C3 C4 C5 C1 -0.6(3) . . . . ?
C9 C4 C5 C1 172.6(3) . . . . ?
Sc1 C4 C5 C1 -64.61(18) . . . . ?
C3 C4 C5 C10 -179.5(2) . . . . ?
C9 C4 C5 C10 -6.3(4) . . . . ?
Sc1 C4 C5 C10 116.5(3) . . . . ?
C3 C4 C5 Sc1 63.97(19) . . . . ?
C9 C4 C5 Sc1 -122.8(3) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
Si1 C1 C5 C4 152.45(19) . . . . ?
Sc1 C1 C5 C4 70.19(19) . . . . ?
C2 C1 C5 C10 179.1(3) . . . . ?
Si1 C1 C5 C10 -28.7(4) . . . . ?
Sc1 C1 C5 C10 -111.0(3) . . . . ?
C2 C1 C5 Sc1 -69.95(17) . . . . ?
Si1 C1 C5 Sc1 82.26(17) . . . . ?
N1 Sc1 C5 C4 -170.03(17) . . . . ?
O1 Sc1 C5 C4 -82.5(2) . . . . ?
C1 Sc1 C5 C4 -114.3(2) . . . . ?
C2 Sc1 C5 C4 -75.02(17) . . . . ?
Cl1 Sc1 C5 C4 98.16(16) . . . . ?
C3 Sc1 C5 C4 -35.33(16) . . . . ?
Cl1 Sc1 C5 C4 24.45(18) 2_656 . . . ?
Si1 Sc1 C5 C4 -149.94(18) . . . . ?
N1 Sc1 C5 C1 -55.72(16) . . . . ?
O1 Sc1 C5 C1 31.8(2) . . . . ?
C2 Sc1 C5 C1 39.29(15) . . . . ?
Cl1 Sc1 C5 C1 -147.53(15) . . . . ?
C4 Sc1 C5 C1 114.3(2) . . . . ?
C3 Sc1 C5 C1 78.97(17) . . . . ?
Cl1 Sc1 C5 C1 138.76(14) 2_656 . . . ?
Si1 Sc1 C5 C1 -35.63(14) . . . . ?
N1 Sc1 C5 C10 67.3(2) . . . . ?
O1 Sc1 C5 C10 154.87(18) . . . . ?
C1 Sc1 C5 C10 123.1(3) . . . . ?
C2 Sc1 C5 C10 162.4(2) . . . . ?
Cl1 Sc1 C5 C10 -24.5(2) . . . . ?
C4 Sc1 C5 C10 -122.6(3) . . . . ?
C3 Sc1 C5 C10 -158.0(2) . . . . ?
Cl1 Sc1 C5 C10 -98.2(2) 2_656 . . . ?
Si1 Sc1 C5 C10 87.4(2) . . . . ?
Si1 N1 C13 C18 -178.8(2) . . . . ?
Sc1 N1 C13 C18 0.2(4) . . . . ?
Si1 N1 C13 C15 1.9(4) . . . . ?
Sc1 N1 C13 C15 -179.1(3) . . . . ?
C16 C14 C15 C13 -0.6(7) . . . . ?
N1 C13 C15 C14 -178.7(3) . . . . ?
C18 C13 C15 C14 1.9(5) . . . . ?
C15 C14 C16 C17 -0.9(6) . . . . ?
C14 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
N1 C13 C18 C17 178.8(3) . . . . ?
C15 C13 C18 C17 -1.9(5) . . . . ?
C22 O1 C19 C20 14.3(6) . . . . ?
Sc1 O1 C19 C20 -162.0(5) . . . . ?
C22 O1 C19 C30 -28.8(7) . . . . ?
Sc1 O1 C19 C30 154.8(7) . . . . ?
C19 O1 C22 C21 -17.8(7) . . . . ?
Sc1 O1 C22 C21 158.6(6) . . . . ?
C19 O1 C22 C31 29.9(7) . . . . ?
Sc1 O1 C22 C31 -153.6(6) . . . . ?
C28 C23 C24 C25 -0.7(7) . . . . ?
C29 C23 C24 C25 179.1(4) . . . . ?
C23 C24 C25 C26 -1.0(7) . . . . ?
C24 C25 C26 C27 1.8(7) . . . . ?
C25 C26 C27 C28 -0.8(7) . . . . ?
C24 C23 C28 C27 1.6(6) . . . . ?
C29 C23 C28 C27 -178.2(4) . . . . ?
C26 C27 C28 C23 -0.9(6) . . . . ?
C30 C19 C20 C21 84.8(11) . . . . ?
O1 C19 C20 C21 -5.4(10) . . . . ?
O1 C22 C21 C20 14.7(11) . . . . ?
C31 C22 C21 C20 -78.7(10) . . . . ?
C19 C20 C21 C22 -5.8(13) . . . . ?
C20 C19 C30 C31 -84.9(14) . . . . ?
O1 C19 C30 C31 16.9(13) . . . . ?
C19 C30 C31 C22 1.3(16) . . . . ?
C21 C22 C31 C30 81.3(12) . . . . ?
O1 C22 C31 C30 -19.1(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.44
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.063
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 981558'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ScBorylLiCl
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H86 B Cl Li N3 O3 Sc Si'
_chemical_formula_weight         999.55

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   13.004(3)
_cell_length_b                   23.237(5)
_cell_length_c                   19.598(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.167(5)
_cell_angle_gamma                90.00
_cell_volume                     5829(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    256
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2156
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9327
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker SMART APEX diffractometer with a CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31055
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10257
_reflns_number_gt                5822
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0766P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10257
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.57527(5) 0.88486(3) 0.18889(3) 0.02724(18) Uani 1 1 d . . .
Si1 Si 0.77885(8) 0.95003(4) 0.19476(5) 0.0348(3) Uani 1 1 d . . .
Cl1 Cl 0.43279(7) 0.92650(4) 0.24071(5) 0.0432(3) Uani 1 1 d . . .
Li1 Li 0.3841(5) 1.0170(3) 0.2827(4) 0.0517(18) Uani 1 1 d . . .
N1 N 0.7133(2) 0.91597(12) 0.25269(14) 0.0305(7) Uani 1 1 d . . .
N2 N 0.61212(19) 0.72701(11) 0.20501(13) 0.0253(6) Uani 1 1 d . . .
N3 N 0.4576(2) 0.75238(11) 0.23258(13) 0.0286(7) Uani 1 1 d . . .
O1 O 0.4930(2) 1.05084(12) 0.34929(14) 0.0586(8) Uani 1 1 d . . .
O2 O 0.3325(2) 1.07787(11) 0.21880(14) 0.0557(8) Uani 1 1 d . . .
O3 O 0.2675(2) 1.00223(12) 0.32755(17) 0.0686(9) Uani 1 1 d . . .
B1 B 0.5476(3) 0.77874(17) 0.20777(19) 0.0273(9) Uani 1 1 d . . .
C1 C 0.6751(3) 0.93872(15) 0.11763(17) 0.0331(9) Uani 1 1 d . . .
C2 C 0.5752(3) 0.96731(15) 0.10875(18) 0.0340(9) Uani 1 1 d . . .
C3 C 0.4985(3) 0.93114(16) 0.07196(17) 0.0345(9) Uani 1 1 d . . .
C4 C 0.5473(3) 0.87888(15) 0.05657(17) 0.0346(9) Uani 1 1 d . . .
C5 C 0.6550(3) 0.88398(15) 0.08329(17) 0.0315(8) Uani 1 1 d . . .
C6 C 0.5540(3) 1.02686(15) 0.1332(2) 0.0484(10) Uani 1 1 d . . .
H6A H 0.5878 1.0553 0.1076 0.073 Uiso 1 1 d R . .
H6B H 0.5820 1.0302 0.1829 0.073 Uiso 1 1 d R . .
H6C H 0.4785 1.0338 0.1252 0.073 Uiso 1 1 d R . .
C7 C 0.3849(3) 0.94626(18) 0.0481(2) 0.0498(11) Uani 1 1 d . . .
H7A H 0.3512 0.9520 0.0885 0.075 Uiso 1 1 d R . .
H7B H 0.3499 0.9149 0.0196 0.075 Uiso 1 1 d R . .
H7C H 0.3798 0.9817 0.0206 0.075 Uiso 1 1 d R . .
C8 C 0.4946(3) 0.82975(17) 0.01409(19) 0.0454(10) Uani 1 1 d . . .
H8A H 0.5196 0.8279 -0.0302 0.068 Uiso 1 1 d R . .
H8B H 0.4189 0.8358 0.0054 0.068 Uiso 1 1 d R . .
H8C H 0.5111 0.7936 0.0394 0.068 Uiso 1 1 d R . .
C9 C 0.7364(3) 0.83950(16) 0.07500(18) 0.0399(9) Uani 1 1 d . . .
H9A H 0.7621 0.8213 0.1199 0.060 Uiso 1 1 d R . .
H9B H 0.7947 0.8581 0.0580 0.060 Uiso 1 1 d R . .
H9C H 0.7053 0.8102 0.0417 0.060 Uiso 1 1 d R . .
C10 C 0.8084(3) 1.02836(16) 0.2127(2) 0.0510(11) Uani 1 1 d . . .
H10A H 0.7582 1.0443 0.2395 0.076 Uiso 1 1 d R . .
H10B H 0.8029 1.0492 0.1687 0.076 Uiso 1 1 d R . .
H10C H 0.8793 1.0324 0.2391 0.076 Uiso 1 1 d R . .
C11 C 0.9074(3) 0.91535(19) 0.1894(2) 0.0509(11) Uani 1 1 d . . .
H11A H 0.9566 0.9222 0.2326 0.076 Uiso 1 1 d R . .
H11B H 0.9355 0.9319 0.1505 0.076 Uiso 1 1 d R . .
H11C H 0.8974 0.8738 0.1822 0.076 Uiso 1 1 d R . .
C12 C 0.7483(3) 0.91139(14) 0.32375(18) 0.0313(8) Uani 1 1 d . . .
C13 C 0.6944(3) 0.87766(16) 0.36569(18) 0.0371(9) Uani 1 1 d . . .
H13 H 0.6308 0.8596 0.3454 0.045 Uiso 1 1 d R . .
C14 C 0.7315(3) 0.87032(17) 0.4352(2) 0.0468(10) Uani 1 1 d . . .
H14 H 0.6943 0.8462 0.4616 0.056 Uiso 1 1 d R . .
C15 C 0.8219(3) 0.89727(17) 0.4676(2) 0.0480(11) Uani 1 1 d . . .
H15 H 0.8471 0.8919 0.5157 0.058 Uiso 1 1 d R . .
C16 C 0.8747(3) 0.93209(17) 0.4284(2) 0.0455(10) Uani 1 1 d . . .
H16 H 0.9366 0.9513 0.4499 0.055 Uiso 1 1 d R . .
C17 C 0.8391(3) 0.93942(16) 0.35858(19) 0.0382(9) Uani 1 1 d . . .
H17 H 0.8766 0.9640 0.3330 0.046 Uiso 1 1 d R . .
C18 C 0.7120(2) 0.72019(14) 0.18341(17) 0.0279(8) Uani 1 1 d . . .
C19 C 0.7164(3) 0.69659(14) 0.11827(17) 0.0308(8) Uani 1 1 d . . .
C20 C 0.8137(3) 0.69336(16) 0.09787(19) 0.0405(10) Uani 1 1 d . . .
H20 H 0.8183 0.6778 0.0537 0.049 Uiso 1 1 d R . .
C21 C 0.9029(3) 0.71209(16) 0.1401(2) 0.0440(10) Uani 1 1 d . . .
H21 H 0.9678 0.7111 0.1242 0.053 Uiso 1 1 d R . .
C22 C 0.8986(3) 0.73233(16) 0.2055(2) 0.0404(9) Uani 1 1 d . . .
H22 H 0.9612 0.7437 0.2351 0.048 Uiso 1 1 d R . .
C23 C 0.8043(3) 0.73642(14) 0.22877(18) 0.0307(8) Uani 1 1 d . . .
C24 C 0.7998(3) 0.75604(17) 0.30221(18) 0.0409(10) Uani 1 1 d . . .
H24 H 0.7386 0.7825 0.2998 0.049 Uiso 1 1 d R . .
C25 C 0.8974(3) 0.78936(18) 0.3362(2) 0.0534(11) Uani 1 1 d . . .
H25A H 0.9578 0.7634 0.3435 0.080 Uiso 1 1 d R . .
H25B H 0.8865 0.8048 0.3809 0.080 Uiso 1 1 d R . .
H25C H 0.9102 0.8211 0.3059 0.080 Uiso 1 1 d R . .
C26 C 0.7822(4) 0.7053(2) 0.3480(2) 0.0724(15) Uani 1 1 d . . .
H26A H 0.7159 0.6865 0.3289 0.109 Uiso 1 1 d R . .
H26B H 0.7798 0.7191 0.3950 0.109 Uiso 1 1 d R . .
H26C H 0.8395 0.6777 0.3497 0.109 Uiso 1 1 d R . .
C27 C 0.6197(3) 0.67292(16) 0.07103(17) 0.0367(9) Uani 1 1 d . . .
H27 H 0.5565 0.6905 0.0852 0.044 Uiso 1 1 d R . .
C28 C 0.6165(3) 0.68571(17) -0.00565(18) 0.0476(10) Uani 1 1 d . . .
H28A H 0.6302 0.7267 -0.0116 0.071 Uiso 1 1 d R . .
H28B H 0.5473 0.6759 -0.0318 0.071 Uiso 1 1 d R . .
H28C H 0.6698 0.6628 -0.0228 0.071 Uiso 1 1 d R . .
C29 C 0.6140(3) 0.60795(17) 0.0801(2) 0.0503(11) Uani 1 1 d . . .
H29A H 0.5508 0.5931 0.0506 0.075 Uiso 1 1 d R . .
H29B H 0.6117 0.5990 0.1287 0.075 Uiso 1 1 d R . .
H29C H 0.6757 0.5899 0.0669 0.075 Uiso 1 1 d R . .
C30 C 0.5641(3) 0.67799(15) 0.22642(18) 0.0357(9) Uani 1 1 d . . .
H30 H 0.5917 0.6400 0.2287 0.043 Uiso 1 1 d R . .
C31 C 0.4731(3) 0.69350(15) 0.24316(18) 0.0371(9) Uani 1 1 d . . .
H31 H 0.4258 0.6682 0.2598 0.045 Uiso 1 1 d R . .
C32 C 0.3625(3) 0.77553(14) 0.24927(19) 0.0321(9) Uani 1 1 d . . .
C33 C 0.3548(3) 0.78061(16) 0.3193(2) 0.0409(10) Uani 1 1 d . . .
C34 C 0.2565(4) 0.79629(18) 0.3340(3) 0.0587(13) Uani 1 1 d . . .
H34 H 0.2479 0.7997 0.3810 0.070 Uiso 1 1 d R . .
C35 C 0.1734(3) 0.80667(19) 0.2828(3) 0.0642(14) Uani 1 1 d . . .
H35 H 0.1077 0.8164 0.2946 0.077 Uiso 1 1 d R . .
C36 C 0.1833(3) 0.80331(17) 0.2147(3) 0.0561(12) Uani 1 1 d . . .
H36 H 0.1252 0.8118 0.1794 0.067 Uiso 1 1 d R . .
C37 C 0.2775(3) 0.78767(15) 0.1968(2) 0.0395(9) Uani 1 1 d . . .
C38 C 0.2879(3) 0.7824(2) 0.1212(2) 0.0567(12) Uani 1 1 d . . .
H38 H 0.3593 0.7964 0.1170 0.068 Uiso 1 1 d R . .
C39 C 0.2091(4) 0.8190(2) 0.0724(3) 0.0875(17) Uani 1 1 d . . .
H39A H 0.2266 0.8183 0.0258 0.131 Uiso 1 1 d R . .
H39B H 0.2115 0.8587 0.0894 0.131 Uiso 1 1 d R . .
H39C H 0.1387 0.8034 0.0708 0.131 Uiso 1 1 d R . .
C40 C 0.2798(4) 0.7203(2) 0.0973(3) 0.0947(18) Uani 1 1 d . . .
H40A H 0.3349 0.6976 0.1258 0.142 Uiso 1 1 d R . .
H40B H 0.2881 0.7182 0.0487 0.142 Uiso 1 1 d R . .
H40C H 0.2113 0.7049 0.1022 0.142 Uiso 1 1 d R . .
C41 C 0.4470(3) 0.77169(18) 0.3773(2) 0.0525(11) Uani 1 1 d . . .
H41 H 0.5111 0.7676 0.3561 0.063 Uiso 1 1 d R . .
C42 C 0.4627(4) 0.8232(2) 0.4260(2) 0.0889(19) Uani 1 1 d . . .
H42A H 0.4736 0.8579 0.3997 0.133 Uiso 1 1 d R . .
H42B H 0.5240 0.8166 0.4621 0.133 Uiso 1 1 d R . .
H42C H 0.4007 0.8282 0.4475 0.133 Uiso 1 1 d R . .
C43 C 0.4351(4) 0.7166(2) 0.4184(2) 0.0879(18) Uani 1 1 d . . .
H43A H 0.3724 0.7194 0.4395 0.132 Uiso 1 1 d R . .
H43B H 0.4966 0.7117 0.4548 0.132 Uiso 1 1 d R . .
H43C H 0.4287 0.6834 0.3871 0.132 Uiso 1 1 d R . .
C44 C 0.4790(4) 1.07206(19) 0.4165(2) 0.0655(13) Uani 1 1 d . . .
H44A H 0.4171 1.0539 0.4306 0.079 Uiso 1 1 d R . .
H44B H 0.4687 1.1143 0.4150 0.079 Uiso 1 1 d R . .
C45 C 0.5770(4) 1.0567(2) 0.4671(2) 0.0695(14) Uani 1 1 d . . .
H45A H 0.6229 1.0906 0.4781 0.083 Uiso 1 1 d R . .
H45B H 0.5598 1.0409 0.5107 0.083 Uiso 1 1 d R . .
C46 C 0.6278(4) 1.0119(2) 0.4290(2) 0.0679(13) Uani 1 1 d . . .
H46A H 0.7045 1.0112 0.4448 0.082 Uiso 1 1 d R . .
H46B H 0.5990 0.9732 0.4348 0.082 Uiso 1 1 d R . .
C47 C 0.6003(3) 1.0319(2) 0.3556(2) 0.0593(12) Uani 1 1 d . . .
H47A H 0.6461 1.0640 0.3465 0.071 Uiso 1 1 d R . .
H47B H 0.6064 1.0001 0.3229 0.071 Uiso 1 1 d R . .
C48 C 0.2602(4) 1.0712(2) 0.1551(2) 0.0655(13) Uani 1 1 d . . .
H48A H 0.1886 1.0814 0.1615 0.079 Uiso 1 1 d R . .
H48B H 0.2601 1.0310 0.1385 0.079 Uiso 1 1 d R . .
C49 C 0.2970(4) 1.1115(2) 0.1038(2) 0.0724(14) Uani 1 1 d . . .
H49A H 0.2377 1.1330 0.0768 0.087 Uiso 1 1 d R . .
H49B H 0.3335 1.0902 0.0714 0.087 Uiso 1 1 d R . .
C50 C 0.3711(4) 1.1518(2) 0.1492(3) 0.0851(17) Uani 1 1 d . . .
H50A H 0.4431 1.1472 0.1399 0.102 Uiso 1 1 d R . .
H50B H 0.3493 1.1923 0.1401 0.102 Uiso 1 1 d R . .
C51 C 0.3668(4) 1.13630(19) 0.2208(3) 0.0745(15) Uani 1 1 d . . .
H51A H 0.4366 1.1401 0.2502 0.089 Uiso 1 1 d R . .
H51B H 0.3171 1.1615 0.2396 0.089 Uiso 1 1 d R . .
C52 C 0.1914(4) 1.0435(2) 0.3396(3) 0.107(2) Uani 1 1 d . . .
H52A H 0.1688 1.0670 0.2975 0.128 Uiso 1 1 d R . .
H52B H 0.2212 1.0694 0.3781 0.128 Uiso 1 1 d R . .
C53 C 0.1040(4) 1.0122(2) 0.3570(3) 0.0891(18) Uani 1 1 d . . .
H53A H 0.0444 1.0131 0.3179 0.107 Uiso 1 1 d R . .
H53B H 0.0815 1.0295 0.3982 0.107 Uiso 1 1 d R . .
C54 C 0.1394(4) 0.9528(3) 0.3719(3) 0.0837(16) Uani 1 1 d . . .
H54A H 0.1591 0.9465 0.4225 0.100 Uiso 1 1 d R . .
H54B H 0.0838 0.9251 0.3529 0.100 Uiso 1 1 d R . .
C55 C 0.2298(4) 0.9460(2) 0.3381(3) 0.0898(18) Uani 1 1 d . . .
H55A H 0.2846 0.9231 0.3676 0.108 Uiso 1 1 d R . .
H55B H 0.2096 0.9260 0.2931 0.108 Uiso 1 1 d R . .
C56 C 0.9759(7) 0.9436(4) 0.9981(4) 0.120(2) Uani 1 1 d . . .
H56 H 0.9562 0.9043 0.9981 0.144 Uiso 1 1 d R . .
C57 C 1.0701(6) 0.9571(4) 0.9827(3) 0.116(2) Uani 1 1 d . . .
H57 H 1.1163 0.9288 0.9704 0.140 Uiso 1 1 calc R . .
C58 C 0.9057(6) 0.9853(4) 1.0139(3) 0.116(2) Uani 1 1 d . . .
H58 H 0.8394 0.9734 1.0226 0.139 Uiso 1 1 d R . .


_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
Sc1 N1 2.125(3) . ?
Sc1 C1 2.417(3) . ?
Sc1 Cl1 2.4627(11) . ?
Sc1 C5 2.473(3) . ?
Sc1 C2 2.477(3) . ?
Sc1 B1 2.529(4) . ?
Sc1 C4 2.558(3) . ?
Sc1 C3 2.569(3) . ?
Sc1 Si1 3.0344(13) . ?
Si1 N1 1.728(3) . ?
Si1 C1 1.859(4) . ?
Si1 C11 1.876(4) . ?
Si1 C10 1.880(4) . ?
Cl1 Li1 2.384(6) . ?
Li1 O3 1.913(7) . ?
Li1 O1 1.917(8) . ?
Li1 O2 1.930(8) . ?
N1 C12 1.391(4) . ?
N2 C30 1.399(4) . ?
N2 C18 1.444(4) . ?
N2 B1 1.473(5) . ?
N3 C31 1.393(4) . ?
N3 C32 1.437(4) . ?
N3 B1 1.477(4) . ?
O1 C47 1.446(5) . ?
O1 C44 1.448(5) . ?
O2 C51 1.427(5) . ?
O2 C48 1.433(5) . ?
O3 C55 1.423(5) . ?
O3 C52 1.427(5) . ?
C1 C5 1.441(5) . ?
C1 C2 1.442(5) . ?
C2 C3 1.402(5) . ?
C2 C6 1.506(5) . ?
C3 C4 1.427(5) . ?
C3 C7 1.511(5) . ?
C4 C5 1.410(5) . ?
C4 C8 1.505(5) . ?
C5 C9 1.509(5) . ?
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 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 . ?
C12 C13 1.409(5) . ?
C12 C17 1.415(5) . ?
C13 C14 1.373(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.400(5) . ?
C18 C23 1.413(4) . ?
C19 C20 1.395(4) . ?
C19 C27 1.526(5) . ?
C20 C21 1.372(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.521(5) . ?
C24 C26 1.524(5) . ?
C24 C25 1.534(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.524(5) . ?
C27 C28 1.525(5) . ?
C27 H27 1.0000 . ?
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 C31 1.332(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.398(5) . ?
C32 C37 1.399(5) . ?
C33 C34 1.408(5) . ?
C33 C41 1.514(6) . ?
C34 C35 1.360(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.517(5) . ?
C38 C40 1.515(6) . ?
C38 C39 1.530(6) . ?
C38 H38 1.0000 . ?
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 1.521(6) . ?
C41 C43 1.535(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.514(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.500(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.494(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.512(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.514(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.459(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.440(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.468(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.457(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.349(8) . ?
C56 C58 1.402(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.374(9) 3_777 ?
C57 H57 0.9500 . ?
C58 C57 1.374(9) 3_777 ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 C1 71.33(11) . . ?
N1 Sc1 Cl1 104.03(8) . . ?
C1 Sc1 Cl1 123.69(9) . . ?
N1 Sc1 C5 93.44(11) . . ?
C1 Sc1 C5 34.26(11) . . ?
Cl1 Sc1 C5 143.65(9) . . ?
N1 Sc1 C2 90.91(11) . . ?
C1 Sc1 C2 34.25(11) . . ?
Cl1 Sc1 C2 92.37(9) . . ?
C5 Sc1 C2 55.19(11) . . ?
N1 Sc1 B1 111.90(11) . . ?
C1 Sc1 B1 133.98(12) . . ?
Cl1 Sc1 B1 100.71(9) . . ?
C5 Sc1 B1 101.89(12) . . ?
C2 Sc1 B1 149.63(12) . . ?
N1 Sc1 C4 124.69(11) . . ?
C1 Sc1 C4 55.74(11) . . ?
Cl1 Sc1 C4 117.19(9) . . ?
C5 Sc1 C4 32.51(10) . . ?
C2 Sc1 C4 54.21(12) . . ?
B1 Sc1 C4 95.57(12) . . ?
N1 Sc1 C3 122.51(11) . . ?
C1 Sc1 C3 55.35(11) . . ?
Cl1 Sc1 C3 90.07(8) . . ?
C5 Sc1 C3 53.92(11) . . ?
C2 Sc1 C3 32.20(11) . . ?
B1 Sc1 C3 119.73(12) . . ?
C4 Sc1 C3 32.32(11) . . ?
N1 Sc1 Si1 33.62(7) . . ?
C1 Sc1 Si1 37.77(9) . . ?
Cl1 Sc1 Si1 120.20(4) . . ?
C5 Sc1 Si1 62.87(8) . . ?
C2 Sc1 Si1 62.67(9) . . ?
B1 Sc1 Si1 128.83(9) . . ?
C4 Sc1 Si1 91.85(8) . . ?
C3 Sc1 Si1 91.37(8) . . ?
N1 Si1 C1 95.62(14) . . ?
N1 Si1 C11 112.86(16) . . ?
C1 Si1 C11 114.82(17) . . ?
N1 Si1 C10 115.40(16) . . ?
C1 Si1 C10 112.57(17) . . ?
C11 Si1 C10 105.77(19) . . ?
N1 Si1 Sc1 42.92(9) . . ?
C1 Si1 Sc1 52.79(10) . . ?
C11 Si1 Sc1 124.32(14) . . ?
C10 Si1 Sc1 129.65(13) . . ?
Li1 Cl1 Sc1 138.92(16) . . ?
O3 Li1 O1 108.1(4) . . ?
O3 Li1 O2 102.5(3) . . ?
O1 Li1 O2 105.8(3) . . ?
O3 Li1 Cl1 106.3(3) . . ?
O1 Li1 Cl1 112.8(3) . . ?
O2 Li1 Cl1 120.4(3) . . ?
C12 N1 Si1 125.5(2) . . ?
C12 N1 Sc1 131.0(2) . . ?
Si1 N1 Sc1 103.46(14) . . ?
C30 N2 C18 118.1(3) . . ?
C30 N2 B1 111.5(3) . . ?
C18 N2 B1 130.4(3) . . ?
C31 N3 C32 116.2(3) . . ?
C31 N3 B1 110.7(3) . . ?
C32 N3 B1 133.0(3) . . ?
C47 O1 C44 107.5(3) . . ?
C47 O1 Li1 121.2(3) . . ?
C44 O1 Li1 124.2(3) . . ?
C51 O2 C48 106.3(3) . . ?
C51 O2 Li1 127.5(4) . . ?
C48 O2 Li1 125.9(3) . . ?
C55 O3 C52 109.0(3) . . ?
C55 O3 Li1 123.5(3) . . ?
C52 O3 Li1 125.8(3) . . ?
N2 B1 N3 99.4(3) . . ?
N2 B1 Sc1 133.9(2) . . ?
N3 B1 Sc1 126.5(2) . . ?
C5 C1 C2 105.4(3) . . ?
C5 C1 Si1 123.4(3) . . ?
C2 C1 Si1 122.8(3) . . ?
C5 C1 Sc1 75.00(18) . . ?
C2 C1 Sc1 75.17(18) . . ?
Si1 C1 Sc1 89.44(13) . . ?
C3 C2 C1 109.2(3) . . ?
C3 C2 C6 124.2(3) . . ?
C1 C2 C6 126.6(3) . . ?
C3 C2 Sc1 77.5(2) . . ?
C1 C2 Sc1 70.58(18) . . ?
C6 C2 Sc1 119.2(2) . . ?
C2 C3 C4 108.4(3) . . ?
C2 C3 C7 126.0(3) . . ?
C4 C3 C7 125.4(3) . . ?
C2 C3 Sc1 70.31(19) . . ?
C4 C3 Sc1 73.43(19) . . ?
C7 C3 Sc1 125.4(2) . . ?
C5 C4 C3 107.4(3) . . ?
C5 C4 C8 126.5(3) . . ?
C3 C4 C8 125.9(3) . . ?
C5 C4 Sc1 70.42(19) . . ?
C3 C4 Sc1 74.24(19) . . ?
C8 C4 Sc1 124.8(2) . . ?
C4 C5 C1 109.5(3) . . ?
C4 C5 C9 124.9(3) . . ?
C1 C5 C9 125.6(3) . . ?
C4 C5 Sc1 77.07(19) . . ?
C1 C5 Sc1 70.74(18) . . ?
C9 C5 Sc1 120.1(2) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 121.2(3) . . ?
N1 C12 C17 123.1(3) . . ?
C13 C12 C17 115.7(3) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C12 121.9(3) . . ?
C16 C17 H17 119.0 . . ?
C12 C17 H17 119.0 . . ?
C19 C18 C23 120.8(3) . . ?
C19 C18 N2 119.6(3) . . ?
C23 C18 N2 119.6(3) . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C27 119.9(3) . . ?
C18 C19 C27 122.2(3) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 118.5(3) . . ?
C22 C23 C24 121.1(3) . . ?
C18 C23 C24 120.4(3) . . ?
C23 C24 C26 111.1(3) . . ?
C23 C24 C25 113.3(3) . . ?
C26 C24 C25 109.5(3) . . ?
C23 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 108.3(3) . . ?
C29 C27 C19 109.8(3) . . ?
C28 C27 C19 113.8(3) . . ?
C29 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
C19 C27 H27 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N2 108.5(3) . . ?
C31 C30 H30 125.8 . . ?
N2 C30 H30 125.8 . . ?
C30 C31 N3 109.9(3) . . ?
C30 C31 H31 125.0 . . ?
N3 C31 H31 125.0 . . ?
C33 C32 C37 121.3(3) . . ?
C33 C32 N3 117.9(3) . . ?
C37 C32 N3 120.5(3) . . ?
C32 C33 C34 116.6(4) . . ?
C32 C33 C41 122.8(3) . . ?
C34 C33 C41 120.6(4) . . ?
C35 C34 C33 121.8(4) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 119.3(4) . . ?
C36 C37 C38 120.3(4) . . ?
C32 C37 C38 120.4(3) . . ?
C40 C38 C37 111.4(4) . . ?
C40 C38 C39 109.5(4) . . ?
C37 C38 C39 113.6(4) . . ?
C40 C38 H38 107.4 . . ?
C37 C38 H38 107.4 . . ?
C39 C38 H38 107.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 C42 111.4(4) . . ?
C33 C41 C43 111.6(3) . . ?
C42 C41 C43 110.0(4) . . ?
C33 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 C45 106.8(4) . . ?
O1 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
O1 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C44 103.4(4) . . ?
C46 C45 H45A 111.1 . . ?
C44 C45 H45A 111.1 . . ?
C46 C45 H45B 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.0 . . ?
C47 C46 C45 102.3(4) . . ?
C47 C46 H46A 111.3 . . ?
C45 C46 H46A 111.3 . . ?
C47 C46 H46B 111.3 . . ?
C45 C46 H46B 111.3 . . ?
H46A C46 H46B 109.2 . . ?
O1 C47 C46 103.9(3) . . ?
O1 C47 H47A 111.0 . . ?
C46 C47 H47A 111.0 . . ?
O1 C47 H47B 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
O2 C48 C49 106.0(4) . . ?
O2 C48 H48A 110.5 . . ?
C49 C48 H48A 110.5 . . ?
O2 C48 H48B 110.5 . . ?
C49 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C48 C49 C50 103.7(4) . . ?
C48 C49 H49A 111.0 . . ?
C50 C49 H49A 111.0 . . ?
C48 C49 H49B 111.0 . . ?
C50 C49 H49B 111.0 . . ?
H49A C49 H49B 109.0 . . ?
C51 C50 C49 106.5(4) . . ?
C51 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
O2 C51 C50 105.9(4) . . ?
O2 C51 H51A 110.6 . . ?
C50 C51 H51A 110.6 . . ?
O2 C51 H51B 110.6 . . ?
C50 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
O3 C52 C53 107.5(4) . . ?
O3 C52 H52A 110.2 . . ?
C53 C52 H52A 110.2 . . ?
O3 C52 H52B 110.2 . . ?
C53 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C52 C53 C54 106.7(4) . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C55 C54 C53 105.2(4) . . ?
C55 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
O3 C55 C54 107.0(4) . . ?
O3 C55 H55A 110.3 . . ?
C54 C55 H55A 110.3 . . ?
O3 C55 H55B 110.3 . . ?
C54 C55 H55B 110.3 . . ?
H55A C55 H55B 108.6 . . ?
C57 C56 C58 122.8(7) . . ?
C57 C56 H56 118.6 . . ?
C58 C56 H56 118.6 . . ?
C56 C57 C58 115.1(7) . 3_777 ?
C56 C57 H57 122.5 . . ?
C58 C57 H57 122.5 3_777 . ?
C57 C58 C56 122.1(7) 3_777 . ?
C57 C58 H58 118.9 3_777 . ?
C56 C58 H58 118.9 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.056
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 981559'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            CGCScNCNB
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H76 B N5 Sc Si'
_chemical_formula_weight         831.02

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.621(4)
_cell_length_b                   13.697(4)
_cell_length_c                   17.546(6)
_cell_angle_alpha                95.341(8)
_cell_angle_beta                 93.924(7)
_cell_angle_gamma                107.176(7)
_cell_volume                     2415.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    256
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             902
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9383
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker SMART APEX diffractometer with a CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12471
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.1483
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8382
_reflns_number_gt                4144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
Some alert level A (short and suspect C-H bonds) were observed due to disordered phenyl group on half-sandwich ligand and disordered isopropyl groups on boryl moiety.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0775P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8382
_refine_ls_number_parameters     581
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1472
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4046(5) 0.5136(3) 0.1055(2) 0.0405(12) Uani 1 1 d . A .
C2 C 0.3611(5) 0.4197(3) 0.0532(2) 0.0389(12) Uani 1 1 d . . .
C3 C 0.4547(5) 0.3664(3) 0.0603(3) 0.0442(13) Uani 1 1 d . . .
C4 C 0.5598(5) 0.4246(4) 0.1160(3) 0.0442(12) Uani 1 1 d . . .
C5 C 0.5300(5) 0.5144(3) 0.1434(3) 0.0433(12) Uani 1 1 d . . .
C6 C 0.2380(5) 0.3840(3) -0.0019(3) 0.0498(13) Uani 1 1 d . . .
H6A H 0.2442 0.3289 -0.0399 0.075 Uiso 1 1 d R . .
H6B H 0.2283 0.4418 -0.0283 0.075 Uiso 1 1 d R . .
H6C H 0.1609 0.3582 0.0264 0.075 Uiso 1 1 d R . .
C7 C 0.4540(6) 0.2704(4) 0.0093(3) 0.0573(15) Uani 1 1 d . . .
H7A H 0.4097 0.2695 -0.0418 0.086 Uiso 1 1 d R . .
H7B H 0.4066 0.2092 0.0323 0.086 Uiso 1 1 d R . .
H7C H 0.5454 0.2705 0.0044 0.086 Uiso 1 1 d R . .
C8 C 0.6866(5) 0.4002(4) 0.1336(3) 0.0669(16) Uani 1 1 d . . .
H8A H 0.7331 0.4015 0.0872 0.100 Uiso 1 1 d R . .
H8B H 0.6669 0.3317 0.1507 0.100 Uiso 1 1 d R . .
H8C H 0.7426 0.4515 0.1744 0.100 Uiso 1 1 d R . .
C9 C 0.6170(5) 0.5979(4) 0.2030(3) 0.0635(16) Uani 1 1 d . . .
H9A H 0.6973 0.5804 0.2184 0.095 Uiso 1 1 d R . .
H9B H 0.5689 0.6040 0.2480 0.095 Uiso 1 1 d R . .
H9C H 0.6413 0.6635 0.1812 0.095 Uiso 1 1 d R . .
C10 C 0.1442(6) 0.5733(4) 0.0866(3) 0.0629(16) Uani 1 1 d . A .
H10A H 0.0858 0.5029 0.0714 0.094 Uiso 1 1 d R . .
H10B H 0.1769 0.6040 0.0407 0.094 Uiso 1 1 d R . .
H10C H 0.0947 0.6144 0.1125 0.094 Uiso 1 1 d R . .
C11 C 0.3620(6) 0.7051(3) 0.2013(3) 0.0685(17) Uani 1 1 d . A .
H11A H 0.2920 0.7312 0.2203 0.103 Uiso 1 1 d R . .
H11B H 0.4072 0.7489 0.1641 0.103 Uiso 1 1 d R . .
H11C H 0.4260 0.7059 0.2445 0.103 Uiso 1 1 d R . .
C12 C 0.1713(5) 0.4929(3) 0.2787(3) 0.0436(12) Uani 1 1 d . . .
C13 C 0.2118(11) 0.5121(10) 0.3512(6) 0.064(2) Uani 0.552(12) 1 d P A 1
H13 H 0.3016 0.5181 0.3666 0.077 Uiso 0.552(12) 1 d PR A 1
C14 C 0.1336(11) 0.5293(11) 0.4092(6) 0.064(2) Uani 0.552(12) 1 d PD A 1
H14 H 0.1726 0.5526 0.4606 0.077 Uiso 0.552(12) 1 d PR A 1
C15 C 0.0033(11) 0.5252(11) 0.3885(7) 0.064(2) Uani 0.552(12) 1 d PD A 1
H15 H -0.0507 0.5310 0.4286 0.077 Uiso 0.552(12) 1 d PR A 1
C16 C -0.0443(12) 0.5013(9) 0.3122(6) 0.064(2) Uani 0.552(12) 1 d PD A 1
H16 H -0.1340 0.4969 0.2984 0.077 Uiso 0.552(12) 1 d PR A 1
C17 C 0.0337(11) 0.4837(10) 0.2570(6) 0.064(2) Uani 0.552(12) 1 d P A 1
H17 H 0.0017 0.4687 0.2040 0.077 Uiso 0.552(12) 1 d PR A 1
C54 C 0.1943(16) 0.4490(13) 0.3499(8) 0.073(3) Uani 0.448(12) 1 d P A 2
H54 H 0.2561 0.4111 0.3525 0.088 Uiso 0.448(12) 1 d PR A 2
C55 C 0.1328(14) 0.4626(12) 0.4140(8) 0.073(3) Uani 0.448(12) 1 d PD A 2
H55 H 0.1529 0.4392 0.4613 0.088 Uiso 0.448(12) 1 d PR A 2
C64 C 0.046(2) 0.5233(13) 0.4136(9) 0.073(3) Uani 0.448(12) 1 d PD A 2
H64 H 0.0067 0.5379 0.4585 0.088 Uiso 0.448(12) 1 calc PR A 2
C56 C 0.0206(17) 0.5604(12) 0.3464(9) 0.073(3) Uani 0.448(12) 1 d PD A 2
H56 H -0.0315 0.6060 0.3452 0.088 Uiso 0.448(12) 1 d PR A 2
C57 C 0.0843(17) 0.5455(12) 0.2818(9) 0.073(3) Uani 0.448(12) 1 d P A 2
H57 H 0.0511 0.5635 0.2352 0.088 Uiso 0.448(12) 1 d PR A 2
C18 C 0.2411(5) 0.1746(3) 0.4464(2) 0.0354(11) Uani 1 1 d . B .
C19 C 0.3365(6) 0.2051(4) 0.5099(3) 0.0571(15) Uani 1 1 d D . .
C20 C 0.2871(12) 0.2635(10) 0.5733(6) 0.064(2) Uani 0.60 1 d PD B 1
H20 H 0.3475 0.2955 0.6173 0.077 Uiso 0.60 1 d PR B 1
C21 C 0.1654(12) 0.2787(8) 0.5707(6) 0.064(2) Uani 0.60 1 d P B 1
H21 H 0.1431 0.3149 0.6140 0.077 Uiso 0.60 1 d PR B 1
C22 C 0.0754(13) 0.2419(8) 0.5083(5) 0.064(2) Uani 0.60 1 d P B 1
H22 H -0.0128 0.2450 0.5089 0.077 Uiso 0.60 1 d PR B 1
C60 C 0.3468(13) 0.2705(12) 0.5701(9) 0.049(3) Uani 0.40 1 d PD B 2
H60 H 0.4127 0.2790 0.6117 0.058 Uiso 0.40 1 d PR B 2
C61 C 0.2444(14) 0.3141(12) 0.5700(8) 0.049(3) Uani 0.40 1 d P B 2
H61 H 0.2466 0.3653 0.6110 0.058 Uiso 0.40 1 d PR B 2
C62 C 0.1458(13) 0.2866(11) 0.5087(8) 0.049(3) Uani 0.40 1 d P B 2
H62 H 0.0868 0.3267 0.5059 0.058 Uiso 0.40 1 d PR B 2
C23 C 0.1222(6) 0.1995(4) 0.4449(3) 0.0633(16) Uani 1 1 d . . .
C24 C 0.0125(6) 0.1554(5) 0.3804(3) 0.0714(18) Uani 1 1 d . B .
H24 H 0.0556 0.1535 0.3316 0.086 Uiso 1 1 d R . .
C25 C -0.0830(8) 0.2209(7) 0.3705(4) 0.132(4) Uani 1 1 d . . .
H25A H -0.1338 0.2189 0.4152 0.199 Uiso 1 1 d R B .
H25B H -0.1438 0.1930 0.3237 0.199 Uiso 1 1 d R . .
H25C H -0.0316 0.2922 0.3664 0.199 Uiso 1 1 d R . .
C26 C -0.0640(6) 0.0428(6) 0.3903(4) 0.099(2) Uani 1 1 d . . .
H26A H -0.0025 0.0018 0.3913 0.148 Uiso 1 1 d R B .
H26B H -0.1329 0.0141 0.3472 0.148 Uiso 1 1 d R . .
H26C H -0.1052 0.0413 0.4387 0.148 Uiso 1 1 d R . .
C27 C 0.4576(6) 0.1723(6) 0.5171(3) 0.085(2) Uani 1 1 d D B .
C28 C 0.5715(11) 0.2829(9) 0.5475(6) 0.092(4) Uani 0.60 1 d PD B 1
H28A H 0.5625 0.3039 0.6013 0.137 Uiso 0.60 1 d PR B 1
H28B H 0.5595 0.3352 0.5157 0.137 Uiso 0.60 1 d PR B 1
H28C H 0.6598 0.2754 0.5434 0.137 Uiso 0.60 1 d PR B 1
C29 C 0.438(3) 0.090(2) 0.5731(12) 0.092(13) Uani 0.60 1 d PD B 1
H29A H 0.5096 0.0580 0.5690 0.138 Uiso 0.60 1 d PR B 1
H29B H 0.3525 0.0367 0.5593 0.138 Uiso 0.60 1 d PR B 1
H29C H 0.4422 0.1210 0.6261 0.138 Uiso 0.60 1 d PR B 1
C59 C 0.6023(13) 0.2194(10) 0.5358(9) 0.052(4) Uani 0.40 1 d PD B 2
H59A H 0.6353 0.2711 0.5011 0.078 Uiso 0.40 1 d PR B 2
H59B H 0.6467 0.1662 0.5297 0.078 Uiso 0.40 1 d PR B 2
H59C H 0.6205 0.2523 0.5891 0.078 Uiso 0.40 1 d PR B 2
C63 C 0.448(5) 0.095(3) 0.574(2) 0.081(18) Uani 0.40 1 d PD B 2
H63A H 0.5336 0.0824 0.5848 0.121 Uiso 0.40 1 d PR B 2
H63B H 0.3810 0.0303 0.5534 0.121 Uiso 0.40 1 d PR B 2
H63C H 0.4221 0.1238 0.6212 0.121 Uiso 0.40 1 d PR B 2
C30 C 0.2436(4) 0.0043(3) 0.3942(3) 0.0367(11) Uani 1 1 d . B .
H30 H 0.2311 -0.0229 0.4420 0.044 Uiso 1 1 d R . .
C31 C 0.2502(4) -0.0489(3) 0.3282(2) 0.0349(11) Uani 1 1 d . . .
H31 H 0.2444 -0.1198 0.3219 0.042 Uiso 1 1 d R . .
C32 C 0.2560(4) -0.0351(3) 0.1917(2) 0.0279(10) Uani 1 1 d . . .
C33 C 0.1338(4) -0.1012(3) 0.1591(2) 0.0300(10) Uani 1 1 d . . .
C34 C 0.1276(5) -0.1503(3) 0.0848(2) 0.0361(11) Uani 1 1 d . . .
H34 H 0.0457 -0.1960 0.0611 0.043 Uiso 1 1 d R . .
C35 C 0.2389(5) -0.1332(3) 0.0457(3) 0.0398(12) Uani 1 1 d . . .
H35 H 0.2324 -0.1671 -0.0048 0.048 Uiso 1 1 d R . .
C36 C 0.3578(5) -0.0683(3) 0.0783(2) 0.0368(11) Uani 1 1 d . . .
H36 H 0.4328 -0.0571 0.0499 0.044 Uiso 1 1 d R . .
C37 C 0.3713(4) -0.0182(3) 0.1530(2) 0.0314(10) Uani 1 1 d . C .
C38 C 0.5058(5) 0.0465(4) 0.1905(3) 0.0439(12) Uani 1 1 d . . .
C40 C 0.5990(11) -0.0245(9) 0.2005(7) 0.071(4) Uani 0.50 1 d P C 1
H40A H 0.6164 -0.0511 0.1498 0.107 Uiso 1 1 d R C 1
H40B H 0.5550 -0.0822 0.2281 0.107 Uiso 1 1 d R C 1
H40C H 0.6830 0.0159 0.2300 0.107 Uiso 1 1 d R C 1
C53 C 0.5716(13) 0.1347(9) 0.1546(8) 0.059(3) Uani 0.50 1 d P C 1
H53A H 0.5200 0.1834 0.1567 0.088 Uiso 0.50 1 d PR C 1
H53B H 0.5796 0.1130 0.1008 0.088 Uiso 0.50 1 d PR C 1
H53C H 0.6600 0.1679 0.1816 0.088 Uiso 0.50 1 d PR C 1
C49 C 0.6426(12) 0.3305(9) 0.3293(7) 0.059(3) Uani 0.50 1 d P D 1
H49A H 0.7027 0.3433 0.3765 0.089 Uiso 0.50 1 d PR D 1
H49B H 0.6704 0.3888 0.2994 0.089 Uiso 0.50 1 d PR D 1
H49C H 0.6450 0.2676 0.2987 0.089 Uiso 0.50 1 d PR D 1
C52 C 0.4898(12) 0.4001(8) 0.4063(6) 0.056(3) Uani 0.50 1 d P D 1
H52A H 0.5348 0.3966 0.4562 0.084 Uiso 0.50 1 d PR D 1
H52B H 0.3960 0.3916 0.4116 0.084 Uiso 0.50 1 d PR D 1
H52C H 0.5308 0.4671 0.3888 0.084 Uiso 0.50 1 d PR D 1
C39 C 0.6050(11) 0.0912(9) 0.1321(7) 0.041(3) Uani 0.50 1 d P C 2
H39A H 0.5609 0.1202 0.0932 0.062 Uiso 0.50 1 d PR C 2
H39B H 0.6348 0.0361 0.1070 0.062 Uiso 0.50 1 d PR C 2
H39C H 0.6816 0.1452 0.1591 0.062 Uiso 0.50 1 d PR C 2
C50 C 0.5626(10) 0.4376(6) 0.3683(6) 0.045(3) Uani 0.50 1 d P D 2
H50A H 0.6154 0.4539 0.4185 0.068 Uiso 1 1 d R D 2
H50B H 0.4913 0.4694 0.3697 0.068 Uiso 1 1 d R D 2
H50C H 0.6193 0.4641 0.3285 0.068 Uiso 1 1 d R D 2
C51 C 0.5573(11) 0.0028(8) 0.2519(6) 0.050(3) Uani 0.50 1 d P C 2
H51A H 0.6289 0.0564 0.2834 0.075 Uiso 0.50 1 d PR C 2
H51B H 0.5916 -0.0518 0.2306 0.075 Uiso 0.50 1 d PR C 2
H51C H 0.4865 -0.0261 0.2839 0.075 Uiso 0.50 1 d PR C 2
C58 C 0.6030(10) 0.2674(8) 0.3452(6) 0.042(3) Uani 0.50 1 d P D 2
H58A H 0.5618 0.1927 0.3365 0.063 Uiso 0.50 1 d PR D 2
H58B H 0.6613 0.2856 0.3935 0.063 Uiso 0.50 1 d PR D 2
H58C H 0.6550 0.2900 0.3025 0.063 Uiso 0.50 1 d PR D 2
C41 C 0.0099(4) -0.1241(3) 0.2010(3) 0.0390(12) Uani 1 1 d . . .
H41 H 0.0294 -0.0741 0.2487 0.047 Uiso 1 1 d R . .
C42 C -0.1105(4) -0.1121(3) 0.1549(3) 0.0462(12) Uani 1 1 d . . .
H42A H -0.0888 -0.0428 0.1390 0.069 Uiso 1 1 d R . .
H42B H -0.1845 -0.1226 0.1868 0.069 Uiso 1 1 d R . .
H42C H -0.1357 -0.1632 0.1092 0.069 Uiso 1 1 d R . .
C43 C -0.0232(5) -0.2325(4) 0.2258(3) 0.0551(14) Uani 1 1 d . . .
H43A H -0.0452 -0.2836 0.1801 0.083 Uiso 1 1 d R . .
H43B H -0.0990 -0.2441 0.2563 0.083 Uiso 1 1 d R . .
H43C H 0.0535 -0.2390 0.2569 0.083 Uiso 1 1 d R . .
C44 C 0.1124(4) 0.1515(3) 0.1608(2) 0.0349(11) Uani 1 1 d . . .
H44 H 0.0916 0.0915 0.1913 0.042 Uiso 1 1 d R . .
C45 C 0.1224(5) 0.1135(3) 0.0771(2) 0.0438(12) Uani 1 1 d . . .
H45A H 0.1485 0.1725 0.0478 0.066 Uiso 1 1 d R . .
H45B H 0.0363 0.0668 0.0545 0.066 Uiso 1 1 d R . .
H45C H 0.1889 0.0769 0.0755 0.066 Uiso 1 1 d R . .
C46 C 0.0030(5) 0.2018(4) 0.1643(3) 0.0493(13) Uani 1 1 d . . .
H46A H 0.0001 0.2289 0.2176 0.074 Uiso 1 1 d R . .
H46B H -0.0823 0.1507 0.1454 0.074 Uiso 1 1 d R . .
H46C H 0.0204 0.2582 0.1322 0.074 Uiso 1 1 d R . .
C47 C 0.3073(4) 0.2178(3) 0.2589(2) 0.0291(10) Uani 1 1 d . . .
C48 C 0.5013(5) 0.3173(3) 0.3498(3) 0.0403(12) Uani 1 1 d . . .
B1 B 0.2737(5) 0.1157(4) 0.3027(3) 0.0286(12) Uani 1 1 d . B .
N1 N 0.2671(3) 0.0142(2) 0.26989(18) 0.0282(8) Uani 1 1 d . . .
N2 N 0.2577(3) 0.1069(2) 0.38279(18) 0.0279(8) Uani 1 1 d . . .
N3 N 0.2492(4) 0.4820(3) 0.2193(2) 0.0397(10) Uani 1 1 d . A .
N4 N 0.4115(3) 0.3027(2) 0.27972(19) 0.0324(9) Uani 1 1 d . A .
N5 N 0.2388(3) 0.2249(2) 0.19279(19) 0.0309(8) Uani 1 1 d . . .
Si1 Si 0.28725(15) 0.57042(9) 0.15338(7) 0.0447(4) Uani 1 1 d . . .
Sc1 Sc 0.35475(9) 0.38103(6) 0.18864(5) 0.0327(3) Uani 1 1 d . A .
H27 H 0.4646 0.1413 0.4693 0.09(2) Uiso 1 1 d R . .
H38 H 0.4963 0.0908 0.2294 0.067(17) Uiso 1 1 d R . .
H48 H 0.4543 0.2823 0.3906 0.081(18) Uiso 1 1 d R . .


_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 1.441(6) . ?
C1 C5 1.445(7) . ?
C1 Si1 1.860(5) . ?
C1 Sc1 2.395(4) . ?
C2 C3 1.402(6) . ?
C2 C6 1.499(7) . ?
C2 Sc1 2.483(4) . ?
C3 C4 1.420(7) . ?
C3 C7 1.518(6) . ?
C3 Sc1 2.570(4) . ?
C4 C5 1.409(6) . ?
C4 C8 1.499(7) . ?
C4 Sc1 2.545(5) . ?
C5 C9 1.508(6) . ?
C5 Sc1 2.428(4) . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si1 1.867(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si1 1.870(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.291(11) . ?
C12 C57 1.330(13) . ?
C12 N3 1.398(5) . ?
C12 C17 1.450(11) . ?
C12 C54 1.472(14) . ?
C13 C14 1.404(13) . ?
C13 H13 0.9500 . ?
C13 H54 1.5876 . ?
C14 C15 1.390(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(12) . ?
C15 H15 0.9500 . ?
C15 H56 1.5165 . ?
C16 C17 1.366(12) . ?
C16 H16 0.9500 . ?
C16 H56 1.4596 . ?
C17 H17 0.9500 . ?
C17 H57 1.1590 . ?
C54 C55 1.363(15) . ?
C54 H13 1.2433 . ?
C54 H54 0.9500 . ?
C55 C64 1.412(14) . ?
C55 H14 1.3512 . ?
C55 H55 0.9500 . ?
C64 C56 1.367(14) . ?
C64 H14 1.4537 . ?
C64 H15 1.1110 . ?
C64 H64 0.9500 . ?
C56 C57 1.389(16) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C18 C19 1.397(7) . ?
C18 C23 1.401(7) . ?
C18 N2 1.437(5) . ?
C19 C60 1.296(12) . ?
C19 C27 1.484(8) . ?
C19 C20 1.520(10) . ?
C20 C21 1.368(14) . ?
C20 H20 0.9500 . ?
C20 H60 1.4007 . ?
C21 C22 1.356(14) . ?
C21 H21 0.9500 . ?
C21 H61 1.3436 . ?
C22 C23 1.395(11) . ?
C22 H22 0.9500 . ?
C22 H62 1.1362 . ?
C60 C61 1.387(19) . ?
C60 H20 0.8648 . ?
C60 H60 0.9500 . ?
C61 C62 1.390(18) . ?
C61 H20 1.4257 . ?
C61 H21 1.3687 . ?
C61 H61 0.9500 . ?
C62 C23 1.508(14) . ?
C62 H62 0.9500 . ?
C23 C24 1.510(8) . ?
C24 C26 1.549(9) . ?
C24 C25 1.551(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C59 1.480(13) . ?
C27 C63 1.504(18) . ?
C27 C29 1.546(14) . ?
C27 C28 1.649(11) . ?
C27 H27 0.9222 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H59A 1.1246 . ?
C28 H59C 1.0550 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H63A 1.0534 . ?
C29 H63B 0.8812 . ?
C29 H63C 0.9764 . ?
C59 H28C 0.8201 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C63 H29A 0.9389 . ?
C63 H29B 1.0903 . ?
C63 H29C 0.9670 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C30 C31 1.328(5) . ?
C30 N2 1.404(5) . ?
C30 H30 0.9500 . ?
C31 N1 1.387(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(6) . ?
C32 C37 1.410(5) . ?
C32 N1 1.453(5) . ?
C33 C34 1.399(6) . ?
C33 C41 1.516(6) . ?
C34 C35 1.379(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.363(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.508(6) . ?
C38 C53 1.430(13) . ?
C38 C51 1.433(10) . ?
C38 C39 1.556(12) . ?
C38 C40 1.593(11) . ?
C38 H38 0.9007 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H51B 0.6715 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H39A 1.0698 . ?
C53 H39C 1.1309 . ?
C49 C48 1.530(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 H58B 1.3634 . ?
C49 H58C 0.7412 . ?
C52 C48 1.474(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H50A 1.3114 . ?
C52 H50B 1.1920 . ?
C52 H48 1.5382 . ?
C39 H53B 0.7219 . ?
C39 H53C 1.2646 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 C48 1.575(9) . ?
C50 H52C 0.6906 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H40B 1.1918 . ?
C51 H40C 1.3797 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C58 C48 1.442(10) . ?
C58 H49A 1.2907 . ?
C58 H49C 0.9570 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C41 C42 1.525(6) . ?
C41 C43 1.533(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N5 1.457(5) . ?
C44 C46 1.518(6) . ?
C44 C45 1.533(6) . ?
C44 H44 1.0000 . ?
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 N4 1.347(5) . ?
C47 N5 1.354(5) . ?
C47 B1 1.617(6) . ?
C47 Sc1 2.590(4) . ?
C48 N4 1.464(5) . ?
C48 H48 0.9802 . ?
B1 N1 1.435(5) . ?
B1 N2 1.439(6) . ?
N3 Si1 1.733(4) . ?
N3 Sc1 2.078(4) . ?
N4 Sc1 2.154(3) . ?
N5 Sc1 2.141(3) . ?
Si1 Sc1 2.9937(16) . ?

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 C5 105.2(4) . . ?
C2 C1 Si1 122.7(4) . . ?
C5 C1 Si1 123.0(3) . . ?
C2 C1 Sc1 76.2(2) . . ?
C5 C1 Sc1 73.8(2) . . ?
Si1 C1 Sc1 88.49(17) . . ?
C3 C2 C1 109.1(4) . . ?
C3 C2 C6 124.3(4) . . ?
C1 C2 C6 126.5(4) . . ?
C3 C2 Sc1 77.4(3) . . ?
C1 C2 Sc1 69.5(2) . . ?
C6 C2 Sc1 120.7(3) . . ?
C2 C3 C4 108.7(4) . . ?
C2 C3 C7 125.7(5) . . ?
C4 C3 C7 125.1(5) . . ?
C2 C3 Sc1 70.5(2) . . ?
C4 C3 Sc1 72.9(3) . . ?
C7 C3 Sc1 129.0(3) . . ?
C5 C4 C3 107.5(4) . . ?
C5 C4 C8 126.8(5) . . ?
C3 C4 C8 125.2(5) . . ?
C5 C4 Sc1 69.0(2) . . ?
C3 C4 Sc1 74.9(3) . . ?
C8 C4 Sc1 127.7(3) . . ?
C4 C5 C1 109.4(4) . . ?
C4 C5 C9 124.7(5) . . ?
C1 C5 C9 125.9(4) . . ?
C4 C5 Sc1 78.2(3) . . ?
C1 C5 Sc1 71.3(2) . . ?
C9 C5 Sc1 117.3(3) . . ?
C2 C6 H6A 109.6 . . ?
C2 C6 H6B 109.4 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.4 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.3 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.4 . . ?
Si1 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C57 95.6(9) . . ?
C13 C12 N3 125.6(6) . . ?
C57 C12 N3 127.9(7) . . ?
C13 C12 C17 117.1(7) . . ?
C57 C12 C17 37.8(7) . . ?
N3 C12 C17 117.2(6) . . ?
C13 C12 C54 34.0(6) . . ?
C57 C12 C54 114.4(8) . . ?
N3 C12 C54 117.4(6) . . ?
C17 C12 C54 114.4(8) . . ?
C12 C13 C14 124.4(10) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 117.1 . . ?
C12 C13 H54 93.6 . . ?
C14 C13 H54 115.7 . . ?
H13 C13 H54 60.5 . . ?
C15 C14 C13 118.7(10) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 118.3(10) . . ?
C16 C15 H15 123.4 . . ?
C14 C15 H15 117.8 . . ?
C16 C15 H56 60.5 . . ?
C14 C15 H56 122.3 . . ?
H15 C15 H56 94.6 . . ?
C17 C16 C15 121.6(10) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 118.1 . . ?
C17 C16 H56 120.7 . . ?
C15 C16 H56 64.7 . . ?
H16 C16 H56 84.8 . . ?
C16 C17 C12 119.7(9) . . ?
C16 C17 H17 121.8 . . ?
C12 C17 H17 118.4 . . ?
C16 C17 H57 94.7 . . ?
C12 C17 H57 97.5 . . ?
H17 C17 H57 75.3 . . ?
C55 C54 C12 122.7(11) . . ?
C55 C54 H13 100.1 . . ?
C12 C54 H13 90.4 . . ?
C55 C54 H54 117.8 . . ?
C12 C54 H54 119.5 . . ?
H13 C54 H54 77.6 . . ?
C54 C55 C64 119.3(12) . . ?
C54 C55 H14 121.0 . . ?
C64 C55 H14 63.4 . . ?
C54 C55 H55 122.8 . . ?
C64 C55 H55 117.5 . . ?
H14 C55 H55 79.7 . . ?
C56 C64 C55 117.9(13) . . ?
C56 C64 H14 126.1 . . ?
C55 C64 H14 56.2 . . ?
C56 C64 H15 86.0 . . ?
C55 C64 H15 146.7 . . ?
H14 C64 H15 129.4 . . ?
C56 C64 H64 121.1 . . ?
C55 C64 H64 121.1 . . ?
H14 C64 H64 88.1 . . ?
H15 C64 H64 42.1 . . ?
C64 C56 C57 121.6(12) . . ?
C64 C56 H56 120.1 . . ?
C57 C56 H56 117.7 . . ?
C12 C57 C56 123.9(11) . . ?
C12 C57 H57 118.7 . . ?
C56 C57 H57 116.4 . . ?
C19 C18 C23 122.4(4) . . ?
C19 C18 N2 119.7(4) . . ?
C23 C18 N2 117.7(4) . . ?
C60 C19 C18 130.1(8) . . ?
C60 C19 C27 105.6(8) . . ?
C18 C19 C27 124.2(5) . . ?
C60 C19 C20 23.7(8) . . ?
C18 C19 C20 109.4(6) . . ?
C27 C19 C20 125.9(7) . . ?
C21 C20 C19 125.6(9) . . ?
C21 C20 H20 116.9 . . ?
C19 C20 H20 117.4 . . ?
C21 C20 H60 150.1 . . ?
C19 C20 H60 84.3 . . ?
H20 C20 H60 33.2 . . ?
C22 C21 C20 121.4(10) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H61 143.7 . . ?
C20 C21 H61 76.0 . . ?
H21 C21 H61 55.3 . . ?
C21 C22 C23 115.0(10) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 H22 123.7 . . ?
C21 C22 H62 83.1 . . ?
C23 C22 H62 111.8 . . ?
H22 C22 H62 76.6 . . ?
C19 C60 C61 113.0(12) . . ?
C19 C60 H20 161.0 . . ?
C61 C60 H20 74.6 . . ?
C19 C60 H60 121.0 . . ?
C61 C60 H60 125.5 . . ?
H20 C60 H60 52.0 . . ?
C60 C61 C62 119.8(11) . . ?
C60 C61 H20 35.8 . . ?
C62 C61 H20 152.3 . . ?
C60 C61 H21 136.7 . . ?
C62 C61 H21 84.6 . . ?
H20 C61 H21 108.0 . . ?
C60 C61 H61 118.4 . . ?
C62 C61 H61 121.7 . . ?
H20 C61 H61 84.6 . . ?
H21 C61 H61 54.2 . . ?
C61 C62 C23 127.1(11) . . ?
C61 C62 H62 117.3 . . ?
C23 C62 H62 115.6 . . ?
C22 C23 C18 125.2(6) . . ?
C22 C23 C62 32.3(6) . . ?
C18 C23 C62 104.9(7) . . ?
C22 C23 C24 110.7(7) . . ?
C18 C23 C24 122.0(4) . . ?
C62 C23 C24 132.1(7) . . ?
C23 C24 C26 110.1(5) . . ?
C23 C24 C25 114.1(5) . . ?
C26 C24 C25 111.3(6) . . ?
C23 C24 H24 107.0 . . ?
C26 C24 H24 107.0 . . ?
C25 C24 H24 106.9 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.4 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C59 C27 C19 138.7(8) . . ?
C59 C27 C63 94(2) . . ?
C19 C27 C63 111.8(18) . . ?
C59 C27 C29 97.4(15) . . ?
C19 C27 C29 108.8(13) . . ?
C63 C27 C29 4(3) . . ?
C59 C27 C28 37.7(5) . . ?
C19 C27 C28 101.2(7) . . ?
C63 C27 C28 112.1(19) . . ?
C29 C27 C28 115.5(14) . . ?
C59 C27 H27 94.5 . . ?
C19 C27 H27 106.8 . . ?
C63 C27 H27 108.3 . . ?
C29 C27 H27 107.4 . . ?
C28 C27 H27 116.4 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.7 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H59A 91.9 . . ?
H28A C28 H59A 150.1 . . ?
H28B C28 H59A 81.2 . . ?
H28C C28 H59A 41.7 . . ?
C27 C28 H59C 94.6 . . ?
H28A C28 H59C 64.2 . . ?
H28B C28 H59C 155.9 . . ?
H28C C28 H59C 56.5 . . ?
H59A C28 H59C 94.4 . . ?
C27 C29 H29A 108.0 . . ?
C27 C29 H29B 110.1 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 110.3 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H63A 104.3 . . ?
H29A C29 H63A 23.5 . . ?
H29B C29 H63A 130.4 . . ?
H29C C29 H63A 90.1 . . ?
C27 C29 H63B 112.7 . . ?
H29A C29 H63B 89.0 . . ?
H29B C29 H63B 21.3 . . ?
H29C C29 H63B 124.3 . . ?
H63A C29 H63B 111.3 . . ?
C27 C29 H63C 104.3 . . ?
H29A C29 H63C 123.5 . . ?
H29B C29 H63C 100.9 . . ?
H29C C29 H63C 14.1 . . ?
H63A C29 H63C 104.0 . . ?
H63B C29 H63C 118.9 . . ?
C27 C59 H28C 141.8 . . ?
C27 C59 H59A 109.3 . . ?
H28C C59 H59A 49.0 . . ?
C27 C59 H59B 109.8 . . ?
H28C C59 H59B 107.6 . . ?
H59A C59 H59B 109.5 . . ?
C27 C59 H59C 109.4 . . ?
H28C C59 H59C 64.2 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C27 C63 H29A 113.9 . . ?
C27 C63 H29B 106.6 . . ?
H29A C63 H29B 103.9 . . ?
C27 C63 H29C 114.5 . . ?
H29A C63 H29C 114.2 . . ?
H29B C63 H29C 102.0 . . ?
C27 C63 H63A 111.5 . . ?
H29A C63 H63A 25.2 . . ?
H29B C63 H63A 126.1 . . ?
H29C C63 H63A 95.3 . . ?
C27 C63 H63B 109.8 . . ?
H29A C63 H63B 85.8 . . ?
H29B C63 H63B 19.0 . . ?
H29C C63 H63B 115.4 . . ?
H63A C63 H63B 109.5 . . ?
C27 C63 H63C 107.1 . . ?
H29A C63 H63C 127.8 . . ?
H29B C63 H63C 93.4 . . ?
H29C C63 H63C 14.1 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C31 C30 N2 109.7(4) . . ?
C31 C30 H30 125.1 . . ?
N2 C30 H30 125.2 . . ?
C30 C31 N1 110.0(4) . . ?
C30 C31 H31 125.0 . . ?
N1 C31 H31 125.0 . . ?
C33 C32 C37 122.4(4) . . ?
C33 C32 N1 118.9(4) . . ?
C37 C32 N1 118.6(4) . . ?
C32 C33 C34 117.5(4) . . ?
C32 C33 C41 123.3(4) . . ?
C34 C33 C41 119.1(4) . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 117.2(4) . . ?
C36 C37 C38 120.2(4) . . ?
C32 C37 C38 122.5(4) . . ?
C53 C38 C51 128.5(8) . . ?
C53 C38 C37 116.7(7) . . ?
C51 C38 C37 114.2(5) . . ?
C53 C38 C39 33.1(5) . . ?
C51 C38 C39 115.6(7) . . ?
C37 C38 C39 113.6(6) . . ?
C53 C38 C40 110.2(8) . . ?
C51 C38 C40 42.8(5) . . ?
C37 C38 C40 109.5(5) . . ?
C39 C38 C40 81.9(7) . . ?
C53 C38 H38 87.1 . . ?
C51 C38 H38 82.9 . . ?
C37 C38 H38 109.7 . . ?
C39 C38 H38 117.3 . . ?
C40 C38 H38 122.4 . . ?
C38 C40 H40A 109.6 . . ?
C38 C40 H40B 109.3 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40 H51B 117.0 . . ?
H40A C40 H51B 123.3 . . ?
H40B C40 H51B 25.6 . . ?
H40C C40 H51B 84.0 . . ?
C38 C53 H53A 109.4 . . ?
C38 C53 H53B 109.4 . . ?
H53A C53 H53B 109.5 . . ?
C38 C53 H53C 109.6 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C38 C53 H39A 113.0 . . ?
H53A C53 H39A 95.0 . . ?
H53B C53 H39A 14.8 . . ?
H53C C53 H39A 119.1 . . ?
C38 C53 H39C 109.6 . . ?
H53A C53 H39C 132.8 . . ?
H53B C53 H39C 81.1 . . ?
H53C C53 H39C 30.9 . . ?
H39A C53 H39C 93.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.2 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H58B 87.0 . . ?
H49A C49 H58B 39.7 . . ?
H49B C49 H58B 149.1 . . ?
H49C C49 H58B 87.8 . . ?
C48 C49 H58C 118.8 . . ?
H49A C49 H58C 109.3 . . ?
H49B C49 H58C 99.5 . . ?
H49C C49 H58C 11.4 . . ?
H58B C49 H58C 94.3 . . ?
C48 C52 H52A 109.4 . . ?
C48 C52 H52B 109.4 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.7 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C52 H50A 98.5 . . ?
H52A C52 H50A 64.3 . . ?
H52B C52 H50A 151.6 . . ?
H52C C52 H50A 53.7 . . ?
C48 C52 H50B 104.5 . . ?
H52A C52 H50B 132.9 . . ?
H52B C52 H50B 88.3 . . ?
H52C C52 H50B 26.0 . . ?
H50A C52 H50B 79.3 . . ?
C48 C52 H48 37.9 . . ?
H52A C52 H48 88.5 . . ?
H52B C52 H48 88.2 . . ?
H52C C52 H48 147.6 . . ?
H50A C52 H48 118.2 . . ?
H50B C52 H48 136.7 . . ?
C38 C39 H53B 116.2 . . ?
C38 C39 H53C 88.9 . . ?
H53B C39 H53C 104.0 . . ?
C38 C39 H39A 109.3 . . ?
H53B C39 H39A 7.1 . . ?
H53C C39 H39A 103.1 . . ?
C38 C39 H39B 109.5 . . ?
H53B C39 H39B 104.7 . . ?
H53C C39 H39B 133.7 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.7 . . ?
H53B C39 H39C 107.0 . . ?
H53C C39 H39C 26.3 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C48 C50 H52C 121.9 . . ?
C48 C50 H50A 109.3 . . ?
H52C C50 H50A 78.2 . . ?
C48 C50 H50B 109.6 . . ?
H52C C50 H50B 31.3 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H52C C50 H50C 122.1 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 C51 H40B 108.0 . . ?
C38 C51 H40C 98.4 . . ?
H40B C51 H40C 76.6 . . ?
C38 C51 H51A 109.4 . . ?
H40B C51 H51A 128.5 . . ?
H40C C51 H51A 64.0 . . ?
C38 C51 H51B 109.6 . . ?
H40B C51 H51B 22.6 . . ?
H40C C51 H51B 54.0 . . ?
H51A C51 H51B 109.5 . . ?
C38 C51 H51C 109.4 . . ?
H40B C51 H51C 89.7 . . ?
H40C C51 H51C 151.7 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C58 H49A 98.6 . . ?
C48 C58 H49C 117.9 . . ?
H49A C58 H49C 89.5 . . ?
C48 C58 H58A 109.4 . . ?
H49A C58 H58A 147.1 . . ?
H49C C58 H58A 92.2 . . ?
C48 C58 H58B 109.5 . . ?
H49A C58 H58B 42.5 . . ?
H49C C58 H58B 116.7 . . ?
H58A C58 H58B 109.5 . . ?
C48 C58 H58C 109.5 . . ?
H49A C58 H58C 75.4 . . ?
H49C C58 H58C 17.3 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C33 C41 C42 114.0(4) . . ?
C33 C41 C43 110.4(4) . . ?
C42 C41 C43 109.7(4) . . ?
C33 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
C43 C41 H41 107.5 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.4 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C46 110.2(3) . . ?
N5 C44 C45 109.2(4) . . ?
C46 C44 C45 109.9(4) . . ?
N5 C44 H44 109.2 . . ?
C46 C44 H44 109.2 . . ?
C45 C44 H44 109.1 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.4 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 N5 111.5(3) . . ?
N4 C47 B1 124.9(4) . . ?
N5 C47 B1 123.4(4) . . ?
N4 C47 Sc1 56.2(2) . . ?
N5 C47 Sc1 55.6(2) . . ?
B1 C47 Sc1 178.5(3) . . ?
C58 C48 N4 115.7(5) . . ?
C58 C48 C52 130.4(7) . . ?
N4 C48 C52 112.2(5) . . ?
C58 C48 C49 36.0(5) . . ?
N4 C48 C49 110.0(6) . . ?
C52 C48 C49 113.9(7) . . ?
C58 C48 C50 111.4(7) . . ?
N4 C48 C50 104.5(5) . . ?
C52 C48 C50 42.0(5) . . ?
C49 C48 C50 79.8(6) . . ?
C58 C48 H48 99.4 . . ?
N4 C48 H48 110.7 . . ?
C52 C48 H48 74.6 . . ?
C49 C48 H48 130.3 . . ?
C50 C48 H48 115.5 . . ?
N1 B1 N2 104.8(3) . . ?
N1 B1 C47 126.1(4) . . ?
N2 B1 C47 128.8(4) . . ?
C31 N1 B1 108.1(3) . . ?
C31 N1 C32 117.2(3) . . ?
B1 N1 C32 134.0(3) . . ?
C30 N2 C18 117.8(3) . . ?
C30 N2 B1 107.4(3) . . ?
C18 N2 B1 134.5(3) . . ?
C12 N3 Si1 121.8(3) . . ?
C12 N3 Sc1 134.9(3) . . ?
Si1 N3 Sc1 103.17(17) . . ?
C47 N4 C48 123.5(3) . . ?
C47 N4 Sc1 92.5(3) . . ?
C48 N4 Sc1 143.4(3) . . ?
C47 N5 C44 124.4(3) . . ?
C47 N5 Sc1 92.9(3) . . ?
C44 N5 Sc1 140.4(3) . . ?
N3 Si1 C1 95.56(18) . . ?
N3 Si1 C10 115.2(2) . . ?
C1 Si1 C10 113.3(2) . . ?
N3 Si1 C11 112.2(2) . . ?
C1 Si1 C11 115.0(2) . . ?
C10 Si1 C11 105.8(2) . . ?
N3 Si1 Sc1 42.52(12) . . ?
C1 Si1 Sc1 53.11(13) . . ?
C10 Si1 Sc1 125.57(17) . . ?
C11 Si1 Sc1 128.1(2) . . ?
N3 Sc1 N5 111.01(14) . . ?
N3 Sc1 N4 115.88(14) . . ?
N5 Sc1 N4 62.66(13) . . ?
N3 Sc1 C1 72.66(15) . . ?
N5 Sc1 C1 142.63(15) . . ?
N4 Sc1 C1 151.43(16) . . ?
N3 Sc1 C5 92.97(16) . . ?
N5 Sc1 C5 153.80(15) . . ?
N4 Sc1 C5 116.87(16) . . ?
C1 Sc1 C5 34.85(16) . . ?
N3 Sc1 C2 94.20(15) . . ?
N5 Sc1 C2 110.15(14) . . ?
N4 Sc1 C2 149.84(15) . . ?
C1 Sc1 C2 34.32(14) . . ?
C5 Sc1 C2 55.68(15) . . ?
N3 Sc1 C4 125.06(15) . . ?
N5 Sc1 C4 121.34(14) . . ?
N4 Sc1 C4 102.44(15) . . ?
C1 Sc1 C4 56.17(16) . . ?
C5 Sc1 C4 32.81(14) . . ?
C2 Sc1 C4 54.26(16) . . ?
N3 Sc1 C3 125.35(14) . . ?
N5 Sc1 C3 101.39(14) . . ?
N4 Sc1 C3 117.89(14) . . ?
C1 Sc1 C3 55.50(14) . . ?
C5 Sc1 C3 54.25(15) . . ?
C2 Sc1 C3 32.17(14) . . ?
C4 Sc1 C3 32.24(15) . . ?
N3 Sc1 C47 115.68(13) . . ?
N5 Sc1 C47 31.48(12) . . ?
N4 Sc1 C47 31.30(12) . . ?
C1 Sc1 C47 170.23(14) . . ?
C5 Sc1 C47 143.55(16) . . ?
C2 Sc1 C47 136.56(14) . . ?
C4 Sc1 C47 117.43(14) . . ?
C3 Sc1 C47 114.93(13) . . ?
N3 Sc1 Si1 34.31(10) . . ?
N5 Sc1 Si1 133.48(10) . . ?
N4 Sc1 Si1 144.33(10) . . ?
C1 Sc1 Si1 38.40(11) . . ?
C5 Sc1 Si1 63.95(13) . . ?
C2 Sc1 Si1 63.23(11) . . ?
C4 Sc1 Si1 92.99(11) . . ?
C3 Sc1 Si1 92.06(11) . . ?
C47 Sc1 Si1 149.45(10) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.059
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 981560'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            CGCSc2NO
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H67 B N5 O3 Sc Si'
_chemical_formula_sum            'C47 H67 B N5 O3 Sc Si'
_chemical_formula_weight         833.92

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'
Si Si 0.0817 0.0704 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   12.343(5)
_cell_length_b                   25.971(11)
_cell_length_c                   14.894(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.775(8)
_cell_angle_gamma                90.00
_cell_volume                     4750(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    256
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9159
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker SMART APEX diffractometer with a CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25080
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8347
_reflns_number_gt                6127
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0566P)²+1.2716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8347
_refine_ls_number_parameters     546
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.035
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.53946(3) 0.743504(15) 0.31015(3) 0.02553(12) Uani 1 1 d . . .
Si1 Si 0.55224(6) 0.85411(2) 0.37309(5) 0.03409(17) Uani 1 1 d . . .
N1 N 0.62784(15) 0.81329(7) 0.31333(12) 0.0300(4) Uani 1 1 d . . .
N2 N 0.64123(14) 0.56445(7) 0.19770(11) 0.0272(4) Uani 1 1 d . . .
N3 N 0.75529(15) 0.55557(6) 0.32710(12) 0.0280(4) Uani 1 1 d . . .
N4 N 0.64990(14) 0.64155(6) 0.30780(11) 0.0243(4) Uani 1 1 d . . .
N5 N 0.69743(16) 0.65998(7) 0.38172(12) 0.0318(4) Uani 1 1 d . . .
O1 O 0.57554(12) 0.66991(5) 0.25852(9) 0.0288(4) Uani 1 1 d . . .
O2 O 0.66450(13) 0.70603(5) 0.39811(10) 0.0345(4) Uani 1 1 d . . .
O3 O 0.48636(14) 0.75346(6) 0.16585(10) 0.0368(4) Uani 1 1 d . B .
B1 B 0.6806(2) 0.58937(9) 0.27847(16) 0.0254(5) Uani 1 1 d . . .
C1 C 0.44877(19) 0.80484(9) 0.39764(15) 0.0311(5) Uani 1 1 d . . .
C2 C 0.4770(2) 0.76214(9) 0.45659(15) 0.0349(6) Uani 1 1 d . . .
C3 C 0.4130(2) 0.71928(9) 0.42611(17) 0.0392(6) Uani 1 1 d . . .
C4 C 0.3431(2) 0.73464(9) 0.34997(17) 0.0399(6) Uani 1 1 d . . .
C5 C 0.36343(19) 0.78693(9) 0.33275(16) 0.0351(5) Uani 1 1 d . . .
C6 C 0.5588(2) 0.76237(11) 0.53877(16) 0.0485(7) Uani 1 1 d . . .
H6A H 0.5630 0.7279 0.5658 0.073 Uiso 1 1 calc R . .
H6B H 0.5363 0.7873 0.5827 0.073 Uiso 1 1 calc R . .
H6C H 0.6305 0.7721 0.5212 0.073 Uiso 1 1 calc R . .
C7 C 0.4143(3) 0.66624(11) 0.4686(2) 0.0619(9) Uani 1 1 d . . .
H7A H 0.3632 0.6654 0.5148 0.093 Uiso 1 1 calc R . .
H7B H 0.4879 0.6585 0.4963 0.093 Uiso 1 1 calc R . .
H7C H 0.3927 0.6405 0.4220 0.093 Uiso 1 1 calc R . .
C8 C 0.2521(2) 0.70208(12) 0.3058(2) 0.0632(9) Uani 1 1 d . . .
H8A H 0.2800 0.6677 0.2935 0.095 Uiso 1 1 calc R . .
H8B H 0.2227 0.7182 0.2491 0.095 Uiso 1 1 calc R . .
H8C H 0.1944 0.6991 0.3462 0.095 Uiso 1 1 calc R . .
C9 C 0.2981(2) 0.81844(11) 0.2618(2) 0.0537(7) Uani 1 1 d . . .
H9A H 0.2548 0.7955 0.2201 0.081 Uiso 1 1 calc R . .
H9B H 0.3476 0.8388 0.2283 0.081 Uiso 1 1 calc R . .
H9C H 0.2495 0.8416 0.2907 0.081 Uiso 1 1 calc R . .
C10 C 0.6320(2) 0.88216(12) 0.4744(2) 0.0598(8) Uani 1 1 d . . .
H10A H 0.6854 0.8569 0.5001 0.090 Uiso 1 1 calc R . .
H10B H 0.5826 0.8912 0.5195 0.090 Uiso 1 1 calc R . .
H10C H 0.6699 0.9132 0.4569 0.090 Uiso 1 1 calc R . .
C11 C 0.4907(2) 0.91183(10) 0.3108(2) 0.0567(8) Uani 1 1 d . . .
H11A H 0.5445 0.9397 0.3129 0.085 Uiso 1 1 calc R . .
H11B H 0.4267 0.9234 0.3392 0.085 Uiso 1 1 calc R . .
H11C H 0.4689 0.9025 0.2478 0.085 Uiso 1 1 calc R . .
C12 C 0.72746(19) 0.82332(8) 0.28050(14) 0.0296(5) Uani 1 1 d . . .
C13 C 0.7575(2) 0.87216(9) 0.25173(16) 0.0388(6) Uani 1 1 d . . .
H13 H 0.7076 0.8999 0.2537 0.047 Uiso 1 1 calc R . .
C14 C 0.8574(2) 0.88122(10) 0.22058(16) 0.0427(6) Uani 1 1 d . . .
H14 H 0.8748 0.9149 0.2016 0.051 Uiso 1 1 calc R . .
C15 C 0.9320(2) 0.84234(10) 0.21661(17) 0.0471(7) Uani 1 1 d . . .
H15 H 1.0007 0.8487 0.1951 0.056 Uiso 1 1 calc R . .
C16 C 0.9050(2) 0.79376(11) 0.2446(2) 0.0584(8) Uani 1 1 d . . .
H16 H 0.9555 0.7663 0.2421 0.070 Uiso 1 1 calc R . .
C17 C 0.8055(2) 0.78456(10) 0.27593(19) 0.0498(7) Uani 1 1 d . . .
H17 H 0.7893 0.7508 0.2951 0.060 Uiso 1 1 calc R . .
C18 C 0.83562(18) 0.56263(8) 0.40309(15) 0.0295(5) Uani 1 1 d . . .
C19 C 0.94165(19) 0.57565(8) 0.38604(16) 0.0350(6) Uani 1 1 d . . .
C20 C 1.0203(2) 0.57875(9) 0.46012(19) 0.0440(6) Uani 1 1 d . . .
H20 H 1.0932 0.5873 0.4509 0.053 Uiso 1 1 calc R . .
C21 C 0.9940(2) 0.56972(10) 0.54563(18) 0.0467(7) Uani 1 1 d . . .
H21 H 1.0490 0.5713 0.5950 0.056 Uiso 1 1 calc R . .
C22 C 0.8889(2) 0.55835(9) 0.56073(17) 0.0421(6) Uani 1 1 d . . .
H22 H 0.8720 0.5530 0.6208 0.050 Uiso 1 1 calc R . .
C23 C 0.8066(2) 0.55451(8) 0.49013(15) 0.0348(6) Uani 1 1 d . . .
C24 C 0.6906(2) 0.54142(10) 0.50648(16) 0.0414(6) Uani 1 1 d . . .
H24 H 0.6421 0.5534 0.4527 0.050 Uiso 1 1 calc R . .
C25 C 0.6546(3) 0.56866(13) 0.5886(2) 0.0675(9) Uani 1 1 d . . .
H25A H 0.6986 0.5566 0.6429 0.101 Uiso 1 1 calc R . .
H25B H 0.5777 0.5611 0.5936 0.101 Uiso 1 1 calc R . .
H25C H 0.6643 0.6059 0.5822 0.101 Uiso 1 1 calc R . .
C26 C 0.6762(3) 0.48308(11) 0.5138(2) 0.0608(8) Uani 1 1 d . . .
H26A H 0.6942 0.4666 0.4580 0.091 Uiso 1 1 calc R . .
H26B H 0.6005 0.4753 0.5233 0.091 Uiso 1 1 calc R . .
H26C H 0.7247 0.4700 0.5649 0.091 Uiso 1 1 calc R . .
C27 C 0.9687(2) 0.58866(9) 0.29213(17) 0.0408(6) Uani 1 1 d . . .
H27 H 0.9105 0.5734 0.2485 0.049 Uiso 1 1 calc R . .
C28 C 0.9661(2) 0.64721(10) 0.2784(2) 0.0525(7) Uani 1 1 d . . .
H28A H 0.8942 0.6605 0.2889 0.079 Uiso 1 1 calc R . .
H28B H 0.9809 0.6552 0.2165 0.079 Uiso 1 1 calc R . .
H28C H 1.0217 0.6633 0.3209 0.079 Uiso 1 1 calc R . .
C29 C 1.0774(3) 0.56651(13) 0.2703(2) 0.0673(9) Uani 1 1 d . . .
H29A H 1.1365 0.5817 0.3106 0.101 Uiso 1 1 calc R . .
H29B H 1.0885 0.5745 0.2075 0.101 Uiso 1 1 calc R . .
H29C H 1.0772 0.5291 0.2786 0.101 Uiso 1 1 calc R . .
C30 C 0.75880(19) 0.51098(8) 0.27462(15) 0.0336(5) Uani 1 1 d . . .
H30 H 0.8022 0.4815 0.2906 0.040 Uiso 1 1 calc R . .
C31 C 0.69237(19) 0.51603(8) 0.19914(16) 0.0333(5) Uani 1 1 d . . .
H31 H 0.6812 0.4907 0.1531 0.040 Uiso 1 1 calc R . .
C32 C 0.57806(18) 0.58183(8) 0.11687(14) 0.0287(5) Uani 1 1 d . . .
C33 C 0.47273(19) 0.56198(9) 0.09653(15) 0.0338(5) Uani 1 1 d . . .
C34 C 0.4173(2) 0.57615(11) 0.01487(18) 0.0489(7) Uani 1 1 d . . .
H34 H 0.3462 0.5629 -0.0012 0.059 Uiso 1 1 calc R . .
C35 C 0.4623(3) 0.60879(12) -0.04354(18) 0.0563(8) Uani 1 1 d . . .
H35 H 0.4226 0.6180 -0.0992 0.068 Uiso 1 1 calc R . .
C36 C 0.5654(2) 0.62814(11) -0.02111(16) 0.0497(7) Uani 1 1 d . . .
H36 H 0.5958 0.6508 -0.0619 0.060 Uiso 1 1 calc R . .
C37 C 0.6261(2) 0.61542(9) 0.05954(15) 0.0364(6) Uani 1 1 d . . .
C38 C 0.7398(2) 0.63644(10) 0.08181(18) 0.0453(7) Uani 1 1 d . . .
H38 H 0.7588 0.6317 0.1482 0.054 Uiso 1 1 calc R . .
C39 C 0.7476(3) 0.69393(11) 0.0626(2) 0.0682(9) Uani 1 1 d . . .
H39A H 0.7361 0.6998 -0.0026 0.102 Uiso 1 1 calc R . .
H39B H 0.8199 0.7065 0.0858 0.102 Uiso 1 1 calc R . .
H39C H 0.6919 0.7124 0.0923 0.102 Uiso 1 1 calc R . .
C40 C 0.8217(2) 0.60559(11) 0.0345(2) 0.0599(8) Uani 1 1 d . . .
H40A H 0.8207 0.5696 0.0543 0.090 Uiso 1 1 calc R . .
H40B H 0.8947 0.6199 0.0495 0.090 Uiso 1 1 calc R . .
H40C H 0.8026 0.6073 -0.0310 0.090 Uiso 1 1 calc R . .
C41 C 0.4200(2) 0.52933(10) 0.16391(18) 0.0428(6) Uani 1 1 d . . .
H41 H 0.4781 0.5078 0.1971 0.051 Uiso 1 1 calc R . .
C42 C 0.3313(3) 0.49305(12) 0.1212(2) 0.0702(9) Uani 1 1 d . . .
H42A H 0.2675 0.5132 0.0978 0.105 Uiso 1 1 calc R . .
H42B H 0.3105 0.4688 0.1668 0.105 Uiso 1 1 calc R . .
H42C H 0.3592 0.4740 0.0716 0.105 Uiso 1 1 calc R . .
C43 C 0.3737(3) 0.56459(12) 0.2318(2) 0.0665(9) Uani 1 1 d . . .
H43A H 0.4318 0.5865 0.2606 0.100 Uiso 1 1 calc R . .
H43B H 0.3428 0.5438 0.2779 0.100 Uiso 1 1 calc R . .
H43C H 0.3166 0.5862 0.2009 0.100 Uiso 1 1 calc R . .
C44 C 0.4179(2) 0.71662(10) 0.11251(16) 0.0447(6) Uani 1 1 d D B .
H44A H 0.3522 0.7082 0.1428 0.054 Uiso 1 1 calc R . .
H44B H 0.4584 0.6844 0.1037 0.054 Uiso 1 1 calc R . .
C45 C 0.3872(3) 0.74245(12) 0.0247(2) 0.0739(10) Uani 1 1 d D . .
H45A H 0.4222 0.7246 -0.0235 0.089 Uiso 1 1 calc R A 1
H45B H 0.3073 0.7405 0.0098 0.089 Uiso 1 1 calc R A 1
C46 C 0.4204(9) 0.7947(3) 0.0288(5) 0.088(3) Uani 0.50 1 d PD B 1
H46A H 0.3588 0.8175 0.0395 0.106 Uiso 0.50 1 calc PR B 1
H46B H 0.4496 0.8052 -0.0279 0.106 Uiso 0.50 1 calc PR B 1
C48 C 0.4780(6) 0.7759(3) 0.0143(4) 0.0524(19) Uani 0.50 1 d PD B 2
H48A H 0.4566 0.8043 -0.0283 0.063 Uiso 0.50 1 calc PR B 2
H48B H 0.5390 0.7566 -0.0081 0.063 Uiso 0.50 1 calc PR B 2
C47 C 0.5100(3) 0.79675(10) 0.10895(17) 0.0561(8) Uani 1 1 d D . .
H47A H 0.5831 0.7932 0.0878 0.067 Uiso 1 1 calc R B 1
H47B H 0.5068 0.8296 0.1422 0.067 Uiso 1 1 calc R B 1


_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
Sc1 N1 2.113(2) . ?
Sc1 O1 2.1242(16) . ?
Sc1 O2 2.1538(17) . ?
Sc1 O3 2.1983(17) . ?
Sc1 C1 2.405(2) . ?
Sc1 C2 2.434(2) . ?
Sc1 C5 2.501(2) . ?
Sc1 C3 2.522(2) . ?
Sc1 C4 2.563(3) . ?
Sc1 Si1 3.0209(14) . ?
Si1 N1 1.7189(19) . ?
Si1 C10 1.865(3) . ?
Si1 C1 1.870(2) . ?
Si1 C11 1.882(3) . ?
N1 C12 1.393(3) . ?
N2 C31 1.406(3) . ?
N2 B1 1.409(3) . ?
N2 C32 1.439(3) . ?
N3 C30 1.400(3) . ?
N3 B1 1.418(3) . ?
N3 C18 1.439(3) . ?
N4 N5 1.287(2) . ?
N4 O1 1.337(2) . ?
N4 B1 1.485(3) . ?
N5 O2 1.294(2) . ?
O3 C47 1.455(3) . ?
O3 C44 1.458(3) . ?
C1 C5 1.434(3) . ?
C1 C2 1.436(3) . ?
C2 C3 1.413(3) . ?
C2 C6 1.507(3) . ?
C3 C4 1.412(4) . ?
C3 C7 1.515(3) . ?
C4 C5 1.409(3) . ?
C4 C8 1.503(4) . ?
C5 C9 1.505(3) . ?
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 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 . ?
C12 C17 1.399(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.395(3) . ?
C18 C19 1.399(3) . ?
C19 C20 1.397(3) . ?
C19 C27 1.509(3) . ?
C20 C21 1.365(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.515(4) . ?
C24 C25 1.517(4) . ?
C24 C26 1.531(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.526(4) . ?
C27 C28 1.534(3) . ?
C27 H27 1.0000 . ?
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 C31 1.330(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.394(3) . ?
C32 C33 1.403(3) . ?
C33 C34 1.384(3) . ?
C33 C41 1.510(3) . ?
C34 C35 1.371(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.511(4) . ?
C38 C40 1.518(4) . ?
C38 C39 1.525(4) . ?
C38 H38 1.0000 . ?
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 C43 1.518(4) . ?
C41 C42 1.534(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.485(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.417(7) . ?
C45 C48 1.440(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.544(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 C47 1.524(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 O1 130.78(7) . . ?
N1 Sc1 O2 92.13(7) . . ?
O1 Sc1 O2 69.52(6) . . ?
N1 Sc1 O3 91.35(6) . . ?
O1 Sc1 O3 78.73(6) . . ?
O2 Sc1 O3 140.60(6) . . ?
N1 Sc1 C1 71.77(8) . . ?
O1 Sc1 C1 156.68(7) . . ?
O2 Sc1 C1 108.29(7) . . ?
O3 Sc1 C1 110.04(7) . . ?
N1 Sc1 C2 91.08(8) . . ?
O1 Sc1 C2 126.88(7) . . ?
O2 Sc1 C2 79.45(8) . . ?
O3 Sc1 C2 139.70(8) . . ?
C1 Sc1 C2 34.51(8) . . ?
N1 Sc1 C5 93.66(8) . . ?
O1 Sc1 C5 132.16(7) . . ?
O2 Sc1 C5 134.51(7) . . ?
O3 Sc1 C5 84.32(7) . . ?
C1 Sc1 C5 33.91(8) . . ?
C2 Sc1 C5 55.38(8) . . ?
N1 Sc1 C3 123.53(8) . . ?
O1 Sc1 C3 100.97(7) . . ?
O2 Sc1 C3 85.75(8) . . ?
O3 Sc1 C3 123.69(8) . . ?
C1 Sc1 C3 55.95(8) . . ?
C2 Sc1 C3 33.08(8) . . ?
C5 Sc1 C3 54.13(8) . . ?
N1 Sc1 C4 124.74(8) . . ?
O1 Sc1 C4 103.92(7) . . ?
O2 Sc1 C4 117.08(8) . . ?
O3 Sc1 C4 92.35(8) . . ?
C1 Sc1 C4 55.35(8) . . ?
C2 Sc1 C4 54.43(8) . . ?
C5 Sc1 C4 32.29(8) . . ?
C3 Sc1 C4 32.22(8) . . ?
N1 Sc1 Si1 33.58(5) . . ?
O1 Sc1 Si1 164.09(5) . . ?
O2 Sc1 Si1 103.24(5) . . ?
O3 Sc1 Si1 101.11(4) . . ?
C1 Sc1 Si1 38.23(6) . . ?
C2 Sc1 Si1 62.89(6) . . ?
C5 Sc1 Si1 63.15(6) . . ?
C3 Sc1 Si1 92.37(6) . . ?
C4 Sc1 Si1 91.99(6) . . ?
N1 Si1 C10 112.96(12) . . ?
N1 Si1 C1 95.52(10) . . ?
C10 Si1 C1 115.11(12) . . ?
N1 Si1 C11 116.69(12) . . ?
C10 Si1 C11 103.99(15) . . ?
C1 Si1 C11 113.06(13) . . ?
N1 Si1 Sc1 42.85(6) . . ?
C10 Si1 Sc1 129.00(11) . . ?
C1 Si1 Sc1 52.74(7) . . ?
C11 Si1 Sc1 126.76(10) . . ?
C12 N1 Si1 127.65(15) . . ?
C12 N1 Sc1 128.65(14) . . ?
Si1 N1 Sc1 103.57(9) . . ?
C31 N2 B1 106.37(18) . . ?
C31 N2 C32 119.85(17) . . ?
B1 N2 C32 132.96(18) . . ?
C30 N3 B1 106.37(18) . . ?
C30 N3 C18 119.12(17) . . ?
B1 N3 C18 133.14(18) . . ?
N5 N4 O1 119.58(17) . . ?
N5 N4 B1 118.90(17) . . ?
O1 N4 B1 121.51(16) . . ?
N4 N5 O2 112.35(17) . . ?
N4 O1 Sc1 117.01(11) . . ?
N5 O2 Sc1 121.48(12) . . ?
C47 O3 C44 109.20(18) . . ?
C47 O3 Sc1 127.07(14) . . ?
C44 O3 Sc1 123.72(14) . . ?
N2 B1 N3 107.62(19) . . ?
N2 B1 N4 126.5(2) . . ?
N3 B1 N4 125.9(2) . . ?
C5 C1 C2 106.2(2) . . ?
C5 C1 Si1 124.07(17) . . ?
C2 C1 Si1 121.32(18) . . ?
C5 C1 Sc1 76.72(13) . . ?
C2 C1 Sc1 73.86(13) . . ?
Si1 C1 Sc1 89.03(9) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 C6 124.9(2) . . ?
C1 C2 C6 126.5(2) . . ?
C3 C2 Sc1 76.87(14) . . ?
C1 C2 Sc1 71.63(13) . . ?
C6 C2 Sc1 118.81(16) . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 C7 124.9(2) . . ?
C2 C3 C7 126.9(3) . . ?
C4 C3 Sc1 75.50(14) . . ?
C2 C3 Sc1 70.04(13) . . ?
C7 C3 Sc1 122.09(17) . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 C8 127.0(3) . . ?
C3 C4 C8 124.2(2) . . ?
C5 C4 Sc1 71.42(13) . . ?
C3 C4 Sc1 72.28(14) . . ?
C8 C4 Sc1 129.17(18) . . ?
C4 C5 C1 108.8(2) . . ?
C4 C5 C9 124.0(2) . . ?
C1 C5 C9 127.0(2) . . ?
C4 C5 Sc1 76.29(14) . . ?
C1 C5 Sc1 69.37(12) . . ?
C9 C5 Sc1 124.18(17) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C17 121.2(2) . . ?
N1 C12 C13 123.1(2) . . ?
C17 C12 C13 115.6(2) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 118.4(2) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 122.2(2) . . ?
C16 C17 H17 118.9 . . ?
C12 C17 H17 118.9 . . ?
C23 C18 C19 122.5(2) . . ?
C23 C18 N3 119.3(2) . . ?
C19 C18 N3 118.1(2) . . ?
C20 C19 C18 117.3(2) . . ?
C20 C19 C27 121.3(2) . . ?
C18 C19 C27 121.3(2) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 121.6(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 117.1(2) . . ?
C22 C23 C24 121.7(2) . . ?
C18 C23 C24 121.2(2) . . ?
C23 C24 C25 112.5(2) . . ?
C23 C24 C26 110.6(2) . . ?
C25 C24 C26 111.0(2) . . ?
C23 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 113.2(2) . . ?
C19 C27 C28 110.0(2) . . ?
C29 C27 C28 110.6(2) . . ?
C19 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N3 109.83(19) . . ?
C31 C30 H30 125.1 . . ?
N3 C30 H30 125.1 . . ?
C30 C31 N2 109.81(19) . . ?
C30 C31 H31 125.1 . . ?
N2 C31 H31 125.1 . . ?
C37 C32 C33 122.7(2) . . ?
C37 C32 N2 118.7(2) . . ?
C33 C32 N2 118.5(2) . . ?
C34 C33 C32 117.2(2) . . ?
C34 C33 C41 121.7(2) . . ?
C32 C33 C41 121.0(2) . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 119.7(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 116.9(2) . . ?
C36 C37 C38 120.8(2) . . ?
C32 C37 C38 122.3(2) . . ?
C37 C38 C40 110.8(2) . . ?
C37 C38 C39 112.8(2) . . ?
C40 C38 C39 111.8(2) . . ?
C37 C38 H38 107.0 . . ?
C40 C38 H38 107.0 . . ?
C39 C38 H38 107.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 C43 108.7(2) . . ?
C33 C41 C42 114.0(2) . . ?
C43 C41 C42 110.3(2) . . ?
C33 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O3 C44 C45 105.4(2) . . ?
O3 C44 H44A 110.7 . . ?
C45 C44 H44A 110.7 . . ?
O3 C44 H44B 110.7 . . ?
C45 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C46 C45 C48 37.0(4) . . ?
C46 C45 C44 110.3(4) . . ?
C48 C45 C44 103.6(3) . . ?
C46 C45 H45A 109.6 . . ?
C48 C45 H45A 78.7 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C48 C45 H45B 140.8 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 C47 104.3(4) . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
C45 C48 C47 104.3(5) . . ?
C45 C48 H48A 110.9 . . ?
C47 C48 H48A 110.9 . . ?
C45 C48 H48B 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
O3 C47 C48 102.5(3) . . ?
O3 C47 C46 104.7(4) . . ?
C48 C47 C46 34.3(4) . . ?
O3 C47 H47A 110.8 . . ?
C48 C47 H47A 80.3 . . ?
C46 C47 H47A 110.8 . . ?
O3 C47 H47B 110.8 . . ?
C48 C47 H47B 138.5 . . ?
C46 C47 H47B 110.8 . . ?
H47A C47 H47B 108.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.046
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 981564'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
_audit_creation_date             2014-07-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C43 H59 B Cl N3 Sc Si 1-,C12 H30 O6 Li 1+,C4 H10 O2,C6 H6'
_chemical_formula_sum            'C65 H105 B Cl Li N3 O8 Sc Si'
_chemical_formula_weight         1182.76
_chemical_melting_point          ?

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 988055'

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3886(14)
_cell_length_b                   17.623(2)
_cell_length_c                   17.974(2)
_cell_angle_alpha                66.157(2)
_cell_angle_beta                 85.712(2)
_cell_angle_gamma                76.132(2)
_cell_volume                     3483.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    258
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18555
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.239
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7546
_reflns_number_total             12104
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         12104
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0949
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1910P)²+2.2850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2712
_refine_ls_wR_factor_ref         0.3139
_refine_special_details          
;
 In the cation, all three DME ligands are disordered around the Li1 
atom. H atoms at C(56), C(57) and C(70) (which are the superpositions of 
 methyl and methylene carbons) were partly ignored. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C68
 1.4 with sigma of 0.02
 O1-C55
 1.4 with sigma of 0.02
 O4B-C61
 1.4 with sigma of 0.02
 O4B-C60
 1.4 with sigma of 0.02
 O10-C78
 1.4 with sigma of 0.02
 C69-C71
 1.5 with sigma of 0.02
 O8-C70
 1.4 with sigma of 0.02
 O8-C71
 1.4 with sigma of 0.02
 O3-C59
 1.5 with sigma of 0.02
 O3-C58
 1.4 with sigma of 0.02
 C57-C58
 1.4 with sigma of 0.02
 C48-C49
 1.4 with sigma of 0.02
 C45-C46
 1.4 with sigma of 0.02
 C46-C47
 1.4 with sigma of 0.02
 O5-C72
 1.45 with sigma of 0.02
 O5-C72
 1.45 with sigma of 0.02
 C70-C73
 1.53 with sigma of 0.02
 O4-C73
 1.4 with sigma of 0.02
 Li1-C71
 2.4 with sigma of 0.02
 O3-Li1 \\sim O7-Li1
 with sigma of 0.02
 O4B-C60 \\sim O4A-C61
 with sigma of 0.02
 O4B-C62 \\sim O4A-C62
 with sigma of 0.02
 O4A-Li1 \\sim O4B-Li1
 with sigma of 0.02
 O5-Li1 \\sim O6-Li1
 with sigma of 0.02
 O5-C72 \\sim O4-C54B
 with sigma of 0.02
 O1-C54A \\sim O4-C54B
 with sigma of 0.02
 O1-Li1 \\sim O4-Li1 \\sim O8-Li1 \\sim O5-Li1 \\sim O4B-Li1 \\sim O4A-Li1
\\sim O3-Li1 \\sim O7-Li1 \\sim O6-
 Li1 \\sim O5-Li1
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uiso(C68) = Uiso(C69) = Uiso(C71)
Uanis(C45) = Uanis(C47) = Uanis(C48)
Uiso(O1) = Uiso(O4)
Uiso(O5) = Uiso(O8)
Uiso(C73) = Uiso(C54A)
4. Rigid body (RIGU) restrains
 C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.5) O5(0.5) O7(0.5) O8(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 H62C(0.5) H62D(0.5) H62A(0.5) H62B(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
 H63D(0.5) C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C68(0.5) H68A(0.5) H68B(0.5)
 H68C(0.5) C69(0.5) H69A(0.5) H69B(0.5) C71(0.5) H71A(0.5) H71B(0.5) O3(0.5)
 O6(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C58(0.5) H58A(0.5) H58B(0.5)
 C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) O4B(0.5) C54B(0.5) H54A(0.5) H54B(0.5)
 H54C(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C61(0.5) H61A(0.5) H61B(0.5)
 H61C(0.5) C53(0.7) H53A(0.7) H53B(0.7) H53C(0.7) C78(0.3) H78A(0.3) H78B(0.3)
 H78C(0.3) O4A(0.5) O4(0.5) O5(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5)
 C54A(0.5) H54D(0.5) H54E(0.5) H54F(0.5) C73(0.5) H73A(0.5) H73B(0.5)
6.a Riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42), C43(H43A,H43B,H43C), C50(H50A,H50B),
  C51(H51A,H51B), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C78(H78A,H78B,H78C)
6.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C62(H62C,H62D), C62(H62A,
 H62B), C63(H63A,H63B), C63(H63C,H63D), C69(H69A,H69B), C71(H71A,H71B),
 C58(H58A,H58B), C73(H73A,H73B)
6.c Me refined with riding coordinates:
 C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C59(H59A,H59B,
 H59C), C54B(H54A,H54B,H54C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C72(H72A,H72B,H72C), C54A(H54D,H54E,H54F)
6.d Aromatic/amide H refined with riding coordinates:
 C46(H46), C45(H45), C44(H44), C48(H48), C47(H47), C49(H49)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Sc1 Sc 0.65537(7) 0.83770(5) 0.32697(5) 0.0352(3) Uani 1 1 d . . . . .
Si1 Si 0.48996(11) 0.79185(9) 0.46183(9) 0.0445(4) Uani 1 1 d . . . . .
B1 B 0.7543(4) 0.7538(3) 0.2482(3) 0.0344(11) Uani 1 1 d . . . . .
Cl1 Cl 0.79857(10) 0.90263(8) 0.34045(9) 0.0522(4) Uani 1 1 d . . . . .
Li1 Li 0.9608(8) 0.8335(6) 0.7076(6) 0.066(3) Uiso 1 1 d D . . . .
N1 N 0.7401(3) 0.6783(2) 0.2369(2) 0.0353(8) Uani 1 1 d . . . . .
N2 N 0.8663(3) 0.7578(2) 0.2156(2) 0.0367(9) Uani 1 1 d . . . . .
N3 N 0.6291(3) 0.7544(2) 0.4478(2) 0.0386(9) Uani 1 1 d . . . . .
O1 O 1.0058(12) 0.9428(9) 0.6211(9) 0.129(3) Uiso 0.5 1 d D . P A 1
O2 O 0.8467(7) 0.9328(5) 0.7264(5) 0.141(2) Uiso 1 1 d . . . . .
O5 O 1.0840(10) 0.7514(8) 0.6612(8) 0.111(2) Uiso 0.5 1 d D . P A 1
O7 O 0.9170(11) 0.7300(8) 0.8128(8) 0.119(4) Uiso 0.5 1 d D . P A 1
O8 O 1.0978(11) 0.8233(9) 0.7769(9) 0.111(2) Uiso 0.5 1 d D . P A 1
C55 C 0.9599(13) 1.0198(9) 0.6278(10) 0.088(4) Uiso 0.5 1 d D . P A 1
H55A H 0.9491 1.0681 0.5739 0.105 Uiso 0.5 1 calc R . P A 1
H55B H 1.0067 1.0306 0.6631 0.105 Uiso 0.5 1 calc R . P A 1
C56 C 0.8461(10) 1.0044(8) 0.6677(7) 0.154(5) Uani 1 1 d . . . . .
H56A H 0.8146 1.0498 0.6875 0.185 Uiso 1 1 calc R . . A .
H56B H 0.7947 1.0115 0.6245 0.185 Uiso 1 1 calc R . . A .
C57 C 0.7574(6) 0.9279(7) 0.7690(6) 0.115(3) Uani 1 1 d D . . . .
H57A H 0.7035 0.9837 0.7459 0.138 Uiso 1 1 calc R . . B .
H57B H 0.7767 0.9179 0.8252 0.138 Uiso 1 1 calc R . . B .
C62 C 0.9224(10) 0.7820(7) 0.5766(7) 0.144(4) Uani 1 1 d . . . . .
H62C H 0.9330 0.8037 0.5171 0.173 Uiso 0.5 1 calc R . P A 2
H62D H 0.8639 0.7493 0.5886 0.173 Uiso 0.5 1 calc R . P A 2
H62A H 0.9393 0.8312 0.5294 0.173 Uiso 0.5 1 calc R . P A 1
H62B H 0.8783 0.7536 0.5569 0.173 Uiso 0.5 1 calc R . P A 1
C63 C 1.0262(10) 0.7220(8) 0.6160(8) 0.162(5) Uani 1 1 d . . . . .
H63A H 1.0090 0.6671 0.6531 0.195 Uiso 0.5 1 calc R . P A 1
H63B H 1.0757 0.7112 0.5738 0.195 Uiso 0.5 1 calc R . P A 1
H63C H 1.0914 0.7465 0.5936 0.195 Uiso 0.5 1 calc R . P A 2
H63D H 1.0356 0.6678 0.6092 0.195 Uiso 0.5 1 calc R . P A 2
C64 C 1.1793(16) 0.6906(13) 0.7019(12) 0.117(6) Uiso 0.5 1 d . . P A 1
H64A H 1.2162 0.7133 0.7320 0.175 Uiso 0.5 1 calc R . P A 1
H64B H 1.1580 0.6386 0.7400 0.175 Uiso 0.5 1 calc R . P A 1
H64C H 1.2304 0.6774 0.6622 0.175 Uiso 0.5 1 calc R . P A 1
C68 C 0.870(3) 0.6671(18) 0.811(2) 0.198(7) Uiso 0.5 1 d D . P A 1
H68A H 0.8241 0.6899 0.7610 0.297 Uiso 0.5 1 calc R . P A 1
H68B H 0.9295 0.6188 0.8109 0.297 Uiso 0.5 1 calc R . P A 1
H68C H 0.8242 0.6481 0.8583 0.297 Uiso 0.5 1 calc R . P A 1
C69 C 0.988(3) 0.7021(19) 0.885(2) 0.198(7) Uiso 0.5 1 d D . P A 1
H69A H 1.0492 0.6513 0.8934 0.237 Uiso 0.5 1 calc R . P A 1
H69B H 0.9471 0.6960 0.9360 0.237 Uiso 0.5 1 calc R . P A 1
C71 C 1.023(3) 0.787(2) 0.8436(11) 0.198(7) Uiso 0.5 1 d D . P A 1
H71A H 0.9513 0.8288 0.8265 0.237 Uiso 0.5 1 calc R . P A 1
H71B H 1.0506 0.7948 0.8896 0.237 Uiso 0.5 1 calc R . P A 1
C70 C 1.1361(12) 0.8697(9) 0.8009(9) 0.174(5) Uani 1 1 d D . . . .
O3 O 0.8036(15) 0.8031(15) 0.7714(13) 0.208(8) Uiso 0.5 1 d D . P A 2
O6 O 1.0092(12) 0.7070(8) 0.7145(9) 0.126(4) Uiso 0.5 1 d . . P A 2
C67 C 1.089(3) 0.648(2) 0.782(2) 0.198(12) Uiso 0.5 1 d . . P A 2
H67A H 1.0598 0.6513 0.8331 0.296 Uiso 0.5 1 calc R . P A 2
H67B H 1.0991 0.5900 0.7857 0.296 Uiso 0.5 1 calc R . P A 2
H67C H 1.1604 0.6648 0.7714 0.296 Uiso 0.5 1 calc R . P A 2
C58 C 0.7056(18) 0.8648(13) 0.7725(16) 0.154(9) Uiso 0.5 1 d D . P A 2
H58A H 0.6558 0.8835 0.7247 0.185 Uiso 0.5 1 calc R . P A 2
H58B H 0.6639 0.8441 0.8231 0.185 Uiso 0.5 1 calc R . P A 2
C59 C 0.757(3) 0.7308(19) 0.769(2) 0.205(13) Uiso 0.5 1 d D . P A 2
H59A H 0.8182 0.6843 0.7685 0.307 Uiso 0.5 1 calc R . P A 2
H59B H 0.7127 0.7096 0.8179 0.307 Uiso 0.5 1 calc R . P A 2
H59C H 0.7094 0.7523 0.7206 0.307 Uiso 0.5 1 calc R . P A 2
O4B O 0.8823(8) 0.8507(7) 0.5958(6) 0.086(3) Uiso 0.5 1 d D . P A 2
O9 O 0.1437(5) 0.6882(4) 0.0757(4) 0.1039(17) Uani 1 1 d . . . . .
O10 O 0.1498(9) 0.5447(5) 0.0349(5) 0.168(4) Uani 1 1 d D . . . .
C1 C 0.4639(4) 0.8808(3) 0.3600(3) 0.0437(12) Uani 1 1 d . . . . .
C2 C 0.4573(4) 0.8692(3) 0.2857(3) 0.0457(12) Uani 1 1 d . . . . .
C3 C 0.4975(4) 0.9330(3) 0.2208(3) 0.0474(12) Uani 1 1 d . . . . .
C4 C 0.5293(4) 0.9859(3) 0.2538(3) 0.0487(13) Uani 1 1 d . . . . .
C5 C 0.5082(4) 0.9550(3) 0.3376(3) 0.0455(12) Uani 1 1 d . . . . .
C6 C 0.4124(4) 0.8017(4) 0.2768(4) 0.0585(15) Uani 1 1 d . . . . .
H6A H 0.3942 0.8185 0.2193 0.088 Uiso 1 1 d R . . . .
H6B H 0.3451 0.7947 0.3088 0.088 Uiso 1 1 d R . . . .
H6C H 0.4684 0.7477 0.2963 0.088 Uiso 1 1 d R . . . .
C7 C 0.4955(5) 0.9486(4) 0.1331(3) 0.0636(16) Uani 1 1 d . . . . .
H7A H 0.5379 0.8974 0.1262 0.095 Uiso 1 1 d R . . . .
H7B H 0.5288 0.9968 0.1011 0.095 Uiso 1 1 d R . . . .
H7C H 0.4184 0.9613 0.1143 0.095 Uiso 1 1 d R . . . .
C8 C 0.5729(6) 1.0642(4) 0.2053(4) 0.0700(17) Uani 1 1 d . . . . .
H8A H 0.5337 1.1106 0.2211 0.105 Uiso 1 1 d R . . . .
H8B H 0.5602 1.0811 0.1470 0.105 Uiso 1 1 d R . . . .
H8C H 0.6527 1.0522 0.2167 0.105 Uiso 1 1 d R . . . .
C9 C 0.5310(5) 0.9952(3) 0.3924(4) 0.0565(14) Uani 1 1 d . . . . .
H9A H 0.5881 0.9551 0.4334 0.085 Uiso 1 1 d R . . . .
H9B H 0.4623 1.0097 0.4195 0.085 Uiso 1 1 d R . . . .
H9C H 0.5569 1.0471 0.3602 0.085 Uiso 1 1 d R . . . .
C10 C 0.4015(5) 0.7127(4) 0.4834(4) 0.0644(16) Uani 1 1 d . . . . .
H10A H 0.4238 0.6809 0.4488 0.097 Uiso 1 1 d R . . . .
H10B H 0.3233 0.7431 0.4718 0.097 Uiso 1 1 d R . . . .
H10C H 0.4109 0.6730 0.5408 0.097 Uiso 1 1 d R . . . .
C11 C 0.4602(6) 0.8299(4) 0.5465(4) 0.0700(17) Uani 1 1 d . . . . .
H11A H 0.4536 0.7818 0.5976 0.105 Uiso 1 1 d R . . . .
H11B H 0.3905 0.8736 0.5343 0.105 Uiso 1 1 d R . . . .
H11C H 0.5213 0.8540 0.5517 0.105 Uiso 1 1 d R . . . .
C12 C 0.7047(4) 0.6906(3) 0.5056(3) 0.0417(11) Uani 1 1 d . . . . .
C13 C 0.8142(4) 0.6636(3) 0.4829(3) 0.0479(12) Uani 1 1 d . . . . .
H13 H 0.8350 0.6908 0.4283 0.057 Uiso 1 1 d R . . . .
C14 C 0.6807(5) 0.6494(4) 0.5876(3) 0.0570(14) Uani 1 1 d . . . . .
H14 H 0.6084 0.6653 0.6062 0.068 Uiso 1 1 d R . . . .
C15 C 0.8918(5) 0.5990(3) 0.5379(4) 0.0600(15) Uani 1 1 d . . . . .
H15 H 0.9641 0.5815 0.5202 0.072 Uiso 1 1 d R . . . .
C16 C 0.8657(5) 0.5594(4) 0.6182(4) 0.0698(19) Uani 1 1 d . . . . .
H16 H 0.9191 0.5155 0.6566 0.084 Uiso 1 1 d R . . . .
C17 C 0.7595(6) 0.5855(4) 0.6415(4) 0.0689(17) Uani 1 1 d . . . . .
H17 H 0.7404 0.5590 0.6967 0.083 Uiso 1 1 d R . . . .
C18 C 0.9103(4) 0.6900(3) 0.1921(3) 0.0456(12) Uani 1 1 d . . . . .
H18 H 0.9822 0.6790 0.1709 0.055 Uiso 1 1 d R . . . .
C19 C 0.8362(4) 0.6433(3) 0.2041(3) 0.0427(11) Uani 1 1 d . . . . .
H19 H 0.8462 0.5941 0.1925 0.051 Uiso 1 1 d R . . . .
C20 C 0.6443(4) 0.6436(3) 0.2468(3) 0.0357(10) Uani 1 1 d . . . . .
C21 C 0.4582(4) 0.5773(3) 0.2649(3) 0.0528(13) Uani 1 1 d . . . . .
H21 H 0.3931 0.5559 0.2714 0.063 Uiso 1 1 d R . . . .
C22 C 0.5280(4) 0.5532(3) 0.3313(3) 0.0450(12) Uani 1 1 d . . . . .
H22 H 0.5120 0.5135 0.3828 0.054 Uiso 1 1 d R . . . .
C23 C 0.5749(4) 0.6671(3) 0.1791(3) 0.0446(12) Uani 1 1 d . . . . .
C24 C 0.4827(4) 0.6329(3) 0.1904(3) 0.0515(13) Uani 1 1 d . . . . .
H24 H 0.4357 0.6479 0.1449 0.062 Uiso 1 1 d R . . . .
C25 C 0.6216(4) 0.5855(3) 0.3234(3) 0.0372(10) Uani 1 1 d . . . . .
C26 C 0.6001(5) 0.7280(4) 0.0950(3) 0.0581(14) Uani 1 1 d . . . . .
H26 H 0.6480 0.7628 0.1023 0.070 Uiso 1 1 d R . . . .
C27 C 0.4944(6) 0.7891(4) 0.0465(4) 0.0740(19) Uani 1 1 d . . . . .
H27A H 0.5159 0.8319 -0.0035 0.111 Uiso 1 1 d R . . . .
H27B H 0.4502 0.8176 0.0794 0.111 Uiso 1 1 d R . . . .
H27C H 0.4501 0.7572 0.0326 0.111 Uiso 1 1 d R . . . .
C28 C 0.6652(6) 0.6801(5) 0.0453(4) 0.085(2) Uani 1 1 d . . . . .
H28A H 0.7369 0.6462 0.0725 0.128 Uiso 1 1 d R . . . .
H28B H 0.6777 0.7211 -0.0090 0.128 Uiso 1 1 d R . . . .
H28C H 0.6222 0.6423 0.0403 0.128 Uiso 1 1 d R . . . .
C29 C 0.7014(4) 0.5557(3) 0.3950(3) 0.0493(13) Uani 1 1 d . . . . .
H29 H 0.7341 0.6044 0.3895 0.059 Uiso 1 1 d R . . . .
C30 C 0.7967(5) 0.4837(5) 0.3935(4) 0.099(3) Uani 1 1 d . . . . .
H30A H 0.7661 0.4384 0.3909 0.148 Uiso 1 1 d R . . . .
H30B H 0.8438 0.4608 0.4426 0.148 Uiso 1 1 d R . . . .
H30C H 0.8411 0.5055 0.3453 0.148 Uiso 1 1 d R . . . .
C31 C 0.6466(5) 0.5266(3) 0.4778(3) 0.0513(13) Uani 1 1 d . . . . .
H31A H 0.6208 0.4751 0.4874 0.077 Uiso 1 1 d R . . . .
H31B H 0.5831 0.5720 0.4782 0.077 Uiso 1 1 d R . . . .
H31C H 0.7003 0.5142 0.5209 0.077 Uiso 1 1 d R . . . .
C32 C 0.9009(4) 0.8986(3) 0.1328(3) 0.0441(11) Uani 1 1 d . . . . .
C33 C 0.9306(4) 0.8193(3) 0.2001(3) 0.0379(10) Uani 1 1 d . . . . .
C34 C 0.9691(4) 0.9550(3) 0.1148(3) 0.0534(13) Uani 1 1 d . . . . .
H34 H 0.9499 1.0087 0.0701 0.064 Uiso 1 1 d R . . . .
C35 C 1.0259(4) 0.7992(3) 0.2472(3) 0.0386(10) Uani 1 1 d . . . . .
C36 C 1.0931(4) 0.8583(3) 0.2256(3) 0.0486(12) Uani 1 1 d . . . . .
H36 H 1.1585 0.8453 0.2570 0.058 Uiso 1 1 d R . . . .
C37 C 1.0650(5) 0.9347(3) 0.1602(3) 0.0552(14) Uani 1 1 d . . . . .
H37 H 1.1120 0.9736 0.1460 0.066 Uiso 1 1 d R . . . .
C38 C 1.0600(4) 0.7160(3) 0.3209(3) 0.0464(12) Uani 1 1 d . . . . .
H38 H 0.9989 0.6850 0.3318 0.056 Uiso 1 1 d R . . . .
C39 C 1.0759(5) 0.7332(4) 0.3964(3) 0.0554(14) Uani 1 1 d . . . . .
H39A H 1.1300 0.7688 0.3849 0.083 Uiso 1 1 d R . . . .
H39B H 1.1035 0.6788 0.4422 0.083 Uiso 1 1 d R . . . .
H39C H 1.0048 0.7626 0.4103 0.083 Uiso 1 1 d R . . . .
C40 C 1.1671(5) 0.6597(4) 0.3066(4) 0.0643(16) Uani 1 1 d . . . . .
H40A H 1.1587 0.6533 0.2557 0.096 Uiso 1 1 d R . . . .
H40B H 1.1809 0.6035 0.3518 0.096 Uiso 1 1 d R . . . .
H40C H 1.2298 0.6859 0.3026 0.096 Uiso 1 1 d R . . . .
C41 C 0.8192(6) 0.8768(4) 0.0210(4) 0.0752(19) Uani 1 1 d . . . . .
H41A H 0.8784 0.8966 -0.0159 0.113 Uiso 1 1 d R . . . .
H41B H 0.7508 0.8912 -0.0107 0.113 Uiso 1 1 d R . . . .
H41C H 0.8416 0.8149 0.0511 0.113 Uiso 1 1 d R . . . .
C42 C 0.7990(5) 0.9205(4) 0.0802(3) 0.0566(14) Uani 1 1 d . . . . .
H42 H 0.7390 0.8984 0.1170 0.068 Uiso 1 1 d R . . . .
C43 C 0.7545(5) 1.0170(4) 0.0338(4) 0.0698(17) Uani 1 1 d . . . . .
H43A H 0.7465 1.0451 0.0717 0.105 Uiso 1 1 d R . . . .
H43B H 0.6820 1.0279 0.0083 0.105 Uiso 1 1 d R . . . .
H43C H 0.8069 1.0395 -0.0084 0.105 Uiso 1 1 d R . . . .
C50 C 0.1903(13) 0.5382(8) 0.1034(7) 0.170(6) Uani 1 1 d . . . . .
H50A H 0.2505 0.4866 0.1285 0.204 Uiso 1 1 d R . . . .
H50B H 0.1264 0.5323 0.1401 0.204 Uiso 1 1 d R . . . .
C51 C 0.2201(8) 0.6189(9) 0.0956(7) 0.138(4) Uani 1 1 d . . . . .
H51A H 0.2508 0.6070 0.1495 0.166 Uiso 1 1 d R . . . .
H51B H 0.2812 0.6272 0.0564 0.166 Uiso 1 1 d R . . . .
C52 C 0.1800(7) 0.7632(5) 0.0658(5) 0.091(2) Uani 1 1 d . . . . .
H52A H 0.2192 0.7534 0.1154 0.136 Uiso 1 1 d R . . . .
H52B H 0.1141 0.8101 0.0558 0.136 Uiso 1 1 d R . . . .
H52C H 0.2295 0.7779 0.0196 0.136 Uiso 1 1 d R . . . .
C54B C 1.121(3) 0.848(3) 0.620(2) 0.259(18) Uiso 0.5 1 d . . P A 2
H54A H 1.0583 0.8547 0.5858 0.388 Uiso 0.5 1 calc R . P A 2
H54B H 1.1720 0.8824 0.5864 0.388 Uiso 0.5 1 calc R . P A 2
H54C H 1.1600 0.7882 0.6443 0.388 Uiso 0.5 1 calc R . P A 2
C60 C 0.7851(13) 0.9028(12) 0.5516(12) 0.114(6) Uiso 0.5 1 d D . P A 2
H60A H 0.7592 0.9513 0.5672 0.172 Uiso 0.5 1 calc R . P A 2
H60B H 0.8002 0.9238 0.4933 0.172 Uiso 0.5 1 calc R . P A 2
H60C H 0.7277 0.8701 0.5633 0.172 Uiso 0.5 1 calc R . P A 2
C61 C 0.7625(10) 0.8553(10) 0.5941(10) 0.086(4) Uiso 0.5 1 d D . P A 1
H61A H 0.7158 0.8769 0.6309 0.130 Uiso 0.5 1 calc R . P A 1
H61B H 0.7729 0.9033 0.5441 0.130 Uiso 0.5 1 calc R . P A 1
H61C H 0.7262 0.8186 0.5807 0.130 Uiso 0.5 1 calc R . P A 1
C53 C 0.113(3) 0.475(2) 0.027(2) 0.293(16) Uiso 0.7 1 d . . P C 1
H53A H 0.1731 0.4246 0.0516 0.440 Uiso 0.7 1 d R . P C 1
H53B H 0.1061 0.4894 -0.0312 0.440 Uiso 0.7 1 d R . P C 1
H53C H 0.0428 0.4639 0.0533 0.440 Uiso 0.7 1 d R . P C 1
C78 C 0.236(4) 0.521(4) -0.012(4) 0.23(3) Uiso 0.3 1 d D . P C 2
H78A H 0.2970 0.5038 0.0268 0.352 Uiso 0.3 1 d R . P C 2
H78B H 0.2571 0.5565 -0.0665 0.352 Uiso 0.3 1 d R . P C 2
H78C H 0.2199 0.4694 -0.0141 0.352 Uiso 0.3 1 d R . P C 2
C46 C 0.4148(10) 0.5706(6) 0.8269(6) 0.128(3) Uani 1 1 d D . . . .
H46 H 0.3954 0.5268 0.8164 0.153 Uiso 1 1 calc R . . . .
C45 C 0.4743(18) 0.6217(12) 0.7730(9) 0.245(6) Uani 1 1 d D . . . .
H45 H 0.4962 0.6153 0.7237 0.294 Uiso 1 1 calc R . . . .
C44 C 0.5018(17) 0.6807(11) 0.7899(8) 0.216(8) Uani 1 1 d . . . . .
H44 H 0.5407 0.7183 0.7499 0.260 Uiso 1 1 calc R . . . .
C48 C 0.4312(18) 0.6338(12) 0.9127(9) 0.245(6) Uani 1 1 d D . . . .
H48 H 0.4309 0.6283 0.9675 0.294 Uiso 1 1 calc R . . . .
C47 C 0.3824(19) 0.5815(11) 0.8960(9) 0.245(6) Uani 1 1 d D . . . .
H47 H 0.3290 0.5543 0.9305 0.294 Uiso 1 1 calc R . . . .
C49 C 0.4788(12) 0.6915(7) 0.8595(7) 0.149(4) Uani 1 1 d D . . . .
H49 H 0.4955 0.7366 0.8693 0.179 Uiso 1 1 calc R . . . .
O4A O 0.8639(5) 0.8093(5) 0.6311(4) 0.0482(17) Uiso 0.5 1 d . . P A 1
O4 O 1.0769(12) 0.8789(9) 0.6875(9) 0.129(3) Uiso 0.5 1 d D . P A 2
O5 O 1.0776(11) 0.7995(10) 0.8135(8) 0.111(2) Uiso 0.5 1 d . . P A 2
C72 C 1.010(3) 0.770(2) 0.8868(16) 0.192(12) Uiso 0.5 1 d D . P A 2
H72A H 0.9775 0.7251 0.8865 0.288 Uiso 0.5 1 calc R . P A 2
H72B H 1.0573 0.7487 0.9357 0.288 Uiso 0.5 1 calc R . P A 2
H72C H 0.9503 0.8184 0.8868 0.288 Uiso 0.5 1 calc R . P A 2
C54A C 1.1168(17) 0.9434(16) 0.5873(14) 0.144(5) Uiso 0.5 1 d . . P A 1
H54D H 1.1487 0.8889 0.5827 0.215 Uiso 0.5 1 calc R . P A 1
H54E H 1.1115 0.9900 0.5333 0.215 Uiso 0.5 1 calc R . P A 1
H54F H 1.1645 0.9516 0.6232 0.215 Uiso 0.5 1 calc R . P A 1
C73 C 1.1844(16) 0.8606(17) 0.7204(12) 0.144(5) Uiso 0.5 1 d D . P A 2
H73A H 1.2274 0.9035 0.6888 0.172 Uiso 0.5 1 calc R . P A 2
H73B H 1.2279 0.8024 0.7296 0.172 Uiso 0.5 1 calc R . P A 2


_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
Sc1 Si1 3.0323(17) . ?
Sc1 B1 2.501(5) . ?
Sc1 Cl1 2.4035(14) . ?
Sc1 N3 2.126(4) . ?
Sc1 C1 2.418(5) . ?
Sc1 C2 2.483(4) . ?
Sc1 C3 2.585(5) . ?
Sc1 C4 2.562(5) . ?
Sc1 C5 2.468(5) . ?
Si1 N3 1.731(4) . ?
Si1 C1 1.854(5) . ?
Si1 C10 1.879(6) . ?
Si1 C11 1.876(6) . ?
B1 N1 1.476(6) . ?
B1 N2 1.472(6) . ?
Li1 O1 2.098(18) . ?
Li1 O2 2.096(13) . ?
Li1 O5 2.201(16) . ?
Li1 O5 2.268(15) . ?
Li1 O7 2.174(16) . ?
Li1 O8 2.110(17) . ?
Li1 O3 2.249(19) . ?
Li1 O6 2.119(15) . ?
Li1 O4B 2.177(13) . ?
Li1 O4A 2.117(11) . ?
Li1 O4 1.755(18) . ?
N1 C19 1.408(6) . ?
N1 C20 1.429(6) . ?
N2 C18 1.402(6) . ?
N2 C33 1.422(6) . ?
N3 C12 1.385(6) . ?
O1 C55 1.391(14) . ?
O1 C54A 1.462(17) . ?
O2 C56 1.276(12) . ?
O2 C57 1.297(10) . ?
O5 C63 1.432(15) . ?
O5 C64 1.40(2) . ?
O5 C72 1.483(12) . ?
O7 C68 1.384(17) . ?
O7 C69 1.47(3) . ?
O8 C71 1.484(18) . ?
O8 C70 1.258(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.566(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.391(16) . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.467(13) . ?
C62 O4B 1.361(12) . ?
C62 O4A 1.350(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C63 O6 1.687(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C71 1.525(19) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C70 O5 1.512(19) . ?
C70 C73 1.578(16) . ?
O3 C58 1.428(17) . ?
O3 C59 1.535(17) . ?
O6 C67 1.48(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O4B C60 1.395(12) . ?
O9 C51 1.288(12) . ?
O9 C52 1.436(9) . ?
O10 C50 1.317(12) . ?
O10 C53 1.46(3) . ?
O10 C78 1.41(2) . ?
C1 C2 1.442(7) . ?
C1 C5 1.434(7) . ?
C2 C3 1.413(7) . ?
C2 C6 1.495(7) . ?
C3 C4 1.427(7) . ?
C3 C7 1.488(7) . ?
C4 C5 1.406(8) . ?
C4 C8 1.507(8) . ?
C5 C9 1.502(7) . ?
C6 H6A 0.9796 . ?
C6 H6B 0.9801 . ?
C6 H6C 0.9799 . ?
C7 H7A 0.9798 . ?
C7 H7B 0.9799 . ?
C7 H7C 0.9801 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9798 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9802 . ?
C9 H9B 0.9798 . ?
C9 H9C 0.9797 . ?
C10 H10A 0.9798 . ?
C10 H10B 0.9801 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9801 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9801 . ?
C12 C13 1.414(7) . ?
C12 C14 1.399(7) . ?
C13 H13 0.9498 . ?
C13 C15 1.381(7) . ?
C14 H14 0.9502 . ?
C14 C17 1.376(8) . ?
C15 H15 0.9502 . ?
C15 C16 1.377(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(9) . ?
C17 H17 0.9499 . ?
C18 H18 0.9503 . ?
C18 C19 1.324(7) . ?
C19 H19 0.9502 . ?
C20 C23 1.404(6) . ?
C20 C25 1.400(6) . ?
C21 H21 0.9499 . ?
C21 C22 1.386(7) . ?
C21 C24 1.366(8) . ?
C22 H22 0.9501 . ?
C22 C25 1.384(6) . ?
C23 C24 1.380(7) . ?
C23 C26 1.520(7) . ?
C24 H24 0.9498 . ?
C25 C29 1.518(7) . ?
C26 H26 1.0000 . ?
C26 C27 1.540(8) . ?
C26 C28 1.528(9) . ?
C27 H27A 0.9804 . ?
C27 H27B 0.9801 . ?
C27 H27C 0.9796 . ?
C28 H28A 0.9798 . ?
C28 H28B 0.9802 . ?
C28 H28C 0.9798 . ?
C29 H29 1.0002 . ?
C29 C30 1.520(9) . ?
C29 C31 1.530(7) . ?
C30 H30A 0.9803 . ?
C30 H30B 0.9805 . ?
C30 H30C 0.9797 . ?
C31 H31A 0.9799 . ?
C31 H31B 0.9802 . ?
C31 H31C 0.9798 . ?
C32 C33 1.417(7) . ?
C32 C34 1.381(7) . ?
C32 C42 1.512(7) . ?
C33 C35 1.392(6) . ?
C34 H34 0.9505 . ?
C34 C37 1.382(8) . ?
C35 C36 1.403(6) . ?
C35 C38 1.517(7) . ?
C36 H36 0.9497 . ?
C36 C37 1.369(7) . ?
C37 H37 0.9502 . ?
C38 H38 0.9999 . ?
C38 C39 1.539(7) . ?
C38 C40 1.529(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9801 . ?
C39 H39C 0.9802 . ?
C40 H40A 0.9804 . ?
C40 H40B 0.9796 . ?
C40 H40C 0.9798 . ?
C41 H41A 0.9803 . ?
C41 H41B 0.9797 . ?
C41 H41C 0.9799 . ?
C41 C42 1.522(9) . ?
C42 H42 1.0002 . ?
C42 C43 1.538(8) . ?
C43 H43A 0.9791 . ?
C43 H43B 0.9799 . ?
C43 H43C 0.9802 . ?
C50 H50A 0.9898 . ?
C50 H50B 0.9899 . ?
C50 C51 1.502(15) . ?
C51 H51A 0.9904 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9802 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9798 . ?
C54B H54A 0.9800 . ?
C54B H54B 0.9800 . ?
C54B H54C 0.9800 . ?
C54B O4 1.534(19) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 O4A 1.371(12) . ?
C53 H53A 0.9799 . ?
C53 H53B 0.9802 . ?
C53 H53C 0.9803 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9796 . ?
C78 H78C 0.9803 . ?
C46 H46 0.9500 . ?
C46 C45 1.341(13) . ?
C46 C47 1.351(12) . ?
C45 H45 0.9500 . ?
C45 C44 1.315(17) . ?
C44 H44 0.9500 . ?
C44 C49 1.341(16) . ?
C48 H48 0.9500 . ?
C48 C47 1.350(19) . ?
C48 C49 1.308(13) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
O4 C73 1.409(16) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Sc1 Si1 129.32(12) . . ?
B1 Sc1 C3 96.95(16) . . ?
B1 Sc1 C4 120.57(17) . . ?
Cl1 Sc1 Si1 119.17(5) . . ?
Cl1 Sc1 B1 100.72(12) . . ?
Cl1 Sc1 C1 122.67(12) . . ?
Cl1 Sc1 C2 143.01(12) . . ?
Cl1 Sc1 C3 117.19(13) . . ?
Cl1 Sc1 C4 89.74(12) . . ?
Cl1 Sc1 C5 91.55(12) . . ?
N3 Sc1 Si1 33.77(10) . . ?
N3 Sc1 B1 110.26(15) . . ?
N3 Sc1 Cl1 104.74(11) . . ?
N3 Sc1 C1 71.46(16) . . ?
N3 Sc1 C2 92.84(17) . . ?
N3 Sc1 C3 124.10(16) . . ?
N3 Sc1 C4 123.21(17) . . ?
N3 Sc1 C5 91.60(16) . . ?
C1 Sc1 Si1 37.70(13) . . ?
C1 Sc1 B1 135.20(16) . . ?
C1 Sc1 C2 34.18(16) . . ?
C1 Sc1 C3 55.50(17) . . ?
C1 Sc1 C4 55.31(18) . . ?
C1 Sc1 C5 34.12(16) . . ?
C2 Sc1 Si1 62.83(13) . . ?
C2 Sc1 B1 103.28(16) . . ?
C2 Sc1 C3 32.29(17) . . ?
C2 Sc1 C4 53.76(17) . . ?
C3 Sc1 Si1 91.57(13) . . ?
C4 Sc1 Si1 91.26(13) . . ?
C4 Sc1 C3 32.18(16) . . ?
C5 Sc1 Si1 62.39(13) . . ?
C5 Sc1 B1 150.89(16) . . ?
C5 Sc1 C2 55.08(16) . . ?
C5 Sc1 C3 54.14(16) . . ?
C5 Sc1 C4 32.40(17) . . ?
N3 Si1 Sc1 43.05(13) . . ?
N3 Si1 C1 95.9(2) . . ?
N3 Si1 C10 114.7(2) . . ?
N3 Si1 C11 115.5(3) . . ?
C1 Si1 Sc1 52.87(15) . . ?
C1 Si1 C10 114.2(3) . . ?
C1 Si1 C11 112.4(3) . . ?
C10 Si1 Sc1 127.4(2) . . ?
C11 Si1 Sc1 128.0(2) . . ?
C11 Si1 C10 104.5(3) . . ?
N1 B1 Sc1 134.6(3) . . ?
N2 B1 Sc1 124.1(3) . . ?
N2 B1 N1 99.8(4) . . ?
O1 Li1 O5 91.0(6) . . ?
O1 Li1 O7 169.7(7) . . ?
O1 Li1 O8 85.3(7) . . ?
O1 Li1 O4A 98.9(6) . . ?
O2 Li1 O1 77.1(6) . . ?
O2 Li1 O5 167.3(7) . . ?
O2 Li1 O5 96.6(6) . . ?
O2 Li1 O7 96.6(6) . . ?
O2 Li1 O8 99.8(6) . . ?
O2 Li1 O3 63.1(7) . . ?
O2 Li1 O6 151.8(7) . . ?
O2 Li1 O4B 96.0(5) . . ?
O2 Li1 O4A 100.2(5) . . ?
O7 Li1 O5 95.8(6) . . ?
O8 Li1 O5 83.5(6) . . ?
O8 Li1 O7 87.8(6) . . ?
O8 Li1 O4A 160.0(7) . . ?
O3 Li1 O5 102.1(8) . . ?
O6 Li1 O5 90.8(7) . . ?
O6 Li1 O3 88.7(8) . . ?
O6 Li1 O4B 80.2(6) . . ?
O4B Li1 O5 166.6(7) . . ?
O4B Li1 O3 87.7(7) . . ?
O4A Li1 O5 76.9(5) . . ?
O4A Li1 O7 90.2(6) . . ?
O4 Li1 O2 97.7(7) . . ?
O4 Li1 O5 62.3(7) . . ?
O4 Li1 O3 155.0(9) . . ?
O4 Li1 O6 109.7(8) . . ?
O4 Li1 O4B 111.4(7) . . ?
C19 N1 B1 110.7(4) . . ?
C19 N1 C20 118.9(4) . . ?
C20 N1 B1 130.1(4) . . ?
C18 N2 B1 110.8(4) . . ?
C18 N2 C33 117.4(4) . . ?
C33 N2 B1 131.6(4) . . ?
Si1 N3 Sc1 103.18(18) . . ?
C12 N3 Sc1 129.8(3) . . ?
C12 N3 Si1 126.7(3) . . ?
C55 O1 Li1 117.4(11) . . ?
C55 O1 C54A 109.8(16) . . ?
C54A O1 Li1 123.7(13) . . ?
C56 O2 Li1 111.3(9) . . ?
C56 O2 C57 116.1(11) . . ?
C57 O2 Li1 127.6(8) . . ?
C63 O5 Li1 108.4(9) . . ?
C64 O5 Li1 127.7(12) . . ?
C64 O5 C63 112.2(13) . . ?
C70 O5 Li1 112.1(10) . . ?
C72 O5 Li1 104.7(16) . . ?
C72 O5 C70 118.9(17) . . ?
C68 O7 Li1 125.8(16) . . ?
C68 O7 C69 114(2) . . ?
C69 O7 Li1 113.8(14) . . ?
C71 O8 Li1 80.3(10) . . ?
C70 O8 Li1 138.5(12) . . ?
C70 O8 C71 102.5(16) . . ?
O1 C55 H55A 111.5 . . ?
O1 C55 H55B 111.5 . . ?
O1 C55 C56 101.5(13) . . ?
H55A C55 H55B 109.3 . . ?
C56 C55 H55A 111.5 . . ?
C56 C55 H55B 111.5 . . ?
O2 C56 C55 117.5(11) . . ?
O2 C56 H56A 107.9 . . ?
O2 C56 H56B 107.9 . . ?
C55 C56 H56A 107.9 . . ?
C55 C56 H56B 107.9 . . ?
H56A C56 H56B 107.2 . . ?
O2 C57 H57A 108.4 . . ?
O2 C57 H57B 108.4 . . ?
O2 C57 C58 115.4(12) . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 H57A 108.4 . . ?
C58 C57 H57B 108.4 . . ?
H62C C62 H62D 107.0 . . ?
H62A C62 H62B 108.3 . . ?
C63 C62 H62C 107.5 . . ?
C63 C62 H62D 107.5 . . ?
C63 C62 H62A 109.9 . . ?
C63 C62 H62B 109.9 . . ?
O4B C62 H62C 107.5 . . ?
O4B C62 H62D 107.5 . . ?
O4B C62 C63 119.1(8) . . ?
O4A C62 H62A 109.9 . . ?
O4A C62 H62B 109.9 . . ?
O4A C62 C63 108.9(9) . . ?
O5 C63 C62 113.6(9) . . ?
O5 C63 H63A 108.8 . . ?
O5 C63 H63B 108.8 . . ?
C62 C63 H63A 108.8 . . ?
C62 C63 H63B 108.8 . . ?
C62 C63 H63C 111.1 . . ?
C62 C63 H63D 111.2 . . ?
C62 C63 O6 103.1(10) . . ?
H63A C63 H63B 107.7 . . ?
H63C C63 H63D 109.1 . . ?
O6 C63 H63C 111.1 . . ?
O6 C63 H63D 111.1 . . ?
O5 C64 H64A 109.5 . . ?
O5 C64 H64B 109.5 . . ?
O5 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O7 C68 H68A 109.5 . . ?
O7 C68 H68B 109.5 . . ?
O7 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O7 C69 H69A 114.2 . . ?
O7 C69 H69B 114.2 . . ?
O7 C69 C71 87(2) . . ?
H69A C69 H69B 111.4 . . ?
C71 C69 H69A 114.2 . . ?
C71 C69 H69B 114.2 . . ?
O8 C71 C69 137(3) . . ?
O8 C71 H71A 103.0 . . ?
O8 C71 H71B 103.0 . . ?
C69 C71 H71A 103.0 . . ?
C69 C71 H71B 103.0 . . ?
H71A C71 H71B 105.1 . . ?
O5 C70 C73 87.9(12) . . ?
C58 O3 Li1 125.1(16) . . ?
C58 O3 C59 102.8(19) . . ?
C59 O3 Li1 121.7(17) . . ?
C63 O6 Li1 102.5(9) . . ?
C67 O6 Li1 114.4(15) . . ?
C67 O6 C63 125.3(17) . . ?
O6 C67 H67A 109.5 . . ?
O6 C67 H67B 109.5 . . ?
O6 C67 H67C 109.4 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C57 C58 O3 97.5(17) . . ?
C57 C58 H58A 112.3 . . ?
C57 C58 H58B 112.3 . . ?
O3 C58 H58A 112.3 . . ?
O3 C58 H58B 112.3 . . ?
H58A C58 H58B 109.9 . . ?
O3 C59 H59A 109.5 . . ?
O3 C59 H59B 109.5 . . ?
O3 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 O4B Li1 110.8(7) . . ?
C62 O4B C60 112.2(11) . . ?
C60 O4B Li1 134.7(11) . . ?
C51 O9 C52 115.8(8) . . ?
C50 O10 C53 122.9(16) . . ?
C50 O10 C78 111(3) . . ?
Si1 C1 Sc1 89.43(18) . . ?
C2 C1 Sc1 75.4(3) . . ?
C2 C1 Si1 123.7(4) . . ?
C5 C1 Sc1 74.9(3) . . ?
C5 C1 Si1 122.4(4) . . ?
C5 C1 C2 105.5(4) . . ?
C1 C2 Sc1 70.4(2) . . ?
C1 C2 C6 126.0(5) . . ?
C3 C2 Sc1 77.8(3) . . ?
C3 C2 C1 109.7(4) . . ?
C3 C2 C6 124.3(5) . . ?
C6 C2 Sc1 119.6(3) . . ?
C2 C3 Sc1 69.9(3) . . ?
C2 C3 C4 107.0(5) . . ?
C2 C3 C7 126.8(5) . . ?
C4 C3 Sc1 73.0(3) . . ?
C4 C3 C7 125.9(5) . . ?
C7 C3 Sc1 127.3(4) . . ?
C3 C4 Sc1 74.8(3) . . ?
C3 C4 C8 125.0(5) . . ?
C5 C4 Sc1 70.1(3) . . ?
C5 C4 C3 108.7(5) . . ?
C5 C4 C8 126.3(5) . . ?
C8 C4 Sc1 123.4(4) . . ?
C1 C5 Sc1 71.0(3) . . ?
C1 C5 C9 127.2(5) . . ?
C4 C5 Sc1 77.5(3) . . ?
C4 C5 C1 109.2(4) . . ?
C4 C5 C9 123.6(5) . . ?
C9 C5 Sc1 117.6(3) . . ?
C2 C6 H6A 109.4 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.0 . . ?
C3 C7 H7B 110.0 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 108.8 . . ?
C4 C8 H8B 109.9 . . ?
C4 C8 H8C 109.6 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.6 . . ?
C5 C9 H9B 109.1 . . ?
C5 C9 H9C 109.7 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.2 . . ?
Si1 C10 H10C 109.7 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.4 . . ?
Si1 C11 H11A 109.6 . . ?
Si1 C11 H11B 109.7 . . ?
Si1 C11 H11C 109.1 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 119.7(4) . . ?
N3 C12 C14 124.3(5) . . ?
C14 C12 C13 116.0(5) . . ?
C12 C13 H13 119.1 . . ?
C15 C13 C12 121.9(5) . . ?
C15 C13 H13 119.1 . . ?
C12 C14 H14 119.5 . . ?
C17 C14 C12 121.1(6) . . ?
C17 C14 H14 119.4 . . ?
C13 C15 H15 119.6 . . ?
C16 C15 C13 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 121.3 . . ?
C15 C16 C17 117.9(5) . . ?
C17 C16 H16 120.7 . . ?
C14 C17 C16 122.2(6) . . ?
C14 C17 H17 118.8 . . ?
C16 C17 H17 119.0 . . ?
N2 C18 H18 125.4 . . ?
C19 C18 N2 109.6(4) . . ?
C19 C18 H18 125.1 . . ?
N1 C19 H19 125.4 . . ?
C18 C19 N1 109.1(4) . . ?
C18 C19 H19 125.5 . . ?
C23 C20 N1 119.5(4) . . ?
C25 C20 N1 119.8(4) . . ?
C25 C20 C23 120.7(4) . . ?
C22 C21 H21 120.1 . . ?
C24 C21 H21 120.3 . . ?
C24 C21 C22 119.6(5) . . ?
C21 C22 H22 119.7 . . ?
C25 C22 C21 120.9(5) . . ?
C25 C22 H22 119.4 . . ?
C20 C23 C26 121.4(4) . . ?
C24 C23 C20 118.2(5) . . ?
C24 C23 C26 120.4(5) . . ?
C21 C24 C23 121.9(5) . . ?
C21 C24 H24 119.2 . . ?
C23 C24 H24 118.8 . . ?
C20 C25 C29 120.3(4) . . ?
C22 C25 C20 118.6(4) . . ?
C22 C25 C29 121.0(4) . . ?
C23 C26 H26 107.7 . . ?
C23 C26 C27 112.6(5) . . ?
C23 C26 C28 111.7(5) . . ?
C27 C26 H26 108.2 . . ?
C28 C26 H26 107.4 . . ?
C28 C26 C27 109.1(5) . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 H27C 109.9 . . ?
H27A C27 H27B 109.4 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.8 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.2 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.4 . . ?
C25 C29 H29 108.2 . . ?
C25 C29 C30 110.4(5) . . ?
C25 C29 C31 113.9(4) . . ?
C30 C29 H29 107.5 . . ?
C30 C29 C31 108.9(4) . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 110.1 . . ?
C29 C30 H30C 109.2 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.1 . . ?
C29 C31 H31C 109.9 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.4 . . ?
C33 C32 C42 121.2(4) . . ?
C34 C32 C33 118.3(4) . . ?
C34 C32 C42 120.5(4) . . ?
C32 C33 N2 119.0(4) . . ?
C35 C33 N2 120.2(4) . . ?
C35 C33 C32 120.7(4) . . ?
C32 C34 H34 119.3 . . ?
C32 C34 C37 121.4(5) . . ?
C37 C34 H34 119.3 . . ?
C33 C35 C36 118.7(4) . . ?
C33 C35 C38 122.7(4) . . ?
C36 C35 C38 118.6(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C34 C37 H37 120.3 . . ?
C36 C37 C34 120.2(5) . . ?
C36 C37 H37 119.5 . . ?
C35 C38 H38 108.2 . . ?
C35 C38 C39 110.6(4) . . ?
C35 C38 C40 111.5(4) . . ?
C39 C38 H38 108.2 . . ?
C40 C38 H38 108.7 . . ?
C40 C38 C39 109.5(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 H39C 109.8 . . ?
H39A C39 H39B 109.4 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.0 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.9 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.4 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.4 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.4 . . ?
C42 C41 H41C 109.8 . . ?
C32 C42 C41 112.0(5) . . ?
C32 C42 H42 107.4 . . ?
C32 C42 C43 113.1(5) . . ?
C41 C42 H42 107.0 . . ?
C41 C42 C43 110.0(5) . . ?
C43 C42 H42 107.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.7 . . ?
C42 C43 H43C 109.2 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.4 . . ?
O10 C50 H50A 113.3 . . ?
O10 C50 H50B 103.6 . . ?
O10 C50 C51 112.5(10) . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 H50A 113.4 . . ?
C51 C50 H50B 105.7 . . ?
O9 C51 C50 119.3(10) . . ?
O9 C51 H51A 107.1 . . ?
O9 C51 H51B 109.9 . . ?
C50 C51 H51A 106.0 . . ?
C50 C51 H51B 106.3 . . ?
H51A C51 H51B 107.7 . . ?
O9 C52 H52A 110.0 . . ?
O9 C52 H52B 108.1 . . ?
O9 C52 H52C 110.3 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
O4 C54B H54A 109.5 . . ?
O4 C54B H54B 109.4 . . ?
O4 C54B H54C 109.5 . . ?
O4B C60 H60A 109.5 . . ?
O4B C60 H60B 109.5 . . ?
O4B C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O4A C61 H61A 109.5 . . ?
O4A C61 H61B 109.5 . . ?
O4A C61 H61C 109.5 . . ?
O10 C53 H53A 105.3 . . ?
O10 C53 H53B 107.0 . . ?
O10 C53 H53C 115.9 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O10 C78 H78A 97.1 . . ?
O10 C78 H78B 127.0 . . ?
O10 C78 H78C 103.1 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(13) . . ?
C47 C46 H46 120.0 . . ?
C46 C45 H45 120.6 . . ?
C44 C45 C46 118.7(14) . . ?
C44 C45 H45 120.6 . . ?
C45 C44 H44 117.7 . . ?
C45 C44 C49 124.5(14) . . ?
C49 C44 H44 117.7 . . ?
C47 C48 H48 117.3 . . ?
C49 C48 H48 117.3 . . ?
C49 C48 C47 125.3(14) . . ?
C46 C47 H47 122.3 . . ?
C48 C47 C46 115.3(14) . . ?
C48 C47 H47 122.3 . . ?
C44 C49 H49 123.3 . . ?
C48 C49 C44 113.4(12) . . ?
C48 C49 H49 123.3 . . ?
C62 O4A Li1 114.7(7) . . ?
C62 O4A C61 105.6(9) . . ?
C61 O4A Li1 129.0(8) . . ?
C54B O4 Li1 95.3(18) . . ?
C73 O4 Li1 138.5(15) . . ?
C73 O4 C54B 92.7(19) . . ?
O5 C72 H72A 109.5 . . ?
O5 C72 H72B 109.5 . . ?
O5 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O1 C54A H54D 109.5 . . ?
O1 C54A H54E 109.5 . . ?
O1 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C70 C73 H73A 113.3 . . ?
C70 C73 H73B 113.3 . . ?
O4 C73 C70 91.9(13) . . ?
O4 C73 H73A 113.3 . . ?
O4 C73 H73B 113.3 . . ?
H73A C73 H73B 110.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
