# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 981561'
_audit_update_record             
;
2014-01-15 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H79 B N3 O2 Sc Si'
_chemical_formula_weight         958.12

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'
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'

_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                   12.489(3)
_cell_length_b                   12.502(3)
_cell_length_c                   20.618(5)
_cell_angle_alpha                84.375(4)
_cell_angle_beta                 75.312(4)
_cell_angle_gamma                65.747(4)
_cell_volume                     2839.1(12)
_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       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      1.121
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9444
_exptl_absorpt_correction_T_max  0.9624
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15253
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.13
_reflns_number_total             9842
_reflns_number_gt                7783
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0784P)²+1.3598P] 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         9842
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.82960(4) 0.59061(3) 0.31931(2) 0.02768(13) Uani 1 1 d . . .
Si1 Si 0.93012(6) 0.32674(5) 0.32700(3) 0.03572(17) Uani 1 1 d . . .
N1 N 0.89599(17) 0.43053(16) 0.26531(9) 0.0313(4) Uani 1 1 d . . .
N2 N 0.43271(17) 0.78905(15) 0.28521(9) 0.0300(4) Uani 1 1 d . . .
N3 N 0.51949(16) 0.91651(15) 0.24360(9) 0.0276(4) Uani 1 1 d . . .
O1 O 0.72965(15) 0.77154(13) 0.30673(9) 0.0376(4) Uani 1 1 d . . .
O2 O 0.98050(15) 0.63571(15) 0.26362(9) 0.0447(4) Uani 1 1 d . . .
B1 B 0.5404(2) 0.8077(2) 0.27857(12) 0.0270(5) Uani 1 1 d . . .
C1 C 0.6609(2) 0.72448(18) 0.29939(10) 0.0281(5) Uani 1 1 d . . .
C2 C 0.4055(2) 0.9579(2) 0.23099(12) 0.0345(5) Uani 1 1 d . . .
H2 H 0.3696 1.0286 0.2083 0.041 Uiso 1 1 calc R . .
C3 C 0.3537(2) 0.8829(2) 0.25575(12) 0.0352(5) Uani 1 1 d . . .
H3 H 0.2752 0.8923 0.2535 0.042 Uiso 1 1 calc R . .
C4 C 0.4970(3) 0.6152(3) 0.16397(15) 0.0573(8) Uani 1 1 d . . .
H4A H 0.4436 0.5797 0.1576 0.086 Uiso 1 1 calc R . .
H4B H 0.5622 0.6030 0.1235 0.086 Uiso 1 1 calc R . .
H4C H 0.4507 0.6995 0.1725 0.086 Uiso 1 1 calc R . .
C5 C 0.2455(3) 0.8458(3) 0.40913(14) 0.0531(7) Uani 1 1 d . . .
H5 H 0.2862 0.8956 0.3825 0.064 Uiso 1 1 calc R . .
C6 C 0.6258(3) 0.4273(2) 0.20915(17) 0.0551(7) Uani 1 1 d . . .
H6A H 0.6619 0.3907 0.2470 0.083 Uiso 1 1 calc R . .
H6B H 0.6900 0.4171 0.1684 0.083 Uiso 1 1 calc R . .
H6C H 0.5736 0.3903 0.2028 0.083 Uiso 1 1 calc R . .
C7 C 0.3327(3) 0.5215(3) 0.38171(16) 0.0562(8) Uani 1 1 d . . .
H7 H 0.3104 0.4607 0.4038 0.067 Uiso 1 1 calc R . .
C8 C 0.5508(2) 0.5584(2) 0.22359(13) 0.0404(6) Uani 1 1 d . . .
H8 H 0.6077 0.5939 0.2272 0.048 Uiso 1 1 calc R . .
C9 C 0.2779(3) 0.6323(3) 0.40932(15) 0.0544(8) Uani 1 1 d . . .
H9 H 0.2180 0.6470 0.4503 0.065 Uiso 1 1 calc R . .
C10 C 0.4191(2) 0.4977(2) 0.32261(15) 0.0489(7) Uani 1 1 d . . .
H10 H 0.4554 0.4207 0.3041 0.059 Uiso 1 1 calc R . .
C11 C 0.3084(2) 0.7238(2) 0.37840(12) 0.0409(6) Uani 1 1 d . . .
C12 C 0.4549(2) 0.5846(2) 0.28899(13) 0.0378(6) Uani 1 1 d . . .
C13 C 0.3981(2) 0.6970(2) 0.31837(12) 0.0339(5) Uani 1 1 d . . .
C14 C 0.2551(4) 0.8449(4) 0.48161(19) 0.1005(15) Uani 1 1 d . . .
H14A H 0.2125 0.7995 0.5092 0.151 Uiso 1 1 calc R . .
H14B H 0.2187 0.9256 0.4987 0.151 Uiso 1 1 calc R . .
H14C H 0.3404 0.8090 0.4834 0.151 Uiso 1 1 calc R . .
C15 C 0.1122(3) 0.9023(3) 0.4065(2) 0.0868(12) Uani 1 1 d . . .
H15A H 0.1058 0.9032 0.3600 0.130 Uiso 1 1 calc R . .
H15B H 0.0760 0.9829 0.4238 0.130 Uiso 1 1 calc R . .
H15C H 0.0694 0.8570 0.4341 0.130 Uiso 1 1 calc R . .
C16 C 0.5797(3) 0.9545(3) 0.06076(17) 0.0748(10) Uani 1 1 d . . .
H16A H 0.4973 0.9952 0.0876 0.112 Uiso 1 1 calc R . .
H16B H 0.5807 0.8979 0.0306 0.112 Uiso 1 1 calc R . .
H16C H 0.6073 1.0117 0.0342 0.112 Uiso 1 1 calc R . .
C17 C 0.6016(4) 1.0570(3) 0.39256(17) 0.0807(11) Uani 1 1 d . . .
H17A H 0.6813 0.9918 0.3822 0.121 Uiso 1 1 calc R . .
H17B H 0.5581 1.0481 0.4381 0.121 Uiso 1 1 calc R . .
H17C H 0.6113 1.1314 0.3894 0.121 Uiso 1 1 calc R . .
C18 C 0.7901(3) 0.8225(3) 0.06593(16) 0.0668(9) Uani 1 1 d . . .
H18A H 0.7894 0.7638 0.0381 0.100 Uiso 1 1 calc R . .
H18B H 0.8435 0.7832 0.0963 0.100 Uiso 1 1 calc R . .
H18C H 0.8194 0.8768 0.0371 0.100 Uiso 1 1 calc R . .
C19 C 0.5306(3) 1.0566(2) 0.34312(13) 0.0509(7) Uani 1 1 d . . .
H19 H 0.5140 0.9841 0.3516 0.061 Uiso 1 1 calc R . .
C20 C 0.6644(3) 1.1200(2) 0.24917(15) 0.0484(7) Uani 1 1 d . . .
H20 H 0.6677 1.1691 0.2803 0.058 Uiso 1 1 calc R . .
C21 C 0.7258(2) 1.1171(2) 0.18329(16) 0.0512(7) Uani 1 1 d . . .
H21 H 0.7694 1.1654 0.1690 0.061 Uiso 1 1 calc R . .
C22 C 0.7240(2) 1.0443(2) 0.13809(15) 0.0471(7) Uani 1 1 d . . .
H22 H 0.7674 1.0425 0.0928 0.057 Uiso 1 1 calc R . .
C23 C 0.6628(3) 0.8905(2) 0.10677(13) 0.0479(7) Uani 1 1 d . . .
H23 H 0.6330 0.8322 0.1327 0.057 Uiso 1 1 calc R . .
C24 C 0.5978(2) 1.0522(2) 0.27078(13) 0.0377(6) Uani 1 1 d . . .
C25 C 0.5943(2) 0.98141(18) 0.22358(11) 0.0297(5) Uani 1 1 d . . .
C26 C 0.6601(2) 0.97328(19) 0.15714(12) 0.0360(5) Uani 1 1 d . . .
C27 C 0.4092(3) 1.1607(4) 0.35509(18) 0.0854(12) Uani 1 1 d . . .
H27A H 0.4220 1.2337 0.3492 0.128 Uiso 1 1 calc R . .
H27B H 0.3629 1.1578 0.4009 0.128 Uiso 1 1 calc R . .
H27C H 0.3644 1.1580 0.3230 0.128 Uiso 1 1 calc R . .
C28 C 0.8719(2) 0.4340(2) 0.39802(11) 0.0345(5) Uani 1 1 d . . .
C29 C 0.9323(2) 0.5041(2) 0.40926(12) 0.0427(6) Uani 1 1 d . . .
C30 C 0.8443(3) 0.6148(2) 0.43564(13) 0.0493(7) Uani 1 1 d . . .
C31 C 0.7292(3) 0.6147(2) 0.44243(12) 0.0473(7) Uani 1 1 d . . .
C32 C 0.7446(2) 0.5056(2) 0.42000(11) 0.0387(6) Uani 1 1 d . . .
C33 C 1.0658(3) 0.4697(3) 0.39798(17) 0.0613(8) Uani 1 1 d . . .
H33A H 1.0894 0.5255 0.3674 0.092 Uiso 1 1 calc R . .
H33B H 1.1094 0.3908 0.3783 0.092 Uiso 1 1 calc R . .
H33C H 1.0858 0.4704 0.4409 0.092 Uiso 1 1 calc R . .
C34 C 0.8689(4) 0.7145(3) 0.45549(17) 0.0759(11) Uani 1 1 d . . .
H34A H 0.8182 0.7883 0.4376 0.114 Uiso 1 1 calc R . .
H34B H 0.9542 0.6998 0.4372 0.114 Uiso 1 1 calc R . .
H34C H 0.8502 0.7198 0.5045 0.114 Uiso 1 1 calc R . .
C35 C 0.6095(3) 0.7144(3) 0.46983(15) 0.0707(10) Uani 1 1 d . . .
H35A H 0.5517 0.7207 0.4436 0.106 Uiso 1 1 calc R . .
H35B H 0.6209 0.7879 0.4668 0.106 Uiso 1 1 calc R . .
H35C H 0.5784 0.6991 0.5168 0.106 Uiso 1 1 calc R . .
C36 C 0.6416(2) 0.4737(3) 0.41857(15) 0.0537(7) Uani 1 1 d . . .
H36A H 0.6421 0.4090 0.4496 0.081 Uiso 1 1 calc R . .
H36B H 0.6505 0.4494 0.3730 0.081 Uiso 1 1 calc R . .
H36C H 0.5651 0.5419 0.4321 0.081 Uiso 1 1 calc R . .
C37 C 1.0956(3) 0.2299(3) 0.31362(16) 0.0614(8) Uani 1 1 d . . .
H37A H 1.1165 0.1668 0.2820 0.092 Uiso 1 1 calc R . .
H37B H 1.1135 0.1959 0.3565 0.092 Uiso 1 1 calc R . .
H37C H 1.1431 0.2765 0.2954 0.092 Uiso 1 1 calc R . .
C38 C 0.8552(3) 0.2220(3) 0.33677(16) 0.0616(8) Uani 1 1 d . . .
H38A H 0.7682 0.2660 0.3412 0.092 Uiso 1 1 calc R . .
H38B H 0.8691 0.1745 0.3770 0.092 Uiso 1 1 calc R . .
H38C H 0.8890 0.1705 0.2973 0.092 Uiso 1 1 calc R . .
C39 C 0.9340(3) 0.3815(3) 0.06013(13) 0.0518(7) Uani 1 1 d . . .
H39 H 0.9409 0.3715 0.0140 0.062 Uiso 1 1 calc R . .
C40 C 0.8772(2) 0.5071(2) 0.15458(12) 0.0403(6) Uani 1 1 d . . .
H40 H 0.8452 0.5844 0.1721 0.048 Uiso 1 1 calc R . .
C41 C 0.8892(3) 0.4923(2) 0.08742(13) 0.0487(7) Uani 1 1 d . . .
H41 H 0.8664 0.5591 0.0596 0.058 Uiso 1 1 calc R . .
C42 C 0.9687(3) 0.2857(2) 0.10099(14) 0.0498(7) Uani 1 1 d . . .
H42 H 1.0002 0.2089 0.0828 0.060 Uiso 1 1 calc R . .
C43 C 0.9581(2) 0.3000(2) 0.16818(13) 0.0413(6) Uani 1 1 d . . .
H43 H 0.9835 0.2324 0.1952 0.050 Uiso 1 1 calc R . .
C44 C 0.9109(2) 0.4118(2) 0.19775(12) 0.0332(5) Uani 1 1 d . . .
C45 C 0.9870(3) 0.7483(3) 0.26366(19) 0.0671(9) Uani 1 1 d . . .
H45A H 0.9498 0.7854 0.3086 0.081 Uiso 1 1 calc R . .
H45B H 0.9457 0.8016 0.2307 0.081 Uiso 1 1 calc R . .
C46 C 1.1202(4) 0.7198(4) 0.2444(2) 0.0889(12) Uani 1 1 d . . .
H46A H 1.1363 0.7855 0.2194 0.107 Uiso 1 1 calc R . .
H46B H 1.1537 0.7040 0.2847 0.107 Uiso 1 1 calc R . .
C47 C 1.1728(4) 0.6150(4) 0.2021(3) 0.1146(18) Uani 1 1 d . . .
H47A H 1.1835 0.6370 0.1541 0.138 Uiso 1 1 calc R . .
H47B H 1.2526 0.5622 0.2102 0.138 Uiso 1 1 calc R . .
C48 C 1.0905(3) 0.5576(3) 0.21940(18) 0.0652(9) Uani 1 1 d . . .
H48A H 1.1267 0.4825 0.2423 0.078 Uiso 1 1 calc R . .
H48B H 1.0724 0.5406 0.1784 0.078 Uiso 1 1 calc R . .
C49 C 0.2734(3) 0.89149(16) 0.09316(14) 0.0821(11) Uani 1 1 d G . .
H49 H 0.3337 0.9032 0.1082 0.099 Uiso 1 1 calc R . .
C50 C 0.3063(2) 0.80194(17) 0.04773(11) 0.1026(14) Uani 1 1 d G . .
H50 H 0.3891 0.7525 0.0317 0.123 Uiso 1 1 calc R . .
C51 C 0.2181(3) 0.78480(17) 0.02577(11) 0.1149(17) Uani 1 1 d G . .
H51 H 0.2405 0.7236 -0.0053 0.138 Uiso 1 1 calc R . .
C52 C 0.0969(2) 0.85721(18) 0.04924(19) 0.140(2) Uani 1 1 d G . .
H52 H 0.0366 0.8455 0.0342 0.168 Uiso 1 1 calc R . .
C53 C 0.0640(2) 0.94677(16) 0.09467(18) 0.147(2) Uani 1 1 d G . .
H53 H -0.0188 0.9963 0.1107 0.176 Uiso 1 1 calc R . .
C54 C 0.1523(3) 0.96391(14) 0.11663(13) 0.1088(16) Uani 1 1 d G . .
H54 H 0.1298 1.0251 0.1477 0.131 Uiso 1 1 calc R . .
C55 C 0.4046(2) 0.40855(16) 0.05614(10) 0.1008(14) Uani 1 1 d G . .
H55 H 0.4454 0.4540 0.0306 0.121 Uiso 1 1 calc R . .
C56 C 0.4544(2) 0.33170(15) 0.10408(13) 0.0809(11) Uani 1 1 d G . .
H56 H 0.5304 0.3226 0.1104 0.097 Uiso 1 1 calc R . .
C57 C 0.3945(3) 0.26979(14) 0.14176(14) 0.0879(13) Uani 1 1 d G . .
H57 H 0.4264 0.2179 0.1755 0.106 Uiso 1 1 calc R . .
C58 C 0.2845(4) 0.2845(3) 0.1296(2) 0.0855(12) Uani 1 1 d . . .
H58 H 0.2408 0.2418 0.1554 0.103 Uiso 1 1 calc R . .
C59 C 0.2394(3) 0.3582(3) 0.0820(2) 0.0733(10) Uani 1 1 d . . .
H59 H 0.1645 0.3671 0.0741 0.088 Uiso 1 1 calc R . .
C60 C 0.3001(4) 0.4188(4) 0.0459(2) 0.0881(12) Uani 1 1 d . . .
H60 H 0.2679 0.4704 0.0121 0.106 Uiso 1 1 calc 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 O1 2.1145(17) . ?
Sc1 N1 2.1301(19) . ?
Sc1 C1 2.194(2) . ?
Sc1 O2 2.1991(17) . ?
Sc1 C28 2.389(2) . ?
Sc1 C29 2.435(2) . ?
Sc1 C32 2.438(2) . ?
Sc1 C30 2.508(2) . ?
Sc1 C31 2.516(3) . ?
Sc1 Si1 3.0133(11) . ?
Si1 N1 1.7264(19) . ?
Si1 C38 1.868(3) . ?
Si1 C28 1.875(3) . ?
Si1 C37 1.880(3) . ?
N1 C44 1.388(3) . ?
N2 C3 1.390(3) . ?
N2 B1 1.428(3) . ?
N2 C13 1.443(3) . ?
N3 C2 1.385(3) . ?
N3 B1 1.432(3) . ?
N3 C25 1.437(3) . ?
O1 C1 1.266(3) . ?
O2 C45 1.443(3) . ?
O2 C48 1.452(3) . ?
B1 C1 1.577(3) . ?
C2 C3 1.341(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C8 1.524(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C11 1.516(4) . ?
C5 C14 1.528(5) . ?
C5 C15 1.532(4) . ?
C5 H5 1.0000 . ?
C6 C8 1.531(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C10 1.371(4) . ?
C7 C9 1.375(4) . ?
C7 H7 0.9500 . ?
C8 C12 1.518(4) . ?
C8 H8 1.0000 . ?
C9 C11 1.398(4) . ?
C9 H9 0.9500 . ?
C10 C12 1.397(3) . ?
C10 H10 0.9500 . ?
C11 C13 1.403(3) . ?
C12 C13 1.406(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C23 1.511(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.513(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.520(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.509(4) . ?
C19 C27 1.519(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.376(4) . ?
C20 C24 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C26 1.522(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.398(3) . ?
C25 C26 1.396(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.436(4) . ?
C28 C32 1.441(3) . ?
C29 C30 1.419(4) . ?
C29 C33 1.501(4) . ?
C30 C31 1.409(4) . ?
C30 C34 1.514(4) . ?
C31 C32 1.405(4) . ?
C31 C35 1.512(4) . ?
C32 C36 1.502(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C42 1.376(4) . ?
C39 C41 1.380(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(4) . ?
C40 C44 1.400(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.407(3) . ?
C43 H43 0.9500 . ?
C45 C46 1.502(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.462(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.439(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.327(5) . ?
C55 C56 1.3861 . ?
C55 H55 0.9500 . ?
C56 C57 1.3507 . ?
C56 H56 0.9500 . ?
C57 C58 1.394(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.344(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.334(6) . ?
C59 H59 0.9500 . ?
C60 H60 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
O1 Sc1 N1 138.52(7) . . ?
O1 Sc1 C1 34.12(7) . . ?
N1 Sc1 C1 114.40(8) . . ?
O1 Sc1 O2 81.93(7) . . ?
N1 Sc1 O2 93.11(7) . . ?
C1 Sc1 O2 108.63(8) . . ?
O1 Sc1 C28 145.28(8) . . ?
N1 Sc1 C28 72.44(8) . . ?
C1 Sc1 C28 132.99(8) . . ?
O2 Sc1 C28 117.59(8) . . ?
O1 Sc1 C29 125.85(8) . . ?
N1 Sc1 C29 95.28(8) . . ?
C1 Sc1 C29 142.39(9) . . ?
O2 Sc1 C29 91.34(8) . . ?
C28 Sc1 C29 34.63(8) . . ?
O1 Sc1 C32 114.76(8) . . ?
N1 Sc1 C32 91.20(8) . . ?
C1 Sc1 C32 98.83(8) . . ?
O2 Sc1 C32 147.39(8) . . ?
C28 Sc1 C32 34.72(8) . . ?
C29 Sc1 C32 56.08(9) . . ?
O1 Sc1 C30 94.31(8) . . ?
N1 Sc1 C30 127.10(8) . . ?
C1 Sc1 C30 110.42(9) . . ?
O2 Sc1 C30 98.02(9) . . ?
C28 Sc1 C30 56.58(8) . . ?
C29 Sc1 C30 33.33(9) . . ?
C32 Sc1 C30 54.93(9) . . ?
O1 Sc1 C31 88.89(8) . . ?
N1 Sc1 C31 123.75(8) . . ?
C1 Sc1 C31 88.34(8) . . ?
O2 Sc1 C31 128.98(9) . . ?
C28 Sc1 C31 56.40(8) . . ?
C29 Sc1 C31 55.04(9) . . ?
C32 Sc1 C31 32.91(9) . . ?
C30 Sc1 C31 32.58(10) . . ?
O1 Sc1 Si1 167.71(5) . . ?
N1 Sc1 Si1 34.05(5) . . ?
C1 Sc1 Si1 133.72(6) . . ?
O2 Sc1 Si1 106.20(5) . . ?
C28 Sc1 Si1 38.48(6) . . ?
C29 Sc1 Si1 64.12(7) . . ?
C32 Sc1 Si1 63.09(6) . . ?
C30 Sc1 Si1 93.64(6) . . ?
C31 Sc1 Si1 92.79(6) . . ?
N1 Si1 C38 114.87(13) . . ?
N1 Si1 C28 96.01(10) . . ?
C38 Si1 C28 114.47(13) . . ?
N1 Si1 C37 113.77(12) . . ?
C38 Si1 C37 104.32(16) . . ?
C28 Si1 C37 113.81(13) . . ?
N1 Si1 Sc1 43.69(6) . . ?
C38 Si1 Sc1 131.23(11) . . ?
C28 Si1 Sc1 52.44(7) . . ?
C37 Si1 Sc1 124.22(11) . . ?
C44 N1 Si1 127.88(16) . . ?
C44 N1 Sc1 129.85(15) . . ?
Si1 N1 Sc1 102.26(9) . . ?
C3 N2 B1 108.21(18) . . ?
C3 N2 C13 121.14(19) . . ?
B1 N2 C13 130.57(18) . . ?
C2 N3 B1 108.17(18) . . ?
C2 N3 C25 121.28(17) . . ?
B1 N3 C25 130.54(18) . . ?
C1 O1 Sc1 76.40(12) . . ?
C45 O2 C48 108.0(2) . . ?
C45 O2 Sc1 126.16(17) . . ?
C48 O2 Sc1 125.85(17) . . ?
N2 B1 N3 104.73(19) . . ?
N2 B1 C1 128.8(2) . . ?
N3 B1 C1 126.3(2) . . ?
O1 C1 B1 116.87(19) . . ?
O1 C1 Sc1 69.48(12) . . ?
B1 C1 Sc1 172.11(16) . . ?
C3 C2 N3 109.60(19) . . ?
C3 C2 H2 125.2 . . ?
N3 C2 H2 125.2 . . ?
C2 C3 N2 109.3(2) . . ?
C2 C3 H3 125.3 . . ?
N2 C3 H3 125.3 . . ?
C8 C4 H4A 109.5 . . ?
C8 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C8 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C5 C14 111.8(3) . . ?
C11 C5 C15 111.7(3) . . ?
C14 C5 C15 109.3(3) . . ?
C11 C5 H5 107.9 . . ?
C14 C5 H5 107.9 . . ?
C15 C5 H5 107.9 . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C7 C9 120.6(2) . . ?
C10 C7 H7 119.7 . . ?
C9 C7 H7 119.7 . . ?
C12 C8 C4 111.9(2) . . ?
C12 C8 C6 113.9(2) . . ?
C4 C8 C6 109.2(2) . . ?
C12 C8 H8 107.2 . . ?
C4 C8 H8 107.2 . . ?
C6 C8 H8 107.2 . . ?
C7 C9 C11 121.3(3) . . ?
C7 C9 H9 119.3 . . ?
C11 C9 H9 119.3 . . ?
C7 C10 C12 121.3(3) . . ?
C7 C10 H10 119.4 . . ?
C12 C10 H10 119.4 . . ?
C9 C11 C13 116.9(3) . . ?
C9 C11 C5 120.5(2) . . ?
C13 C11 C5 122.6(2) . . ?
C10 C12 C13 117.1(2) . . ?
C10 C12 C8 121.4(2) . . ?
C13 C12 C8 121.6(2) . . ?
C11 C13 C12 122.7(2) . . ?
C11 C13 N2 118.5(2) . . ?
C12 C13 N2 118.7(2) . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C16 H16A 109.5 . . ?
C23 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C23 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 H17A 109.5 . . ?
C19 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C19 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 H18A 109.5 . . ?
C23 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C23 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C17 113.7(3) . . ?
C24 C19 C27 110.3(2) . . ?
C17 C19 C27 110.9(3) . . ?
C24 C19 H19 107.2 . . ?
C17 C19 H19 107.2 . . ?
C27 C19 H19 107.2 . . ?
C21 C20 C24 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C24 C20 H20 119.5 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C26 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C26 C22 H22 119.3 . . ?
C16 C23 C18 110.2(3) . . ?
C16 C23 C26 111.8(2) . . ?
C18 C23 C26 112.0(2) . . ?
C16 C23 H23 107.5 . . ?
C18 C23 H23 107.5 . . ?
C26 C23 H23 107.5 . . ?
C20 C24 C25 118.1(2) . . ?
C20 C24 C19 120.4(2) . . ?
C25 C24 C19 121.5(2) . . ?
C26 C25 C24 121.9(2) . . ?
C26 C25 N3 118.9(2) . . ?
C24 C25 N3 119.2(2) . . ?
C22 C26 C25 117.5(2) . . ?
C22 C26 C23 120.6(2) . . ?
C25 C26 C23 122.0(2) . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C32 105.5(2) . . ?
C29 C28 Si1 124.18(19) . . ?
C32 C28 Si1 120.97(18) . . ?
C29 C28 Sc1 74.43(13) . . ?
C32 C28 Sc1 74.50(13) . . ?
Si1 C28 Sc1 89.09(9) . . ?
C30 C29 C28 108.9(2) . . ?
C30 C29 C33 123.4(3) . . ?
C28 C29 C33 127.7(3) . . ?
C30 C29 Sc1 76.17(14) . . ?
C28 C29 Sc1 70.94(13) . . ?
C33 C29 Sc1 120.60(18) . . ?
C31 C30 C29 108.0(2) . . ?
C31 C30 C34 125.6(3) . . ?
C29 C30 C34 126.3(3) . . ?
C31 C30 Sc1 74.04(14) . . ?
C29 C30 Sc1 70.50(14) . . ?
C34 C30 Sc1 122.82(18) . . ?
C32 C31 C30 108.3(2) . . ?
C32 C31 C35 125.8(3) . . ?
C30 C31 C35 125.9(3) . . ?
C32 C31 Sc1 70.47(13) . . ?
C30 C31 Sc1 73.37(15) . . ?
C35 C31 Sc1 122.46(18) . . ?
C31 C32 C28 109.2(2) . . ?
C31 C32 C36 123.7(2) . . ?
C28 C32 C36 127.1(2) . . ?
C31 C32 Sc1 76.62(15) . . ?
C28 C32 Sc1 70.78(13) . . ?
C36 C32 Sc1 117.94(16) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C39 C41 118.8(2) . . ?
C42 C39 H39 120.6 . . ?
C41 C39 H39 120.6 . . ?
C41 C40 C44 122.0(2) . . ?
C41 C40 H40 119.0 . . ?
C44 C40 H40 119.0 . . ?
C40 C41 C39 120.8(2) . . ?
C40 C41 H41 119.6 . . ?
C39 C41 H41 119.6 . . ?
C39 C42 C43 120.7(2) . . ?
C39 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 121.9(2) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
N1 C44 C40 120.2(2) . . ?
N1 C44 C43 123.9(2) . . ?
C40 C44 C43 115.8(2) . . ?
O2 C45 C46 103.9(3) . . ?
O2 C45 H45A 111.0 . . ?
C46 C45 H45A 111.0 . . ?
O2 C45 H45B 111.0 . . ?
C46 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C47 C46 C45 104.8(3) . . ?
C47 C46 H46A 110.8 . . ?
C45 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
C45 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C48 C47 C46 107.0(3) . . ?
C48 C47 H47A 110.3 . . ?
C46 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
C47 C48 O2 107.8(3) . . ?
C47 C48 H48A 110.2 . . ?
O2 C48 H48A 110.2 . . ?
C47 C48 H48B 110.2 . . ?
O2 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 H49 120.0 . . ?
C54 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C60 C55 C56 120.2(2) . . ?
C60 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.8 . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 117.9(2) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 H57 121.1 . . ?
C59 C58 C57 121.0(3) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C55 C60 C59 121.3(3) . . ?
C55 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.049

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 981562'
_audit_update_record             
;
2014-01-15 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H81 B N3 O2 Sc Si'
_chemical_formula_weight         888.08

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'
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'

_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                   13.706(3)
_cell_length_b                   12.501(3)
_cell_length_c                   31.255(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.340(5)
_cell_angle_gamma                90.00
_cell_volume                     5311(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    358
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9238
_exptl_absorpt_correction_T_max  0.9609
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27766
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9313
_reflns_number_gt                5305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0640P)²+0.1599P] 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         9313
_refine_ls_number_parameters     575
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.022
_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 0.58965(5) 0.18549(5) 0.109298(19) 0.02858(19) Uani 1 1 d . . .
Si1 Si 0.53701(7) -0.04487(8) 0.08700(3) 0.0325(3) Uani 1 1 d . . .
N1 N 0.5420(2) 0.0365(2) 0.13214(8) 0.0299(7) Uani 1 1 d . . .
N2 N 0.31577(19) 0.3849(2) 0.18320(8) 0.0325(7) Uani 1 1 d . . .
N3 N 0.46822(19) 0.3924(2) 0.22223(8) 0.0280(7) Uani 1 1 d . . .
O1 O 0.52573(16) 0.30251(18) 0.13122(7) 0.0324(6) Uani 1 1 d . . .
O2 O 0.73481(16) 0.19785(19) 0.14693(7) 0.0364(6) Uani 1 1 d . . .
B1 B 0.4184(3) 0.3874(3) 0.17904(12) 0.0307(10) Uani 1 1 d . . .
C1 C 0.5689(3) 0.0634(3) 0.04992(10) 0.0317(8) Uani 1 1 d . . .
C2 C 0.6662(3) 0.1050(3) 0.04881(10) 0.0337(9) Uani 1 1 d . . .
C3 C 0.6595(3) 0.2148(3) 0.03775(10) 0.0384(9) Uani 1 1 d . . .
C4 C 0.5580(3) 0.2422(3) 0.03125(10) 0.0367(9) Uani 1 1 d . . .
C5 C 0.5028(3) 0.1508(3) 0.03847(10) 0.0339(9) Uani 1 1 d . . .
C6 C 0.3928(3) 0.1485(3) 0.03600(12) 0.0480(11) Uani 1 1 d . . .
H6A H 0.3654 0.2148 0.0227 0.072 Uiso 1 1 calc R . .
H6B H 0.3741 0.1419 0.0651 0.072 Uiso 1 1 calc R . .
H6C H 0.3669 0.0872 0.0185 0.072 Uiso 1 1 calc R . .
C7 C 0.5184(3) 0.3501(3) 0.01562(12) 0.0550(12) Uani 1 1 d . . .
H7A H 0.5039 0.3492 -0.0159 0.082 Uiso 1 1 calc R . .
H7B H 0.5675 0.4054 0.0244 0.082 Uiso 1 1 calc R . .
H7C H 0.4580 0.3656 0.0282 0.082 Uiso 1 1 calc R . .
C8 C 0.7416(3) 0.2875(3) 0.02848(11) 0.0505(11) Uani 1 1 d . . .
H8A H 0.8050 0.2538 0.0385 0.076 Uiso 1 1 calc R . .
H8B H 0.7367 0.3556 0.0436 0.076 Uiso 1 1 calc R . .
H8C H 0.7367 0.3006 -0.0026 0.076 Uiso 1 1 calc R . .
C9 C 0.7610(3) 0.0427(3) 0.05690(12) 0.0466(10) Uani 1 1 d . . .
H9A H 0.8153 0.0869 0.0493 0.070 Uiso 1 1 calc R . .
H9B H 0.7557 -0.0222 0.0392 0.070 Uiso 1 1 calc R . .
H9C H 0.7735 0.0230 0.0875 0.070 Uiso 1 1 calc R . .
C10 C 0.6275(3) -0.1580(3) 0.09178(12) 0.0482(11) Uani 1 1 d . . .
H10A H 0.6915 -0.1323 0.1055 0.072 Uiso 1 1 calc R . .
H10B H 0.6343 -0.1857 0.0630 0.072 Uiso 1 1 calc R . .
H10C H 0.6041 -0.2151 0.1094 0.072 Uiso 1 1 calc R . .
C11 C 0.4135(3) -0.1080(3) 0.07119(11) 0.0453(10) Uani 1 1 d . . .
H11A H 0.4121 -0.1788 0.0845 0.068 Uiso 1 1 calc R . .
H11B H 0.4015 -0.1152 0.0397 0.068 Uiso 1 1 calc R . .
H11C H 0.3623 -0.0628 0.0810 0.068 Uiso 1 1 calc R . .
C12 C 0.5112(2) 0.0085(3) 0.17132(10) 0.0275(8) Uani 1 1 d . . .
C13 C 0.4953(2) 0.0866(3) 0.20194(10) 0.0321(8) Uani 1 1 d . . .
H13 H 0.5057 0.1597 0.1955 0.038 Uiso 1 1 calc R . .
C14 C 0.4654(2) 0.0605(3) 0.24083(11) 0.0358(9) Uani 1 1 d . . .
H14 H 0.4553 0.1157 0.2607 0.043 Uiso 1 1 calc R . .
C15 C 0.4496(2) -0.0448(3) 0.25162(11) 0.0383(9) Uani 1 1 d . . .
H15 H 0.4305 -0.0626 0.2789 0.046 Uiso 1 1 calc R . .
C16 C 0.4624(2) -0.1233(3) 0.22186(11) 0.0376(9) Uani 1 1 d . . .
H16 H 0.4504 -0.1960 0.2283 0.045 Uiso 1 1 calc R . .
C17 C 0.4925(2) -0.0971(3) 0.18281(10) 0.0348(9) Uani 1 1 d . . .
H17 H 0.5009 -0.1528 0.1629 0.042 Uiso 1 1 calc R . .
C18 C 0.2297(3) 0.3720(3) 0.15240(11) 0.0411(10) Uani 1 1 d . . .
C19 C 0.1895(3) 0.2690(4) 0.14516(12) 0.0479(11) Uani 1 1 d . . .
C20 C 0.1041(3) 0.2594(5) 0.11593(14) 0.0693(14) Uani 1 1 d . . .
H20 H 0.0757 0.1906 0.1103 0.083 Uiso 1 1 calc R . .
C21 C 0.0603(4) 0.3462(6) 0.09520(16) 0.090(2) Uani 1 1 d . . .
H21 H 0.0014 0.3377 0.0759 0.108 Uiso 1 1 calc R . .
C22 C 0.1008(3) 0.4447(5) 0.10220(15) 0.0844(18) Uani 1 1 d . . .
H22 H 0.0697 0.5044 0.0873 0.101 Uiso 1 1 calc R . .
C23 C 0.1869(3) 0.4613(4) 0.13056(12) 0.0519(11) Uani 1 1 d . . .
C24 C 0.2301(3) 0.5719(4) 0.13751(14) 0.0594(13) Uani 1 1 d . . .
H24 H 0.2940 0.5646 0.1567 0.071 Uiso 1 1 calc R . .
C25 C 0.2527(4) 0.6219(4) 0.09496(15) 0.0814(16) Uani 1 1 d . . .
H25A H 0.2948 0.5733 0.0809 0.122 Uiso 1 1 calc R . .
H25B H 0.2866 0.6903 0.1009 0.122 Uiso 1 1 calc R . .
H25C H 0.1911 0.6338 0.0760 0.122 Uiso 1 1 calc R . .
C26 C 0.1648(4) 0.6464(4) 0.16002(18) 0.0967(19) Uani 1 1 d . . .
H26A H 0.1010 0.6544 0.1422 0.145 Uiso 1 1 calc R . .
H26B H 0.1965 0.7166 0.1643 0.145 Uiso 1 1 calc R . .
H26C H 0.1549 0.6161 0.1881 0.145 Uiso 1 1 calc R . .
C27 C 0.2353(3) 0.1727(4) 0.16991(16) 0.0623(13) Uani 1 1 d . . .
H27 H 0.3045 0.1924 0.1812 0.075 Uiso 1 1 calc R . .
C28 C 0.2398(4) 0.0722(5) 0.1430(2) 0.118(2) Uani 1 1 d . . .
H28A H 0.1729 0.0490 0.1322 0.177 Uiso 1 1 calc R . .
H28B H 0.2735 0.0155 0.1608 0.177 Uiso 1 1 calc R . .
H28C H 0.2760 0.0873 0.1185 0.177 Uiso 1 1 calc R . .
C29 C 0.1823(4) 0.1482(4) 0.20875(17) 0.0921(18) Uani 1 1 d . . .
H29A H 0.1146 0.1262 0.1988 0.138 Uiso 1 1 calc R . .
H29B H 0.1816 0.2124 0.2267 0.138 Uiso 1 1 calc R . .
H29C H 0.2166 0.0904 0.2257 0.138 Uiso 1 1 calc R . .
C30 C 0.3080(3) 0.3922(3) 0.22746(11) 0.0420(10) Uani 1 1 d . . .
H30 H 0.2477 0.3926 0.2395 0.050 Uiso 1 1 calc R . .
C31 C 0.3965(3) 0.3985(3) 0.25024(11) 0.0373(9) Uani 1 1 d . . .
H31 H 0.4091 0.4059 0.2807 0.045 Uiso 1 1 calc R . .
C32 C 0.5719(2) 0.4054(3) 0.23142(10) 0.0292(8) Uani 1 1 d . . .
C33 C 0.6194(2) 0.4521(3) 0.19815(11) 0.0310(8) Uani 1 1 d . . .
C34 C 0.7201(3) 0.4694(3) 0.20656(12) 0.0377(9) Uani 1 1 d . . .
H34 H 0.7533 0.5011 0.1849 0.045 Uiso 1 1 calc R . .
C35 C 0.7736(3) 0.4415(3) 0.24564(12) 0.0436(10) Uani 1 1 d . . .
H35 H 0.8421 0.4564 0.2509 0.052 Uiso 1 1 calc R . .
C36 C 0.7272(3) 0.3926(3) 0.27651(12) 0.0405(10) Uani 1 1 d . . .
H36 H 0.7645 0.3726 0.3030 0.049 Uiso 1 1 calc R . .
C37 C 0.6262(3) 0.3712(3) 0.27011(11) 0.0343(9) Uani 1 1 d . . .
C38 C 0.5816(3) 0.3080(3) 0.30458(11) 0.0393(9) Uani 1 1 d . . .
H38 H 0.5143 0.2846 0.2919 0.047 Uiso 1 1 calc R . .
C39 C 0.6416(3) 0.2074(3) 0.31828(14) 0.0586(12) Uani 1 1 d . . .
H39A H 0.6490 0.1641 0.2928 0.088 Uiso 1 1 calc R . .
H39B H 0.6074 0.1656 0.3383 0.088 Uiso 1 1 calc R . .
H39C H 0.7066 0.2282 0.3325 0.088 Uiso 1 1 calc R . .
C40 C 0.5705(3) 0.3778(3) 0.34403(11) 0.0551(12) Uani 1 1 d . . .
H40A H 0.6357 0.4002 0.3577 0.083 Uiso 1 1 calc R . .
H40B H 0.5377 0.3367 0.3647 0.083 Uiso 1 1 calc R . .
H40C H 0.5312 0.4412 0.3349 0.083 Uiso 1 1 calc R . .
C41 C 0.5605(3) 0.4865(3) 0.15547(11) 0.0341(9) Uani 1 1 d . . .
C42 C 0.6246(3) 0.5035(3) 0.11958(12) 0.0462(10) Uani 1 1 d . . .
H42A H 0.6703 0.5627 0.1273 0.069 Uiso 1 1 calc R . .
H42B H 0.5828 0.5204 0.0926 0.069 Uiso 1 1 calc R . .
H42C H 0.6620 0.4381 0.1158 0.069 Uiso 1 1 calc R . .
C43 C 0.5103(3) 0.5945(3) 0.16293(12) 0.0450(10) Uani 1 1 d . . .
H43A H 0.5607 0.6492 0.1707 0.068 Uiso 1 1 calc R . .
H43B H 0.4697 0.5868 0.1864 0.068 Uiso 1 1 calc R . .
H43C H 0.4687 0.6159 0.1365 0.068 Uiso 1 1 calc R . .
C44 C 0.8273(3) 0.2451(4) 0.13915(12) 0.0547(12) Uani 1 1 d . . .
H44A H 0.8165 0.3194 0.1285 0.066 Uiso 1 1 calc R . .
H44B H 0.8564 0.2035 0.1170 0.066 Uiso 1 1 calc R . .
C45 C 0.8935(3) 0.2448(5) 0.17955(13) 0.0752(16) Uani 1 1 d . . .
H45A H 0.9025 0.3183 0.1911 0.090 Uiso 1 1 calc R . .
H45B H 0.9586 0.2159 0.1750 0.090 Uiso 1 1 calc R . .
C46 C 0.8467(3) 0.1755(3) 0.21007(12) 0.0480(10) Uani 1 1 d . . .
H46A H 0.8582 0.2046 0.2398 0.058 Uiso 1 1 calc R . .
H46B H 0.8731 0.1018 0.2102 0.058 Uiso 1 1 calc R . .
C47 C 0.7391(3) 0.1773(3) 0.19312(10) 0.0406(9) Uani 1 1 d . . .
H47A H 0.7080 0.1078 0.1983 0.049 Uiso 1 1 calc R . .
H47B H 0.7049 0.2345 0.2073 0.049 Uiso 1 1 calc R . .
C48 C 0.7691(8) 0.5913(8) 0.0085(4) 0.235(6) Uani 1 1 d D . .
H48A H 0.7210 0.6004 0.0288 0.353 Uiso 1 1 calc R . .
H48B H 0.7656 0.5179 -0.0027 0.353 Uiso 1 1 calc R . .
H48C H 0.7547 0.6417 -0.0155 0.353 Uiso 1 1 calc R . .
C49 C 0.8600(7) 0.6101(9) 0.0288(4) 0.225(6) Uani 1 1 d D . .
H49A H 0.9080 0.5618 0.0176 0.270 Uiso 1 1 calc R . .
H49B H 0.8618 0.5970 0.0601 0.270 Uiso 1 1 calc R . .
C50 C 0.8869(6) 0.7295(8) 0.0206(3) 0.148(3) Uani 1 1 d . . .
H50A H 0.8765 0.7431 -0.0108 0.178 Uiso 1 1 calc R . .
H50B H 0.8410 0.7763 0.0341 0.178 Uiso 1 1 calc R . .
C51 C 0.9843(7) 0.7587(8) 0.0367(2) 0.141(3) Uani 1 1 d . . .
H51A H 1.0288 0.7094 0.0237 0.169 Uiso 1 1 calc R . .
H51B H 0.9932 0.7443 0.0682 0.169 Uiso 1 1 calc R . .
C52 C 1.0197(6) 0.8691(7) 0.0306(3) 0.157(3) Uani 1 1 d . . .
H52A H 1.0173 0.8805 -0.0009 0.188 Uiso 1 1 calc R . .
H52B H 0.9709 0.9185 0.0406 0.188 Uiso 1 1 calc R . .
C53 C 1.1165(6) 0.9040(7) 0.0505(2) 0.145(3) Uani 1 1 d . . .
H53A H 1.1208 0.8966 0.0819 0.218 Uiso 1 1 calc R . .
H53B H 1.1265 0.9791 0.0431 0.218 Uiso 1 1 calc R . .
H53C H 1.1673 0.8598 0.0398 0.218 Uiso 1 1 calc R . .
C54 C 0.4805(2) 0.4007(3) 0.14078(10) 0.0313(8) Uani 1 1 d . . .
H54 H 0.4374 0.4267 0.1146 0.038 Uiso 1 1 calc 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 O1 1.879(2) . ?
Sc1 N1 2.127(3) . ?
Sc1 O2 2.184(2) . ?
Sc1 C1 2.391(3) . ?
Sc1 C5 2.415(3) . ?
Sc1 C2 2.489(3) . ?
Sc1 C4 2.524(3) . ?
Sc1 C3 2.569(3) . ?
Sc1 Si1 3.0284(14) . ?
Si1 N1 1.734(3) . ?
Si1 C1 1.870(4) . ?
Si1 C10 1.874(4) . ?
Si1 C11 1.876(4) . ?
N1 C12 1.390(4) . ?
N2 C30 1.404(4) . ?
N2 B1 1.430(5) . ?
N2 C18 1.434(4) . ?
N3 C31 1.400(4) . ?
N3 C32 1.423(4) . ?
N3 B1 1.434(4) . ?
O1 C54 1.424(4) . ?
O2 C44 1.447(4) . ?
O2 C47 1.460(4) . ?
B1 C54 1.563(5) . ?
C1 C5 1.435(5) . ?
C1 C2 1.436(5) . ?
C2 C3 1.416(5) . ?
C2 C9 1.508(5) . ?
C3 C4 1.422(5) . ?
C3 C8 1.503(5) . ?
C4 C5 1.405(5) . ?
C4 C7 1.512(5) . ?
C5 C6 1.500(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 C17 1.401(5) . ?
C12 C13 1.403(4) . ?
C13 C14 1.371(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.397(5) . ?
C18 C19 1.407(6) . ?
C19 C20 1.395(5) . ?
C19 C27 1.522(6) . ?
C20 C21 1.363(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.358(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.510(6) . ?
C24 C26 1.525(6) . ?
C24 C25 1.536(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 C28 1.518(6) . ?
C27 C29 1.523(6) . ?
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 1.328(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.404(4) . ?
C32 C33 1.421(5) . ?
C33 C34 1.388(5) . ?
C33 C41 1.530(5) . ?
C34 C35 1.387(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.525(5) . ?
C38 C39 1.533(5) . ?
C38 C40 1.534(5) . ?
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 1.525(5) . ?
C41 C43 1.546(5) . ?
C41 C54 1.561(5) . ?
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 1.458(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.492(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.502(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.344(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.566(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.414(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.484(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.458(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 N1 112.45(10) . . ?
O1 Sc1 O2 100.58(9) . . ?
N1 Sc1 O2 100.30(10) . . ?
O1 Sc1 C1 139.91(11) . . ?
N1 Sc1 C1 71.98(11) . . ?
O2 Sc1 C1 118.23(11) . . ?
O1 Sc1 C5 106.01(11) . . ?
N1 Sc1 C5 90.80(11) . . ?
O2 Sc1 C5 144.59(11) . . ?
C1 Sc1 C5 34.74(11) . . ?
O1 Sc1 C2 148.57(11) . . ?
N1 Sc1 C2 94.49(11) . . ?
O2 Sc1 C2 89.66(10) . . ?
C1 Sc1 C2 34.16(11) . . ?
C5 Sc1 C2 55.78(12) . . ?
O1 Sc1 C4 95.92(11) . . ?
N1 Sc1 C4 123.25(11) . . ?
O2 Sc1 C4 122.20(11) . . ?
C1 Sc1 C4 55.99(12) . . ?
C5 Sc1 C4 32.96(11) . . ?
C2 Sc1 C4 54.31(12) . . ?
O1 Sc1 C3 116.71(11) . . ?
N1 Sc1 C3 125.58(11) . . ?
O2 Sc1 C3 92.48(11) . . ?
C1 Sc1 C3 55.68(11) . . ?
C5 Sc1 C3 54.75(12) . . ?
C2 Sc1 C3 32.46(11) . . ?
C4 Sc1 C3 32.42(11) . . ?
O1 Sc1 Si1 135.71(8) . . ?
N1 Sc1 Si1 33.93(7) . . ?
O2 Sc1 Si1 111.41(7) . . ?
C1 Sc1 Si1 38.13(8) . . ?
C5 Sc1 Si1 62.83(9) . . ?
C2 Sc1 Si1 63.38(9) . . ?
C4 Sc1 Si1 92.20(9) . . ?
C3 Sc1 Si1 92.28(8) . . ?
N1 Si1 C1 95.24(14) . . ?
N1 Si1 C10 114.90(16) . . ?
C1 Si1 C10 113.02(17) . . ?
N1 Si1 C11 113.69(15) . . ?
C1 Si1 C11 114.55(16) . . ?
C10 Si1 C11 105.63(18) . . ?
N1 Si1 Sc1 43.21(9) . . ?
C1 Si1 Sc1 52.15(10) . . ?
C10 Si1 Sc1 124.29(13) . . ?
C11 Si1 Sc1 129.86(13) . . ?
C12 N1 Si1 125.7(2) . . ?
C12 N1 Sc1 131.1(2) . . ?
Si1 N1 Sc1 102.86(12) . . ?
C30 N2 B1 106.7(3) . . ?
C30 N2 C18 120.6(3) . . ?
B1 N2 C18 132.6(3) . . ?
C31 N3 C32 129.1(3) . . ?
C31 N3 B1 107.7(3) . . ?
C32 N3 B1 122.5(3) . . ?
C54 O1 Sc1 169.5(2) . . ?
C44 O2 C47 108.2(3) . . ?
C44 O2 Sc1 134.1(2) . . ?
C47 O2 Sc1 116.04(19) . . ?
N2 B1 N3 105.7(3) . . ?
N2 B1 C54 135.3(3) . . ?
N3 B1 C54 118.4(3) . . ?
C5 C1 C2 106.1(3) . . ?
C5 C1 Si1 121.0(3) . . ?
C2 C1 Si1 124.6(3) . . ?
C5 C1 Sc1 73.54(19) . . ?
C2 C1 Sc1 76.64(19) . . ?
Si1 C1 Sc1 89.72(12) . . ?
C3 C2 C1 109.0(3) . . ?
C3 C2 C9 124.7(3) . . ?
C1 C2 C9 126.3(3) . . ?
C3 C2 Sc1 76.9(2) . . ?
C1 C2 Sc1 69.20(18) . . ?
C9 C2 Sc1 121.3(2) . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 C8 127.4(4) . . ?
C4 C3 C8 124.7(3) . . ?
C2 C3 Sc1 70.65(18) . . ?
C4 C3 Sc1 72.05(19) . . ?
C8 C3 Sc1 128.7(2) . . ?
C5 C4 C3 108.6(3) . . ?
C5 C4 C7 126.8(4) . . ?
C3 C4 C7 124.5(3) . . ?
C5 C4 Sc1 69.26(18) . . ?
C3 C4 Sc1 75.53(19) . . ?
C7 C4 Sc1 125.0(2) . . ?
C4 C5 C1 108.8(3) . . ?
C4 C5 C6 124.5(3) . . ?
C1 C5 C6 126.6(3) . . ?
C4 C5 Sc1 77.8(2) . . ?
C1 C5 Sc1 71.72(18) . . ?
C6 C5 Sc1 115.2(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 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 123.3(3) . . ?
N1 C12 C13 121.1(3) . . ?
C17 C12 C13 115.6(3) . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 122.5(3) . . ?
C16 C17 H17 118.8 . . ?
C12 C17 H17 118.8 . . ?
C23 C18 C19 121.4(4) . . ?
C23 C18 N2 119.7(4) . . ?
C19 C18 N2 118.9(3) . . ?
C20 C19 C18 117.6(4) . . ?
C20 C19 C27 121.4(4) . . ?
C18 C19 C27 121.0(3) . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 122.1(5) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C18 C23 C22 117.3(4) . . ?
C18 C23 C24 122.0(4) . . ?
C22 C23 C24 120.7(4) . . ?
C23 C24 C26 112.5(4) . . ?
C23 C24 C25 111.5(4) . . ?
C26 C24 C25 110.3(4) . . ?
C23 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
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 . . ?
C28 C27 C19 114.6(4) . . ?
C28 C27 C29 109.5(4) . . ?
C19 C27 C29 110.9(4) . . ?
C28 C27 H27 107.2 . . ?
C19 C27 H27 107.2 . . ?
C29 C27 H27 107.2 . . ?
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 110.7(3) . . ?
C31 C30 H30 124.7 . . ?
N2 C30 H30 124.7 . . ?
C30 C31 N3 109.1(3) . . ?
C30 C31 H31 125.4 . . ?
N3 C31 H31 125.4 . . ?
C37 C32 C33 120.9(3) . . ?
C37 C32 N3 123.0(3) . . ?
C33 C32 N3 116.0(3) . . ?
C34 C33 C32 117.5(3) . . ?
C34 C33 C41 121.5(3) . . ?
C32 C33 C41 120.9(3) . . ?
C35 C34 C33 122.0(4) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 121.7(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 118.1(3) . . ?
C36 C37 C38 118.5(3) . . ?
C32 C37 C38 123.4(3) . . ?
C37 C38 C39 111.9(3) . . ?
C37 C38 C40 111.3(3) . . ?
C39 C38 C40 110.3(3) . . ?
C37 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
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 . . ?
C42 C41 C33 113.0(3) . . ?
C42 C41 C43 107.4(3) . . ?
C33 C41 C43 108.0(3) . . ?
C42 C41 C54 109.1(3) . . ?
C33 C41 C54 109.6(3) . . ?
C43 C41 C54 109.6(3) . . ?
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 . . ?
O2 C44 C45 108.3(3) . . ?
O2 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
O2 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C44 C45 C46 106.5(3) . . ?
C44 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
C44 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 104.4(3) . . ?
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 . . ?
O2 C47 C46 105.4(3) . . ?
O2 C47 H47A 110.7 . . ?
C46 C47 H47A 110.7 . . ?
O2 C47 H47B 110.7 . . ?
C46 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C48 C49 C50 108.3(9) . . ?
C48 C49 H49A 110.0 . . ?
C50 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
C50 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C51 C50 C49 114.8(8) . . ?
C51 C50 H50A 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 C52 120.2(8) . . ?
C50 C51 H51A 107.3 . . ?
C52 C51 H51A 107.3 . . ?
C50 C51 H51B 107.3 . . ?
C52 C51 H51B 107.3 . . ?
H51A C51 H51B 106.9 . . ?
C53 C52 C51 121.1(8) . . ?
C53 C52 H52A 107.0 . . ?
C51 C52 H52A 107.0 . . ?
C53 C52 H52B 107.0 . . ?
C51 C52 H52B 107.0 . . ?
H52A C52 H52B 106.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O1 C54 C41 110.3(3) . . ?
O1 C54 B1 111.3(3) . . ?
C41 C54 B1 106.2(3) . . ?
O1 C54 H54 109.7 . . ?
C41 C54 H54 109.7 . . ?
B1 C54 H54 109.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.055
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 981563'
_audit_update_record             
;
2014-01-15 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H75 B N3 O4 Sc Si'
_chemical_formula_weight         902.02

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'
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'

_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                   12.0903(16)
_cell_length_b                   12.7458(17)
_cell_length_c                   18.106(2)
_cell_angle_alpha                93.545(2)
_cell_angle_beta                 99.571(2)
_cell_angle_gamma                114.287(2)
_cell_volume                     2481.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    348
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9371
_exptl_absorpt_correction_T_max  0.9574
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13382
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8619
_reflns_number_gt                5562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0725P)²+0.6402P] 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         8619
_refine_ls_number_parameters     576
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.009
_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 0.78640(6) 0.59728(6) 0.23033(4) 0.0256(2) Uani 1 1 d . . .
Si1 Si 0.87920(9) 0.87682(9) 0.15883(6) 0.0325(3) Uani 1 1 d . . .
N1 N 0.8453(2) 0.7574(2) 0.29717(16) 0.0269(7) Uani 1 1 d . . .
N2 N 1.2509(2) 0.8530(2) 0.23784(16) 0.0277(7) Uani 1 1 d . . .
N3 N 1.2094(2) 0.6772(2) 0.27753(16) 0.0265(7) Uani 1 1 d . . .
O1 O 0.9527(2) 0.6124(2) 0.28339(14) 0.0303(6) Uani 1 1 d . . .
O2 O 0.9895(2) 0.8917(2) 0.23492(13) 0.0286(6) Uani 1 1 d . . .
O3 O 0.7440(2) 0.4040(2) 0.24296(16) 0.0395(7) Uani 1 1 d . . .
O4 O 0.6398(2) 0.5395(2) 0.30323(13) 0.0326(6) Uani 1 1 d . . .
B1 B 1.1511(4) 0.7533(3) 0.2564(2) 0.0244(9) Uani 1 1 d . . .
C1 C 1.0164(3) 0.7239(3) 0.26787(19) 0.0242(8) Uani 1 1 d . . .
C2 C 0.9574(3) 0.7945(3) 0.27207(19) 0.0249(8) Uani 1 1 d . . .
C3 C 0.7814(3) 0.7177(3) 0.1266(2) 0.0316(9) Uani 1 1 d . . .
C4 C 0.6533(3) 0.6494(3) 0.1270(2) 0.0312(9) Uani 1 1 d . . .
C5 C 0.6229(3) 0.5319(4) 0.1035(2) 0.0350(9) Uani 1 1 d . . .
C6 C 0.7305(3) 0.5240(4) 0.0868(2) 0.0359(9) Uani 1 1 d . . .
C7 C 0.8263(3) 0.6380(3) 0.1006(2) 0.0330(9) Uani 1 1 d . . .
C8 C 0.5606(3) 0.6940(4) 0.1414(2) 0.0433(11) Uani 1 1 d . . .
H8A H 0.5445 0.7350 0.0998 0.065 Uiso 1 1 d R . .
H8B H 0.5938 0.7476 0.1891 0.065 Uiso 1 1 d R . .
H8C H 0.4830 0.6286 0.1447 0.065 Uiso 1 1 d R . .
C9 C 0.4937(3) 0.4330(4) 0.0855(2) 0.0447(11) Uani 1 1 d . . .
H9A H 0.4573 0.4263 0.1305 0.067 Uiso 1 1 d R . .
H9B H 0.4984 0.3601 0.0701 0.067 Uiso 1 1 d R . .
H9C H 0.4417 0.4487 0.0442 0.067 Uiso 1 1 d R . .
C10 C 0.7354(4) 0.4169(4) 0.0521(3) 0.0562(13) Uani 1 1 d . . .
H10A H 0.6845 0.3928 0.0006 0.084 Uiso 1 1 d R . .
H10B H 0.7033 0.3542 0.0825 0.084 Uiso 1 1 d R . .
H10C H 0.8214 0.4334 0.0503 0.084 Uiso 1 1 d R . .
C11 C 0.9534(4) 0.6703(4) 0.0836(2) 0.0486(12) Uani 1 1 d . . .
H11A H 0.9767 0.6057 0.0898 0.073 Uiso 1 1 d R . .
H11B H 1.0141 0.7395 0.1185 0.073 Uiso 1 1 d R . .
H11C H 0.9521 0.6869 0.0315 0.073 Uiso 1 1 d R . .
C12 C 0.7931(4) 0.9607(4) 0.1835(3) 0.0458(11) Uani 1 1 d . . .
H12A H 0.7558 0.9324 0.2266 0.069 Uiso 1 1 d R . .
H12B H 0.7276 0.9507 0.1400 0.069 Uiso 1 1 d R . .
H12C H 0.8504 1.0433 0.1970 0.069 Uiso 1 1 d R . .
C13 C 0.9620(4) 0.9488(4) 0.0864(2) 0.0467(11) Uani 1 1 d . . .
H13A H 1.0174 1.0302 0.1070 0.070 Uiso 1 1 d R . .
H13B H 0.9017 0.9458 0.0419 0.070 Uiso 1 1 d R . .
H13C H 1.0109 0.9090 0.0718 0.070 Uiso 1 1 d R . .
C14 C 0.8218(3) 0.8357(3) 0.3406(2) 0.0292(8) Uani 1 1 d . . .
C15 C 0.7002(3) 0.8143(3) 0.3458(2) 0.0351(9) Uani 1 1 d . . .
H15 H 0.6338 0.7445 0.3188 0.042 Uiso 1 1 d R . .
C16 C 0.6734(4) 0.8911(4) 0.3886(2) 0.0445(11) Uani 1 1 d . . .
H16 H 0.5897 0.8733 0.3909 0.053 Uiso 1 1 d R . .
C17 C 0.7676(4) 0.9929(4) 0.4281(3) 0.0542(12) Uani 1 1 d . . .
H17 H 0.7498 1.0471 0.4564 0.065 Uiso 1 1 d R . .
C18 C 0.8890(4) 1.0148(4) 0.4255(3) 0.0526(12) Uani 1 1 d . . .
H18 H 0.9548 1.0843 0.4533 0.063 Uiso 1 1 d R . .
C19 C 0.9164(4) 0.9386(4) 0.3837(2) 0.0406(10) Uani 1 1 d . . .
H19 H 1.0006 0.9553 0.3840 0.049 Uiso 1 1 d R . .
C20 C 1.3583(3) 0.8338(3) 0.2510(2) 0.0344(9) Uani 1 1 d . . .
H20 H 1.4373 0.8870 0.2442 0.041 Uiso 1 1 d R . .
C21 C 1.3347(3) 0.7320(3) 0.2743(2) 0.0324(9) Uani 1 1 d . . .
H21 H 1.3935 0.7009 0.2867 0.039 Uiso 1 1 d R . .
C22 C 1.2623(3) 0.9588(3) 0.2088(2) 0.0308(9) Uani 1 1 d . . .
C23 C 1.2832(3) 0.9717(3) 0.1348(2) 0.0343(9) Uani 1 1 d . . .
C24 C 1.2994(3) 1.0769(4) 0.1096(3) 0.0425(11) Uani 1 1 d . . .
H24 H 1.3152 1.0886 0.0604 0.051 Uiso 1 1 d R . .
C25 C 1.2931(4) 1.1640(4) 0.1542(3) 0.0482(12) Uani 1 1 d . . .
H25 H 1.3000 1.2336 0.1348 0.058 Uiso 1 1 d R . .
C26 C 1.2767(3) 1.1514(3) 0.2272(3) 0.0417(10) Uani 1 1 d . . .
H26 H 1.2747 1.2134 0.2579 0.050 Uiso 1 1 d R . .
C27 C 1.2632(3) 1.0505(3) 0.2566(2) 0.0331(9) Uani 1 1 d . . .
C28 C 1.2586(3) 1.0420(3) 0.3400(2) 0.0388(10) Uani 1 1 d . . .
H28 H 1.1952 0.9625 0.3430 0.047 Uiso 1 1 d R . .
C29 C 1.2211(4) 1.1304(4) 0.3764(3) 0.0524(12) Uani 1 1 d . . .
H29A H 1.2866 1.2091 0.3797 0.079 Uiso 1 1 d R . .
H29B H 1.2089 1.1139 0.4274 0.079 Uiso 1 1 d R . .
H29C H 1.1436 1.1248 0.3457 0.079 Uiso 1 1 d R . .
C30 C 1.3837(4) 1.0560(4) 0.3851(3) 0.0589(13) Uani 1 1 d . . .
H30A H 1.4031 0.9938 0.3651 0.088 Uiso 1 1 d R . .
H30B H 1.3797 1.0514 0.4385 0.088 Uiso 1 1 d R . .
H30C H 1.4487 1.1316 0.3806 0.088 Uiso 1 1 d R . .
C31 C 1.2926(4) 0.8791(4) 0.0833(2) 0.0413(10) Uani 1 1 d . . .
H31 H 1.2603 0.8046 0.1050 0.050 Uiso 1 1 d R . .
C32 C 1.2161(4) 0.8586(4) 0.0031(2) 0.0519(12) Uani 1 1 d . . .
H32A H 1.1310 0.8451 0.0056 0.078 Uiso 1 1 d R . .
H32B H 1.2148 0.7905 -0.0260 0.078 Uiso 1 1 d R . .
H32C H 1.2533 0.9272 -0.0218 0.078 Uiso 1 1 d R . .
C33 C 1.4292(4) 0.9119(4) 0.0791(3) 0.0585(13) Uani 1 1 d . . .
H33A H 1.4638 0.9865 0.0600 0.088 Uiso 1 1 d R . .
H33B H 1.4333 0.8515 0.0450 0.088 Uiso 1 1 d R . .
H33C H 1.4772 0.9184 0.1298 0.088 Uiso 1 1 d R . .
C34 C 1.1712(3) 0.5712(3) 0.3112(2) 0.0258(8) Uani 1 1 d . A .
C35 C 1.1441(3) 0.4668(3) 0.2671(2) 0.0346(9) Uani 1 1 d . . .
C36 C 1.1210(3) 0.3683(3) 0.3027(2) 0.0401(10) Uani 1 1 d . A .
H36 H 1.1032 0.2963 0.2738 0.048 Uiso 1 1 d R . .
C37 C 1.1233(4) 0.3740(4) 0.3790(3) 0.0422(10) Uani 1 1 d . . .
H37 H 1.1082 0.3063 0.4026 0.051 Uiso 1 1 d R A .
C38 C 1.1475(3) 0.4769(3) 0.4210(2) 0.0361(10) Uani 1 1 d . A .
H38 H 1.1470 0.4792 0.4735 0.043 Uiso 1 1 d R . .
C39 C 1.1729(3) 0.5789(3) 0.3884(2) 0.0296(9) Uani 1 1 d . . .
C40 C 1.1994(3) 0.6917(3) 0.4366(2) 0.0339(9) Uani 1 1 d . A .
H40 H 1.2091 0.7520 0.4023 0.041 Uiso 1 1 d R . .
C41 C 1.0918(4) 0.6796(4) 0.4741(3) 0.0550(12) Uani 1 1 d . . .
H41A H 1.0162 0.6567 0.4350 0.082 Uiso 1 1 d R A .
H41B H 1.1106 0.7542 0.5036 0.082 Uiso 1 1 d R . .
H41C H 1.0791 0.6201 0.5077 0.082 Uiso 1 1 d R . .
C42 C 1.3209(4) 0.7335(4) 0.4952(3) 0.0528(12) Uani 1 1 d . . .
H42A H 1.3145 0.6757 0.5295 0.079 Uiso 1 1 d R A .
H42B H 1.3375 0.8077 0.5243 0.079 Uiso 1 1 d R . .
H42C H 1.3888 0.7441 0.4691 0.079 Uiso 1 1 d R . .
C43 C 1.1334(5) 0.4591(4) 0.1816(2) 0.0574(13) Uani 1 1 d D A 1
C44 C 1.2011(8) 0.3905(9) 0.1495(5) 0.064(2) Uani 0.60 1 d P A 1
C45 C 1.0093(10) 0.3430(13) 0.1442(5) 0.144(7) Uani 0.60 1 d P A 1
C54 C 1.0226(10) 0.4430(11) 0.1362(7) 0.050(3) Uiso 0.40 1 d PD B 2
C55 C 1.2320(11) 0.4723(12) 0.1539(7) 0.049(3) Uiso 0.40 1 d PD C 2
C46 C 0.6245(4) 0.3055(4) 0.2265(3) 0.0701(16) Uani 1 1 d . . .
H46A H 0.5792 0.3009 0.1747 0.084 Uiso 1 1 d R . .
H46B H 0.5742 0.3123 0.2629 0.084 Uiso 1 1 d R . .
C47 C 0.6469(5) 0.2017(4) 0.2333(4) 0.098(2) Uani 1 1 d . . .
H47A H 0.6457 0.1656 0.1830 0.118 Uiso 1 1 d R . .
H47B H 0.5825 0.1439 0.2555 0.118 Uiso 1 1 d R . .
C48 C 0.7700(5) 0.2420(4) 0.2834(4) 0.0867(19) Uani 1 1 d . . .
H48A H 0.7618 0.2187 0.3341 0.104 Uiso 1 1 d R . .
H48B H 0.8200 0.2078 0.2619 0.104 Uiso 1 1 d R . .
C49 C 0.8296(4) 0.3692(4) 0.2887(3) 0.0493(12) Uani 1 1 d . . .
H49A H 0.8493 0.4054 0.3421 0.059 Uiso 1 1 d R . .
H49B H 0.9079 0.3945 0.2702 0.059 Uiso 1 1 d R . .
C50 C 0.5066(3) 0.5003(4) 0.2934(2) 0.0447(11) Uani 1 1 d . . .
H50A H 0.4618 0.4216 0.2635 0.054 Uiso 1 1 d R . .
H50B H 0.4804 0.5544 0.2667 0.054 Uiso 1 1 d R . .
C51 C 0.4807(5) 0.4981(7) 0.3703(3) 0.112(3) Uani 1 1 d . . .
H51A H 0.4533 0.5595 0.3819 0.134 Uiso 1 1 d R . .
H51B H 0.4133 0.4219 0.3733 0.134 Uiso 1 1 d R . .
C52 C 0.5855(5) 0.5163(7) 0.4212(3) 0.102(3) Uani 1 1 d . . .
H52A H 0.5732 0.4452 0.4446 0.122 Uiso 1 1 d R . .
H52B H 0.6033 0.5802 0.4618 0.122 Uiso 1 1 d R . .
C53 C 0.6913(4) 0.5479(4) 0.3838(2) 0.0446(11) Uani 1 1 d . . .
H53A H 0.7548 0.6279 0.4041 0.054 Uiso 1 1 d R . .
H53B H 0.7300 0.4933 0.3916 0.054 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 O1 2.005(2) . ?
Sc1 N1 2.086(3) . ?
Sc1 O4 2.291(2) . ?
Sc1 O3 2.335(3) . ?
Sc1 C2 2.477(3) . ?
Sc1 C3 2.506(3) . ?
Sc1 C7 2.519(4) . ?
Sc1 C1 2.519(3) . ?
Sc1 C4 2.561(3) . ?
Sc1 C6 2.584(4) . ?
Sc1 C5 2.603(4) . ?
Si1 O2 1.691(2) . ?
Si1 C13 1.842(4) . ?
Si1 C12 1.854(4) . ?
Si1 C3 1.872(4) . ?
N1 C14 1.380(5) . ?
N1 C2 1.405(4) . ?
N2 C20 1.403(4) . ?
N2 C22 1.439(4) . ?
N2 B1 1.453(5) . ?
N3 C21 1.397(4) . ?
N3 C34 1.447(4) . ?
N3 B1 1.451(5) . ?
O1 C1 1.383(4) . ?
O2 C2 1.390(4) . ?
O3 C46 1.440(5) . ?
O3 C49 1.447(4) . ?
O4 C50 1.451(4) . ?
O4 C53 1.467(4) . ?
B1 C1 1.567(5) . ?
C1 C2 1.364(5) . ?
C3 C7 1.425(5) . ?
C3 C4 1.432(5) . ?
C4 C5 1.406(5) . ?
C4 C8 1.500(5) . ?
C5 C6 1.425(5) . ?
C5 C9 1.515(5) . ?
C6 C7 1.411(5) . ?
C6 C10 1.495(6) . ?
C7 C11 1.509(5) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.401(5) . ?
C14 C19 1.408(5) . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.322(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.406(5) . ?
C22 C23 1.412(5) . ?
C23 C24 1.390(5) . ?
C23 C31 1.511(6) . ?
C24 C25 1.368(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.528(6) . ?
C28 C29 1.529(6) . ?
C28 C30 1.529(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.531(6) . ?
C31 C33 1.544(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.392(5) . ?
C34 C39 1.391(5) . ?
C35 C36 1.393(5) . ?
C35 C43 1.526(6) . ?
C36 C37 1.374(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.368(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.518(5) . ?
C40 C41 1.523(5) . ?
C40 C42 1.528(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.567(9) . ?
C43 C45 1.616(11) . ?
C46 C47 1.463(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.473(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.468(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.477(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.361(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.467(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 N1 81.91(11) . . ?
O1 Sc1 O4 113.32(9) . . ?
N1 Sc1 O4 82.49(10) . . ?
O1 Sc1 O3 78.40(9) . . ?
N1 Sc1 O3 140.04(11) . . ?
O4 Sc1 O3 74.12(9) . . ?
O1 Sc1 C2 61.30(10) . . ?
N1 Sc1 C2 34.53(11) . . ?
O4 Sc1 C2 115.70(10) . . ?
O3 Sc1 C2 139.35(10) . . ?
O1 Sc1 C3 117.58(11) . . ?
N1 Sc1 C3 81.46(12) . . ?
O4 Sc1 C3 123.29(11) . . ?
O3 Sc1 C3 138.49(11) . . ?
C2 Sc1 C3 71.74(11) . . ?
O1 Sc1 C7 100.82(11) . . ?
N1 Sc1 C7 107.25(12) . . ?
O4 Sc1 C7 145.60(10) . . ?
O3 Sc1 C7 110.39(12) . . ?
C2 Sc1 C7 83.78(12) . . ?
C3 Sc1 C7 32.94(12) . . ?
O1 Sc1 C1 33.20(10) . . ?
N1 Sc1 C1 62.29(11) . . ?
O4 Sc1 C1 130.03(10) . . ?
O3 Sc1 C1 110.45(10) . . ?
C2 Sc1 C1 31.68(11) . . ?
C3 Sc1 C1 87.14(11) . . ?
C7 Sc1 C1 81.71(11) . . ?
O1 Sc1 C4 150.31(11) . . ?
N1 Sc1 C4 91.76(12) . . ?
O4 Sc1 C4 94.37(10) . . ?
O3 Sc1 C4 121.47(11) . . ?
C2 Sc1 C4 97.85(12) . . ?
C3 Sc1 C4 32.81(11) . . ?
C7 Sc1 C4 53.34(12) . . ?
C1 Sc1 C4 119.32(11) . . ?
O1 Sc1 C6 114.47(12) . . ?
N1 Sc1 C6 135.57(12) . . ?
O4 Sc1 C6 121.46(11) . . ?
O3 Sc1 C6 84.36(12) . . ?
C2 Sc1 C6 115.83(12) . . ?
C3 Sc1 C6 54.17(12) . . ?
C7 Sc1 C6 32.06(12) . . ?
C1 Sc1 C6 108.44(12) . . ?
C4 Sc1 C6 52.97(13) . . ?
O1 Sc1 C5 146.19(12) . . ?
N1 Sc1 C5 123.06(12) . . ?
O4 Sc1 C5 93.84(10) . . ?
O3 Sc1 C5 90.90(11) . . ?
C2 Sc1 C5 125.37(12) . . ?
C3 Sc1 C5 53.72(12) . . ?
C7 Sc1 C5 52.84(11) . . ?
C1 Sc1 C5 134.43(11) . . ?
C4 Sc1 C5 31.59(12) . . ?
C6 Sc1 C5 31.88(12) . . ?
O2 Si1 C13 106.41(16) . . ?
O2 Si1 C12 109.22(17) . . ?
C13 Si1 C12 105.87(19) . . ?
O2 Si1 C3 108.06(14) . . ?
C13 Si1 C3 111.99(19) . . ?
C12 Si1 C3 114.94(18) . . ?
C14 N1 C2 119.9(3) . . ?
C14 N1 Sc1 151.2(2) . . ?
C2 N1 Sc1 88.2(2) . . ?
C20 N2 C22 116.5(3) . . ?
C20 N2 B1 107.7(3) . . ?
C22 N2 B1 135.7(3) . . ?
C21 N3 C34 116.2(3) . . ?
C21 N3 B1 109.0(3) . . ?
C34 N3 B1 133.8(3) . . ?
C1 O1 Sc1 94.25(18) . . ?
C2 O2 Si1 113.1(2) . . ?
C46 O3 C49 107.0(3) . . ?
C46 O3 Sc1 127.3(2) . . ?
C49 O3 Sc1 123.6(2) . . ?
C50 O4 C53 108.1(3) . . ?
C50 O4 Sc1 138.0(2) . . ?
C53 O4 Sc1 113.9(2) . . ?
N2 B1 N3 103.3(3) . . ?
N2 B1 C1 135.8(3) . . ?
N3 B1 C1 120.3(3) . . ?
C2 C1 O1 115.3(3) . . ?
C2 C1 B1 129.8(3) . . ?
O1 C1 B1 114.6(3) . . ?
C2 C1 Sc1 72.48(19) . . ?
O1 C1 Sc1 52.54(14) . . ?
B1 C1 Sc1 149.5(2) . . ?
C1 C2 O2 120.2(3) . . ?
C1 C2 N1 121.0(3) . . ?
O2 C2 N1 117.0(3) . . ?
C1 C2 Sc1 75.8(2) . . ?
O2 C2 Sc1 129.3(2) . . ?
N1 C2 Sc1 57.32(17) . . ?
C7 C3 C4 105.9(3) . . ?
C7 C3 Si1 124.6(3) . . ?
C4 C3 Si1 129.3(3) . . ?
C7 C3 Sc1 74.0(2) . . ?
C4 C3 Sc1 75.7(2) . . ?
Si1 C3 Sc1 112.64(16) . . ?
C5 C4 C3 108.9(3) . . ?
C5 C4 C8 124.0(3) . . ?
C3 C4 C8 126.7(4) . . ?
C5 C4 Sc1 75.8(2) . . ?
C3 C4 Sc1 71.48(19) . . ?
C8 C4 Sc1 124.1(2) . . ?
C4 C5 C6 108.3(3) . . ?
C4 C5 C9 126.1(4) . . ?
C6 C5 C9 124.8(4) . . ?
C4 C5 Sc1 72.6(2) . . ?
C6 C5 Sc1 73.3(2) . . ?
C9 C5 Sc1 128.0(2) . . ?
C7 C6 C5 107.1(3) . . ?
C7 C6 C10 126.7(4) . . ?
C5 C6 C10 125.8(4) . . ?
C7 C6 Sc1 71.4(2) . . ?
C5 C6 Sc1 74.8(2) . . ?
C10 C6 Sc1 124.9(3) . . ?
C6 C7 C3 109.7(3) . . ?
C6 C7 C11 124.4(4) . . ?
C3 C7 C11 125.7(4) . . ?
C6 C7 Sc1 76.5(2) . . ?
C3 C7 Sc1 73.0(2) . . ?
C11 C7 Sc1 121.1(3) . . ?
C4 C8 H8A 109.6 . . ?
C4 C8 H8B 109.3 . . ?
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 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.3 . . ?
C6 C10 H10B 109.7 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.7 . . ?
C7 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.3 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.4 . . ?
Si1 C12 H12B 109.6 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.4 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.6 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 120.9(3) . . ?
N1 C14 C19 123.0(3) . . ?
C15 C14 C19 116.0(3) . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C14 121.2(4) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 N2 110.8(3) . . ?
C21 C20 H20 124.7 . . ?
N2 C20 H20 124.6 . . ?
C20 C21 N3 109.1(3) . . ?
C20 C21 H21 125.4 . . ?
N3 C21 H21 125.4 . . ?
C27 C22 C23 121.3(3) . . ?
C27 C22 N2 119.5(3) . . ?
C23 C22 N2 118.9(3) . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 C31 119.0(4) . . ?
C22 C23 C31 123.4(3) . . ?
C25 C24 C23 121.4(4) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C22 117.8(4) . . ?
C26 C27 C28 120.9(4) . . ?
C22 C27 C28 121.1(3) . . ?
C27 C28 C29 113.3(3) . . ?
C27 C28 C30 110.4(3) . . ?
C29 C28 C30 109.5(4) . . ?
C27 C28 H28 107.7 . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.4 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 112.4(3) . . ?
C23 C31 C33 110.7(4) . . ?
C32 C31 C33 108.9(3) . . ?
C23 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
C33 C31 H31 108.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.7 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.3 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 122.2(3) . . ?
C35 C34 N3 119.2(3) . . ?
C39 C34 N3 118.4(3) . . ?
C34 C35 C36 118.1(4) . . ?
C34 C35 C43 120.9(3) . . ?
C36 C35 C43 120.9(4) . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 121.4(4) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 117.3(4) . . ?
C34 C39 C40 122.5(3) . . ?
C38 C39 C40 120.2(3) . . ?
C39 C40 C41 111.4(3) . . ?
C39 C40 C42 111.0(3) . . ?
C41 C40 C42 111.2(3) . . ?
C39 C40 H40 107.6 . . ?
C41 C40 H40 107.6 . . ?
C42 C40 H40 107.7 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.7 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.2 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C35 114.1(4) . . ?
C44 C43 C45 83.8(7) . . ?
C35 C43 C45 106.5(5) . . ?
O3 C46 C47 107.0(4) . . ?
O3 C46 H46A 110.5 . . ?
C47 C46 H46A 110.2 . . ?
O3 C46 H46B 110.2 . . ?
C47 C46 H46B 110.3 . . ?
H46A C46 H46B 108.6 . . ?
C46 C47 C48 105.8(4) . . ?
C46 C47 H47A 110.6 . . ?
C48 C47 H47A 110.7 . . ?
C46 C47 H47B 110.6 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.7 . . ?
C49 C48 C47 106.7(4) . . ?
C49 C48 H48A 110.5 . . ?
C47 C48 H48A 110.6 . . ?
C49 C48 H48B 110.3 . . ?
C47 C48 H48B 110.2 . . ?
H48A C48 H48B 108.6 . . ?
O3 C49 C48 107.8(4) . . ?
O3 C49 H49A 110.1 . . ?
C48 C49 H49A 110.0 . . ?
O3 C49 H49B 110.2 . . ?
C48 C49 H49B 110.3 . . ?
H49A C49 H49B 108.5 . . ?
O4 C50 C51 106.1(3) . . ?
O4 C50 H50A 110.6 . . ?
C51 C50 H50A 110.4 . . ?
O4 C50 H50B 110.3 . . ?
C51 C50 H50B 110.8 . . ?
H50A C50 H50B 108.7 . . ?
C52 C51 C50 109.1(4) . . ?
C52 C51 H51A 110.1 . . ?
C50 C51 H51A 109.6 . . ?
C52 C51 H51B 109.7 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 C53 110.3(4) . . ?
C51 C52 H52A 109.8 . . ?
C53 C52 H52A 110.0 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 108.1 . . ?
O4 C53 C52 105.6(3) . . ?
O4 C53 H53A 110.5 . . ?
C52 C53 H53A 111.1 . . ?
O4 C53 H53B 110.7 . . ?
C52 C53 H53B 110.2 . . ?
H53A C53 H53B 108.7 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.065
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1042268'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ScCOMePy
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H79 B N4 O Sc Si'
_chemical_formula_weight         944.12

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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                   12.7148(12)
_cell_length_b                   14.2837(16)
_cell_length_c                   15.4973(17)
_cell_angle_alpha                102.293(4)
_cell_angle_beta                 99.228(4)
_cell_angle_gamma                91.066(4)
_cell_volume                     2710.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    258
_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          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1018
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_T_max  0.9610
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60753
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9527
_reflns_number_gt                8066
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0579P)²+1.3104P] 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         9527
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.72022(2) 1.07957(2) 0.29833(2) 0.02103(10) Uani 1 1 d . . .
Si1 Si 0.62489(4) 1.26052(3) 0.25780(3) 0.02565(13) Uani 1 1 d . . .
B1 B 0.76018(15) 0.76903(14) 0.27422(13) 0.0211(4) Uani 1 1 d . . .
N1 N 0.58038(11) 1.14501(10) 0.25754(10) 0.0249(3) Uani 1 1 d . . .
N2 N 0.83369(11) 0.74231(10) 0.21288(10) 0.0238(3) Uani 1 1 d . . .
N3 N 0.72937(11) 0.68048(10) 0.29517(10) 0.0227(3) Uani 1 1 d . . .
N4 N 0.68107(12) 1.06119(10) 0.43256(10) 0.0258(3) Uani 1 1 d . . .
O1 O 0.72329(10) 0.94243(8) 0.26791(8) 0.0269(3) Uani 1 1 d . . .
C1 C 0.76994(14) 1.23926(12) 0.28418(12) 0.0259(4) Uani 1 1 d . . .
C2 C 0.81868(14) 1.17240(13) 0.22076(13) 0.0280(4) Uani 1 1 d . . .
C3 C 0.90040(14) 1.12829(13) 0.26741(14) 0.0303(4) Uani 1 1 d . . .
C4 C 0.90312(14) 1.16463(13) 0.36034(14) 0.0312(4) Uani 1 1 d . . .
C5 C 0.82469(14) 1.23332(13) 0.37103(13) 0.0283(4) Uani 1 1 d . . .
C6 C 0.81180(17) 1.29420(15) 0.46049(14) 0.0382(5) Uani 1 1 d . . .
H6A H 0.8102 1.2533 0.5037 0.057 Uiso 1 1 d R . .
H6B H 0.7449 1.3270 0.4541 0.057 Uiso 1 1 d R . .
H6C H 0.8719 1.3419 0.4818 0.057 Uiso 1 1 d R . .
C7 C 0.98148(17) 1.13959(17) 0.43497(16) 0.0455(5) Uani 1 1 d . . .
H7A H 0.9449 1.0989 0.4657 0.068 Uiso 1 1 d R . .
H7B H 1.0110 1.1986 0.4777 0.068 Uiso 1 1 d R . .
H7C H 1.0394 1.1051 0.4099 0.068 Uiso 1 1 d R . .
C8 C 0.97536(16) 1.05934(16) 0.22658(16) 0.0434(5) Uani 1 1 d . . .
H8A H 0.9417 0.9943 0.2107 0.065 Uiso 1 1 d R . .
H8B H 1.0411 1.0611 0.2698 0.065 Uiso 1 1 d R . .
H8C H 0.9923 1.0774 0.1726 0.065 Uiso 1 1 d R . .
C9 C 0.78797(17) 1.14957(16) 0.11991(14) 0.0399(5) Uani 1 1 d . . .
H9A H 0.8289 1.0964 0.0940 0.060 Uiso 1 1 d R . .
H9B H 0.8036 1.2062 0.0970 0.060 Uiso 1 1 d R . .
H9C H 0.7115 1.1313 0.1033 0.060 Uiso 1 1 d R . .
C10 C 0.58368(18) 1.29582(17) 0.14874(15) 0.0447(5) Uani 1 1 d . . .
H10A H 0.5941 1.2428 0.0996 0.067 Uiso 1 1 d R . .
H10B H 0.6271 1.3526 0.1471 0.067 Uiso 1 1 d R . .
H10C H 0.5082 1.3106 0.1422 0.067 Uiso 1 1 d R . .
C11 C 0.57911(17) 1.35948(15) 0.34142(16) 0.0421(5) Uani 1 1 d . . .
H11A H 0.5072 1.3757 0.3177 0.063 Uiso 1 1 d R . .
H11B H 0.6282 1.4161 0.3528 0.063 Uiso 1 1 d R . .
H11C H 0.5780 1.3384 0.3975 0.063 Uiso 1 1 d R . .
C12 C 0.47503(14) 1.10734(13) 0.23315(12) 0.0238(4) Uani 1 1 d . . .
C13 C 0.45218(14) 1.01174(13) 0.18760(13) 0.0297(4) Uani 1 1 d . . .
H13 H 0.5093 0.9722 0.1742 0.036 Uiso 1 1 d R . .
C14 C 0.34838(15) 0.97331(14) 0.16153(14) 0.0357(5) Uani 1 1 d . . .
H14 H 0.3354 0.9083 0.1301 0.043 Uiso 1 1 d R . .
C15 C 0.26329(15) 1.02830(15) 0.18070(14) 0.0357(5) Uani 1 1 d . . .
H15 H 0.1920 1.0019 0.1625 0.043 Uiso 1 1 d R . .
C16 C 0.28401(15) 1.12201(15) 0.22668(15) 0.0383(5) Uani 1 1 d . . .
H16 H 0.2263 1.1604 0.2409 0.046 Uiso 1 1 d R . .
C17 C 0.38737(15) 1.16128(14) 0.25259(14) 0.0339(4) Uani 1 1 d . . .
H17 H 0.3993 1.2263 0.2843 0.041 Uiso 1 1 d R . .
C18 C 0.71598(13) 0.86949(12) 0.31582(11) 0.0211(4) Uani 1 1 d . . .
H18 H 0.6384 0.8573 0.3162 0.025 Uiso 1 1 d R . .
C19 C 0.76911(15) 0.90808(13) 0.41467(12) 0.0273(4) Uani 1 1 d . . .
H19A H 0.7769 0.8537 0.4451 0.033 Uiso 1 1 d R . .
H19B H 0.8416 0.9355 0.4158 0.033 Uiso 1 1 d R . .
C20 C 0.70801(14) 0.98348(13) 0.46636(12) 0.0265(4) Uani 1 1 d . . .
C21 C 0.67757(18) 0.97312(15) 0.54631(13) 0.0381(5) Uani 1 1 d . . .
H21 H 0.6973 0.9185 0.5698 0.046 Uiso 1 1 d R . .
C22 C 0.61912(19) 1.04134(16) 0.59172(14) 0.0428(5) Uani 1 1 d . . .
H22 H 0.5990 1.0344 0.6466 0.051 Uiso 1 1 d R . .
C23 C 0.59033(17) 1.11926(15) 0.55664(14) 0.0384(5) Uani 1 1 d . . .
H23 H 0.5496 1.1672 0.5862 0.046 Uiso 1 1 d R . .
C24 C 0.62218(16) 1.12602(14) 0.47715(13) 0.0330(4) Uani 1 1 d . . .
H24 H 0.6014 1.1795 0.4523 0.040 Uiso 1 1 d R . .
C25 C 0.88385(14) 0.79175(13) 0.15669(12) 0.0270(4) Uani 1 1 d . . .
C26 C 0.99577(15) 0.80113(13) 0.17057(14) 0.0323(4) Uani 1 1 d . A .
C27 C 1.04280(17) 0.83722(15) 0.10804(15) 0.0405(5) Uani 1 1 d . . .
H27 H 1.1184 0.8420 0.1143 0.049 Uiso 1 1 d R . .
C28 C 0.98193(18) 0.86596(16) 0.03753(15) 0.0443(5) Uani 1 1 d . . .
H28 H 1.0157 0.8910 -0.0038 0.053 Uiso 1 1 d R . .
C29 C 0.87252(18) 0.85855(16) 0.02664(14) 0.0405(5) Uani 1 1 d . . .
H29 H 0.8313 0.8802 -0.0214 0.049 Uiso 1 1 d R . .
C30 C 0.82081(15) 0.81974(13) 0.08504(12) 0.0301(4) Uani 1 1 d . . .
C31 C 0.69991(15) 0.80329(14) 0.06738(12) 0.0316(4) Uani 1 1 d . . .
H31 H 0.6764 0.8088 0.1267 0.038 Uiso 1 1 d R . .
C32 C 0.64134(18) 0.87646(17) 0.02186(15) 0.0449(5) Uani 1 1 d . . .
H32A H 0.6658 0.9414 0.0555 0.067 Uiso 1 1 d R . .
H32B H 0.5644 0.8672 0.0202 0.067 Uiso 1 1 d R . .
H32C H 0.6561 0.8679 -0.0394 0.067 Uiso 1 1 d R . .
C33 C 0.66888(18) 0.70105(16) 0.01331(15) 0.0427(5) Uani 1 1 d . . .
H33A H 0.6898 0.6935 -0.0459 0.064 Uiso 1 1 d R . .
H33B H 0.5915 0.6890 0.0063 0.064 Uiso 1 1 d R . .
H33C H 0.7054 0.6552 0.0449 0.064 Uiso 1 1 d R . .
C34 C 1.06304(15) 0.77686(16) 0.25244(16) 0.0413(5) Uani 1 1 d . . .
H34 H 1.0264 0.7212 0.2672 0.050 Uiso 1 1 d R A .
C37 C 0.84332(14) 0.64266(13) 0.19989(13) 0.0288(4) Uani 1 1 d . . .
H37 H 0.8873 0.6067 0.1624 0.035 Uiso 1 1 d R . .
C38 C 0.78203(14) 0.60619(13) 0.24762(12) 0.0271(4) Uani 1 1 d . . .
H38 H 0.7749 0.5403 0.2493 0.033 Uiso 1 1 d R . .
C39 C 0.64225(14) 0.65827(12) 0.33742(12) 0.0245(4) Uani 1 1 d . . .
C40 C 0.66172(16) 0.64739(13) 0.42630(13) 0.0301(4) Uani 1 1 d . . .
C41 C 0.57490(18) 0.62343(15) 0.46360(14) 0.0403(5) Uani 1 1 d . . .
H41 H 0.5860 0.6155 0.5236 0.048 Uiso 1 1 d R . .
C42 C 0.47290(18) 0.61109(15) 0.41434(15) 0.0430(5) Uani 1 1 d . . .
H42 H 0.4145 0.5953 0.4409 0.052 Uiso 1 1 d R . .
C43 C 0.45549(16) 0.62158(14) 0.32726(15) 0.0379(5) Uani 1 1 d . . .
H43 H 0.3849 0.6131 0.2944 0.046 Uiso 1 1 d R . .
C44 C 0.53939(14) 0.64450(13) 0.28610(13) 0.0284(4) Uani 1 1 d . . .
C45 C 0.51864(15) 0.65111(14) 0.18845(13) 0.0324(4) Uani 1 1 d . . .
H45 H 0.5893 0.6636 0.1713 0.039 Uiso 1 1 d R . .
C46 C 0.45014(19) 0.73406(17) 0.17312(16) 0.0479(6) Uani 1 1 d . . .
H46A H 0.3799 0.7240 0.1891 0.072 Uiso 1 1 d R . .
H46B H 0.4415 0.7374 0.1099 0.072 Uiso 1 1 d R . .
H46C H 0.4848 0.7942 0.2105 0.072 Uiso 1 1 d R . .
C47 C 0.4697(3) 0.55749(18) 0.12747(17) 0.0636(7) Uani 1 1 d . . .
H47A H 0.5161 0.5052 0.1367 0.095 Uiso 1 1 d R . .
H47B H 0.4622 0.5631 0.0649 0.095 Uiso 1 1 d R . .
H47C H 0.3994 0.5438 0.1415 0.095 Uiso 1 1 d R . .
C48 C 0.77440(17) 0.65547(14) 0.47851(13) 0.0359(5) Uani 1 1 d . . .
H48 H 0.8196 0.6946 0.4506 0.043 Uiso 1 1 d R . .
C49 C 0.8205(2) 0.55671(17) 0.47181(16) 0.0492(6) Uani 1 1 d . . .
H49A H 0.7794 0.5176 0.5010 0.074 Uiso 1 1 d R . .
H49B H 0.8952 0.5640 0.5016 0.074 Uiso 1 1 d R . .
H49C H 0.8165 0.5251 0.4086 0.074 Uiso 1 1 d R . .
C50 C 0.7821(2) 0.70518(16) 0.57705(14) 0.0506(6) Uani 1 1 d . . .
H50A H 0.7502 0.7676 0.5815 0.076 Uiso 1 1 d R . .
H50B H 0.8573 0.7146 0.6055 0.076 Uiso 1 1 d R . .
H50C H 0.7439 0.6652 0.6074 0.076 Uiso 1 1 d R . .
C51 C 0.7961(3) 0.3868(3) 0.0257(2) 0.0870(10) Uani 1 1 d . . .
H51A H 0.8184 0.3221 0.0031 0.130 Uiso 1 1 d R . .
H51B H 0.7187 0.3887 0.0081 0.130 Uiso 1 1 d R . .
H51C H 0.8147 0.4033 0.0912 0.130 Uiso 1 1 d R . .
C52 C 0.8519(2) 0.4574(2) -0.01291(19) 0.0709(8) Uani 1 1 d . . .
H52A H 0.8247 0.5218 0.0062 0.085 Uiso 1 1 d R . .
H52B H 0.8351 0.4389 -0.0791 0.085 Uiso 1 1 d R . .
C53 C 0.9708(3) 0.4626(2) 0.0159(2) 0.0692(8) Uani 1 1 d . . .
H53A H 0.9868 0.4761 0.0821 0.083 Uiso 1 1 d R . .
H53B H 0.9981 0.3992 -0.0069 0.083 Uiso 1 1 d R . .
C54 C 0.1991(2) 0.4331(2) 0.2320(2) 0.0677(8) Uani 1 1 d . . .
H54 H 0.2689 0.4454 0.2211 0.081 Uiso 1 1 d R . .
C55 C 0.1444(3) 0.3484(2) 0.19003(19) 0.0671(8) Uani 1 1 d . . .
H55 H 0.1756 0.3024 0.1492 0.081 Uiso 1 1 d R . .
C56 C 0.0449(2) 0.3299(2) 0.2066(2) 0.0655(8) Uani 1 1 d . . .
H56 H 0.0071 0.2706 0.1779 0.079 Uiso 1 1 d R . .
C57 C -0.0004(2) 0.3962(2) 0.2644(2) 0.0648(8) Uani 1 1 d . . .
H57 H -0.0697 0.3830 0.2759 0.078 Uiso 1 1 d R . .
C58 C 0.0539(2) 0.4821(2) 0.30604(19) 0.0632(7) Uani 1 1 d . . .
H58 H 0.0220 0.5287 0.3459 0.076 Uiso 1 1 d R . .
C59 C 0.1541(2) 0.5001(2) 0.2896(2) 0.0661(8) Uani 1 1 d . . .
H59 H 0.1923 0.5592 0.3183 0.079 Uiso 1 1 d R . .
C35 C 1.0559(5) 0.8499(6) 0.3308(10) 0.0555(9) Uani 0.50 1 d P A 1
H35A H 1.0834 0.9117 0.3234 0.083 Uiso 0.50 1 calc PR A 1
H35B H 1.0982 0.8331 0.3835 0.083 Uiso 0.50 1 calc PR A 1
H35C H 0.9811 0.8545 0.3390 0.083 Uiso 0.50 1 calc PR A 1
C36 C 1.1723(14) 0.7518(11) 0.2263(4) 0.0555(9) Uani 0.50 1 d P A 1
H36A H 1.2076 0.8089 0.2157 0.083 Uiso 0.50 1 calc PR A 1
H36B H 1.1625 0.7011 0.1715 0.083 Uiso 0.50 1 calc PR A 1
H36C H 1.2166 0.7292 0.2748 0.083 Uiso 0.50 1 calc PR A 1
C60 C 1.0888(5) 0.8709(5) 0.3332(10) 0.0555(9) Uani 0.50 1 d P A 2
H60A H 1.0219 0.8999 0.3452 0.083 Uiso 0.50 1 calc PR A 2
H60B H 1.1345 0.9174 0.3161 0.083 Uiso 0.50 1 calc PR A 2
H60C H 1.1254 0.8525 0.3872 0.083 Uiso 0.50 1 calc PR A 2
C61 C 1.1779(14) 0.7477(11) 0.2506(4) 0.0555(9) Uani 0.50 1 d P A 2
H61A H 1.2221 0.8025 0.2455 0.083 Uiso 0.50 1 calc PR A 2
H61B H 1.1794 0.6945 0.1992 0.083 Uiso 0.50 1 calc PR A 2
H61C H 1.2057 0.7273 0.3061 0.083 Uiso 0.50 1 calc PR 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 O1 1.9175(12) . ?
Sc1 N1 2.0947(15) . ?
Sc1 N4 2.2811(15) . ?
Sc1 C1 2.4195(17) . ?
Sc1 C2 2.4229(18) . ?
Sc1 C5 2.4929(18) . ?
Sc1 C3 2.5293(17) . ?
Sc1 C4 2.5473(18) . ?
Sc1 Si1 3.0179(6) . ?
Si1 N1 1.7333(15) . ?
Si1 C10 1.864(2) . ?
Si1 C1 1.8689(19) . ?
Si1 C11 1.873(2) . ?
B1 N3 1.434(2) . ?
B1 N2 1.438(2) . ?
B1 C18 1.595(3) . ?
N1 C12 1.397(2) . ?
N2 C37 1.405(2) . ?
N2 C25 1.445(2) . ?
N3 C38 1.403(2) . ?
N3 C39 1.437(2) . ?
N4 C24 1.347(2) . ?
N4 C20 1.352(2) . ?
O1 C18 1.412(2) . ?
C1 C5 1.433(3) . ?
C1 C2 1.442(3) . ?
C2 C3 1.406(3) . ?
C2 C9 1.511(3) . ?
C3 C4 1.418(3) . ?
C3 C8 1.497(3) . ?
C4 C5 1.416(3) . ?
C4 C7 1.509(3) . ?
C5 C6 1.507(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 C13 1.399(3) . ?
C12 C17 1.403(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.550(2) . ?
C18 H18 1.0000 . ?
C19 C20 1.506(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.392(3) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.397(3) . ?
C25 C26 1.404(3) . ?
C26 C27 1.396(3) . ?
C26 C34 1.521(3) . ?
C27 C28 1.376(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.522(3) . ?
C31 C32 1.523(3) . ?
C31 C33 1.530(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.439(11) . ?
C34 C61 1.529(14) . ?
C34 C36 1.537(15) . ?
C34 C60 1.617(10) . ?
C34 H34 1.0000 . ?
C37 C38 1.327(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.402(3) . ?
C39 C44 1.404(3) . ?
C40 C41 1.394(3) . ?
C40 C48 1.518(3) . ?
C41 C42 1.383(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.517(3) . ?
C45 C47 1.520(3) . ?
C45 C46 1.520(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.527(3) . ?
C48 C50 1.528(3) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.499(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.502(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C53 1.498(6) 2_765 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.363(4) . ?
C54 C59 1.364(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.363(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.362(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.373(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.369(4) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 N1 119.34(6) . . ?
O1 Sc1 N4 86.24(5) . . ?
N1 Sc1 N4 97.00(6) . . ?
O1 Sc1 C1 152.95(6) . . ?
N1 Sc1 C1 72.03(6) . . ?
N4 Sc1 C1 118.06(6) . . ?
O1 Sc1 C2 118.31(6) . . ?
N1 Sc1 C2 90.03(6) . . ?
N4 Sc1 C2 146.74(6) . . ?
C1 Sc1 C2 34.65(6) . . ?
O1 Sc1 C5 145.74(6) . . ?
N1 Sc1 C5 94.89(6) . . ?
N4 Sc1 C5 91.31(6) . . ?
C1 Sc1 C5 33.88(6) . . ?
C2 Sc1 C5 55.62(6) . . ?
O1 Sc1 C3 100.92(6) . . ?
N1 Sc1 C3 122.57(6) . . ?
N4 Sc1 C3 126.60(6) . . ?
C1 Sc1 C3 55.92(6) . . ?
C2 Sc1 C3 32.90(6) . . ?
C5 Sc1 C3 54.45(6) . . ?
O1 Sc1 C4 113.73(6) . . ?
N1 Sc1 C4 125.85(6) . . ?
N4 Sc1 C4 96.31(6) . . ?
C1 Sc1 C4 55.49(6) . . ?
C2 Sc1 C4 54.59(6) . . ?
C5 Sc1 C4 32.61(6) . . ?
C3 Sc1 C4 32.43(6) . . ?
O1 Sc1 Si1 148.81(4) . . ?
N1 Sc1 Si1 33.92(4) . . ?
N4 Sc1 Si1 108.55(4) . . ?
C1 Sc1 Si1 38.25(4) . . ?
C2 Sc1 Si1 62.60(5) . . ?
C5 Sc1 Si1 63.39(4) . . ?
C3 Sc1 Si1 92.08(5) . . ?
C4 Sc1 Si1 92.33(4) . . ?
N1 Si1 C10 113.46(9) . . ?
N1 Si1 C1 95.48(7) . . ?
C10 Si1 C1 114.59(9) . . ?
N1 Si1 C11 116.28(9) . . ?
C10 Si1 C11 103.80(11) . . ?
C1 Si1 C11 113.73(9) . . ?
N1 Si1 Sc1 42.41(5) . . ?
C10 Si1 Sc1 130.49(8) . . ?
C1 Si1 Sc1 53.27(5) . . ?
C11 Si1 Sc1 125.39(8) . . ?
N3 B1 N2 104.35(15) . . ?
N3 B1 C18 122.96(15) . . ?
N2 B1 C18 132.69(16) . . ?
C12 N1 Si1 126.27(12) . . ?
C12 N1 Sc1 130.05(12) . . ?
Si1 N1 Sc1 103.67(7) . . ?
C37 N2 B1 107.85(14) . . ?
C37 N2 C25 117.35(14) . . ?
B1 N2 C25 134.15(15) . . ?
C38 N3 B1 108.62(14) . . ?
C38 N3 C39 120.02(14) . . ?
B1 N3 C39 129.72(14) . . ?
C24 N4 C20 118.13(16) . . ?
C24 N4 Sc1 119.33(12) . . ?
C20 N4 Sc1 122.35(12) . . ?
C18 O1 Sc1 133.92(10) . . ?
C5 C1 C2 105.87(16) . . ?
C5 C1 Si1 124.52(14) . . ?
C2 C1 Si1 119.74(13) . . ?
C5 C1 Sc1 75.86(10) . . ?
C2 C1 Sc1 72.80(10) . . ?
Si1 C1 Sc1 88.49(7) . . ?
C3 C2 C1 109.23(17) . . ?
C3 C2 C9 123.81(17) . . ?
C1 C2 C9 126.94(17) . . ?
C3 C2 Sc1 77.71(10) . . ?
C1 C2 Sc1 72.55(10) . . ?
C9 C2 Sc1 115.41(12) . . ?
C2 C3 C4 107.81(16) . . ?
C2 C3 C8 126.26(19) . . ?
C4 C3 C8 125.85(18) . . ?
C2 C3 Sc1 69.39(10) . . ?
C4 C3 Sc1 74.48(10) . . ?
C8 C3 Sc1 124.23(13) . . ?
C5 C4 C3 108.38(17) . . ?
C5 C4 C7 125.74(19) . . ?
C3 C4 C7 125.75(18) . . ?
C5 C4 Sc1 71.58(10) . . ?
C3 C4 Sc1 73.09(10) . . ?
C7 C4 Sc1 124.47(13) . . ?
C4 C5 C1 108.69(17) . . ?
C4 C5 C6 123.30(17) . . ?
C1 C5 C6 127.79(17) . . ?
C4 C5 Sc1 75.81(10) . . ?
C1 C5 Sc1 70.25(10) . . ?
C6 C5 Sc1 124.30(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.4 . . ?
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 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 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 120.57(16) . . ?
N1 C12 C17 122.98(16) . . ?
C13 C12 C17 116.45(16) . . ?
C14 C13 C12 121.58(17) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.82(18) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 118.56(18) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121.08(18) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 121.49(18) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.3 . . ?
O1 C18 C19 108.92(14) . . ?
O1 C18 B1 115.80(14) . . ?
C19 C18 B1 111.64(14) . . ?
O1 C18 H18 106.7 . . ?
C19 C18 H18 106.7 . . ?
B1 C18 H18 106.6 . . ?
C20 C19 C18 114.00(14) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
N4 C20 C21 120.24(17) . . ?
N4 C20 C19 118.58(15) . . ?
C21 C20 C19 121.16(17) . . ?
C22 C21 C20 120.61(19) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.10(19) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 118.02(19) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
N4 C24 C23 123.87(19) . . ?
N4 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C30 C25 C26 122.03(17) . . ?
C30 C25 N2 119.28(16) . . ?
C26 C25 N2 118.36(17) . . ?
C27 C26 C25 117.36(19) . . ?
C27 C26 C34 121.22(18) . . ?
C25 C26 C34 121.37(17) . . ?
C28 C27 C26 121.36(19) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 120.25(19) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 117.88(18) . . ?
C29 C30 C31 120.59(18) . . ?
C25 C30 C31 121.43(16) . . ?
C30 C31 C32 113.86(17) . . ?
C30 C31 C33 109.68(16) . . ?
C32 C31 C33 110.91(17) . . ?
C30 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C26 109.9(5) . . ?
C35 C34 C61 111.4(4) . . ?
C26 C34 C61 120.8(3) . . ?
C35 C34 C36 120.3(7) . . ?
C26 C34 C36 106.2(3) . . ?
C61 C34 C36 14.6(4) . . ?
C35 C34 C60 17.7(5) . . ?
C26 C34 C60 110.8(5) . . ?
C61 C34 C60 97.5(7) . . ?
C36 C34 C60 104.3(6) . . ?
C35 C34 H34 100.1 . . ?
C26 C34 H34 108.1 . . ?
C61 C34 H34 104.3 . . ?
C36 C34 H34 111.8 . . ?
C60 C34 H34 115.3 . . ?
C38 C37 N2 110.08(15) . . ?
C38 C37 H37 125.0 . . ?
N2 C37 H37 125.0 . . ?
C37 C38 N3 109.10(16) . . ?
C37 C38 H38 125.4 . . ?
N3 C38 H38 125.5 . . ?
C40 C39 C44 121.87(16) . . ?
C40 C39 N3 120.04(16) . . ?
C44 C39 N3 118.04(16) . . ?
C41 C40 C39 117.90(18) . . ?
C41 C40 C48 120.90(18) . . ?
C39 C40 C48 121.10(17) . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 120.36(18) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 121.3(2) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C39 117.66(18) . . ?
C43 C44 C45 120.19(18) . . ?
C39 C44 C45 122.12(16) . . ?
C44 C45 C47 111.89(18) . . ?
C44 C45 C46 112.26(17) . . ?
C47 C45 C46 110.56(19) . . ?
C44 C45 H45 107.3 . . ?
C47 C45 H45 107.3 . . ?
C46 C45 H45 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 C49 110.80(17) . . ?
C40 C48 C50 113.27(18) . . ?
C49 C48 C50 109.41(18) . . ?
C40 C48 H48 107.7 . . ?
C49 C48 H48 107.7 . . ?
C50 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.4 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C51 C52 C53 112.4(3) . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C53 C53 C52 114.2(3) 2_765 . ?
C53 C53 H53A 108.7 2_765 . ?
C52 C53 H53A 108.7 . . ?
C53 C53 H53B 108.7 2_765 . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C55 C54 C59 120.3(3) . . ?
C55 C54 H54 119.8 . . ?
C59 C54 H54 119.9 . . ?
C54 C55 C56 119.9(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 120.1(3) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 119.5(3) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.2 . . ?
C54 C59 C58 120.0(3) . . ?
C54 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C34 C60 H60A 109.5 . . ?
C34 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C34 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C34 C61 H61A 109.5 . . ?
C34 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C34 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

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 40.46(11) . . . . ?
N4 Sc1 Si1 N1 -74.42(8) . . . . ?
C1 Sc1 Si1 N1 173.50(10) . . . . ?
C2 Sc1 Si1 N1 140.53(9) . . . . ?
C5 Sc1 Si1 N1 -156.31(9) . . . . ?
C3 Sc1 Si1 N1 155.68(9) . . . . ?
C4 Sc1 Si1 N1 -171.87(9) . . . . ?
O1 Sc1 Si1 C10 -40.43(13) . . . . ?
N1 Sc1 Si1 C10 -80.88(12) . . . . ?
N4 Sc1 Si1 C10 -155.30(11) . . . . ?
C1 Sc1 Si1 C10 92.61(12) . . . . ?
C2 Sc1 Si1 C10 59.65(11) . . . . ?
C5 Sc1 Si1 C10 122.81(11) . . . . ?
C3 Sc1 Si1 C10 74.80(11) . . . . ?
C4 Sc1 Si1 C10 107.25(11) . . . . ?
O1 Sc1 Si1 C1 -133.04(10) . . . . ?
N1 Sc1 Si1 C1 -173.50(10) . . . . ?
N4 Sc1 Si1 C1 112.08(8) . . . . ?
C2 Sc1 Si1 C1 -32.96(9) . . . . ?
C5 Sc1 Si1 C1 30.19(9) . . . . ?
C3 Sc1 Si1 C1 -17.82(8) . . . . ?
C4 Sc1 Si1 C1 14.64(8) . . . . ?
O1 Sc1 Si1 C11 132.03(11) . . . . ?
N1 Sc1 Si1 C11 91.58(11) . . . . ?
N4 Sc1 Si1 C11 17.15(9) . . . . ?
C1 Sc1 Si1 C11 -94.93(11) . . . . ?
C2 Sc1 Si1 C11 -127.89(10) . . . . ?
C5 Sc1 Si1 C11 -64.74(10) . . . . ?
C3 Sc1 Si1 C11 -112.75(10) . . . . ?
C4 Sc1 Si1 C11 -80.29(10) . . . . ?
C10 Si1 N1 C12 -53.62(17) . . . . ?
C1 Si1 N1 C12 -173.45(15) . . . . ?
C11 Si1 N1 C12 66.66(17) . . . . ?
Sc1 Si1 N1 C12 -178.68(19) . . . . ?
C10 Si1 N1 Sc1 125.06(9) . . . . ?
C1 Si1 N1 Sc1 5.23(8) . . . . ?
C11 Si1 N1 Sc1 -114.65(9) . . . . ?
O1 Sc1 N1 C12 21.29(17) . . . . ?
N4 Sc1 N1 C12 -68.33(15) . . . . ?
C1 Sc1 N1 C12 174.39(16) . . . . ?
C2 Sc1 N1 C12 144.26(15) . . . . ?
C5 Sc1 N1 C12 -160.25(15) . . . . ?
C3 Sc1 N1 C12 149.38(14) . . . . ?
C4 Sc1 N1 C12 -171.34(14) . . . . ?
Si1 Sc1 N1 C12 178.6(2) . . . . ?
O1 Sc1 N1 Si1 -157.33(6) . . . . ?
N4 Sc1 N1 Si1 113.06(7) . . . . ?
C1 Sc1 N1 Si1 -4.23(7) . . . . ?
C2 Sc1 N1 Si1 -34.35(8) . . . . ?
C5 Sc1 N1 Si1 21.13(8) . . . . ?
C3 Sc1 N1 Si1 -29.24(10) . . . . ?
C4 Sc1 N1 Si1 10.04(11) . . . . ?
N3 B1 N2 C37 0.16(18) . . . . ?
C18 B1 N2 C37 179.82(18) . . . . ?
N3 B1 N2 C25 170.29(17) . . . . ?
C18 B1 N2 C25 -10.0(3) . . . . ?
N2 B1 N3 C38 -0.42(18) . . . . ?
C18 B1 N3 C38 179.87(15) . . . . ?
N2 B1 N3 C39 -165.46(16) . . . . ?
C18 B1 N3 C39 14.8(3) . . . . ?
O1 Sc1 N4 C24 -150.70(14) . . . . ?
N1 Sc1 N4 C24 -31.58(14) . . . . ?
C1 Sc1 N4 C24 41.76(15) . . . . ?
C2 Sc1 N4 C24 69.27(18) . . . . ?
C5 Sc1 N4 C24 63.51(14) . . . . ?
C3 Sc1 N4 C24 108.49(14) . . . . ?
C4 Sc1 N4 C24 95.81(14) . . . . ?
Si1 Sc1 N4 C24 1.22(14) . . . . ?
O1 Sc1 N4 C20 24.24(13) . . . . ?
N1 Sc1 N4 C20 143.36(13) . . . . ?
C1 Sc1 N4 C20 -143.30(13) . . . . ?
C2 Sc1 N4 C20 -115.80(15) . . . . ?
C5 Sc1 N4 C20 -121.56(14) . . . . ?
C3 Sc1 N4 C20 -76.58(15) . . . . ?
C4 Sc1 N4 C20 -89.25(14) . . . . ?
Si1 Sc1 N4 C20 176.15(12) . . . . ?
N1 Sc1 O1 C18 -102.17(15) . . . . ?
N4 Sc1 O1 C18 -6.25(15) . . . . ?
C1 Sc1 O1 C18 149.00(15) . . . . ?
C2 Sc1 O1 C18 150.17(14) . . . . ?
C5 Sc1 O1 C18 80.56(18) . . . . ?
C3 Sc1 O1 C18 120.32(15) . . . . ?
C4 Sc1 O1 C18 88.99(15) . . . . ?
Si1 Sc1 O1 C18 -126.71(13) . . . . ?
N1 Si1 C1 C5 -76.06(16) . . . . ?
C10 Si1 C1 C5 165.01(15) . . . . ?
C11 Si1 C1 C5 45.81(18) . . . . ?
Sc1 Si1 C1 C5 -71.66(14) . . . . ?
N1 Si1 C1 C2 64.75(15) . . . . ?
C10 Si1 C1 C2 -54.18(17) . . . . ?
C11 Si1 C1 C2 -173.38(14) . . . . ?
Sc1 Si1 C1 C2 69.16(13) . . . . ?
N1 Si1 C1 Sc1 -4.40(7) . . . . ?
C10 Si1 C1 Sc1 -123.34(9) . . . . ?
C11 Si1 C1 Sc1 117.47(9) . . . . ?
O1 Sc1 C1 C5 -110.10(15) . . . . ?
N1 Sc1 C1 C5 130.05(11) . . . . ?
N4 Sc1 C1 C5 41.64(12) . . . . ?
C2 Sc1 C1 C5 -111.91(15) . . . . ?
C3 Sc1 C1 C5 -75.42(11) . . . . ?
C4 Sc1 C1 C5 -35.92(10) . . . . ?
Si1 Sc1 C1 C5 126.24(13) . . . . ?
O1 Sc1 C1 C2 1.81(19) . . . . ?
N1 Sc1 C1 C2 -118.04(11) . . . . ?
N4 Sc1 C1 C2 153.55(10) . . . . ?
C5 Sc1 C1 C2 111.91(15) . . . . ?
C3 Sc1 C1 C2 36.48(10) . . . . ?
C4 Sc1 C1 C2 75.99(11) . . . . ?
Si1 Sc1 C1 C2 -121.85(13) . . . . ?
O1 Sc1 C1 Si1 123.66(11) . . . . ?
N1 Sc1 C1 Si1 3.81(6) . . . . ?
N4 Sc1 C1 Si1 -84.60(8) . . . . ?
C2 Sc1 C1 Si1 121.85(13) . . . . ?
C5 Sc1 C1 Si1 -126.24(13) . . . . ?
C3 Sc1 C1 Si1 158.33(10) . . . . ?
C4 Sc1 C1 Si1 -162.16(10) . . . . ?
C5 C1 C2 C3 -0.48(19) . . . . ?
Si1 C1 C2 C3 -147.71(13) . . . . ?
Sc1 C1 C2 C3 -69.76(12) . . . . ?
C5 C1 C2 C9 178.33(17) . . . . ?
Si1 C1 C2 C9 31.1(2) . . . . ?
Sc1 C1 C2 C9 109.05(18) . . . . ?
C5 C1 C2 Sc1 69.28(12) . . . . ?
Si1 C1 C2 Sc1 -77.95(11) . . . . ?
O1 Sc1 C2 C3 -64.11(13) . . . . ?
N1 Sc1 C2 C3 172.05(11) . . . . ?
N4 Sc1 C2 C3 69.16(16) . . . . ?
C1 Sc1 C2 C3 114.95(16) . . . . ?
C5 Sc1 C2 C3 76.15(12) . . . . ?
C4 Sc1 C2 C3 36.14(11) . . . . ?
Si1 Sc1 C2 C3 151.27(12) . . . . ?
O1 Sc1 C2 C1 -179.07(10) . . . . ?
N1 Sc1 C2 C1 57.10(11) . . . . ?
N4 Sc1 C2 C1 -45.79(16) . . . . ?
C5 Sc1 C2 C1 -38.81(10) . . . . ?
C3 Sc1 C2 C1 -114.95(16) . . . . ?
C4 Sc1 C2 C1 -78.81(11) . . . . ?
Si1 Sc1 C2 C1 36.32(9) . . . . ?
O1 Sc1 C2 C9 57.69(15) . . . . ?
N1 Sc1 C2 C9 -66.15(14) . . . . ?
N4 Sc1 C2 C9 -169.03(12) . . . . ?
C1 Sc1 C2 C9 -123.24(19) . . . . ?
C5 Sc1 C2 C9 -162.05(16) . . . . ?
C3 Sc1 C2 C9 121.81(19) . . . . ?
C4 Sc1 C2 C9 157.94(17) . . . . ?
Si1 Sc1 C2 C9 -86.92(14) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C9 C2 C3 C4 -177.60(17) . . . . ?
Sc1 C2 C3 C4 -65.10(13) . . . . ?
C1 C2 C3 C8 -175.65(17) . . . . ?
C9 C2 C3 C8 5.5(3) . . . . ?
Sc1 C2 C3 C8 117.99(18) . . . . ?
C1 C2 C3 Sc1 66.35(12) . . . . ?
C9 C2 C3 Sc1 -112.50(18) . . . . ?
O1 Sc1 C3 C2 126.23(11) . . . . ?
N1 Sc1 C3 C2 -9.45(14) . . . . ?
N4 Sc1 C3 C2 -140.33(11) . . . . ?
C1 Sc1 C3 C2 -38.50(11) . . . . ?
C5 Sc1 C3 C2 -80.04(12) . . . . ?
C4 Sc1 C3 C2 -116.33(16) . . . . ?
Si1 Sc1 C3 C2 -25.28(11) . . . . ?
O1 Sc1 C3 C4 -117.44(11) . . . . ?
N1 Sc1 C3 C4 106.88(12) . . . . ?
N4 Sc1 C3 C4 -24.00(13) . . . . ?
C1 Sc1 C3 C4 77.84(12) . . . . ?
C2 Sc1 C3 C4 116.33(16) . . . . ?
C5 Sc1 C3 C4 36.29(11) . . . . ?
Si1 Sc1 C3 C4 91.06(11) . . . . ?
O1 Sc1 C3 C8 5.67(18) . . . . ?
N1 Sc1 C3 C8 -130.01(17) . . . . ?
N4 Sc1 C3 C8 99.11(18) . . . . ?
C1 Sc1 C3 C8 -159.1(2) . . . . ?
C2 Sc1 C3 C8 -120.6(2) . . . . ?
C5 Sc1 C3 C8 159.4(2) . . . . ?
C4 Sc1 C3 C8 123.1(2) . . . . ?
Si1 Sc1 C3 C8 -145.83(17) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C8 C3 C4 C5 175.37(17) . . . . ?
Sc1 C3 C4 C5 -63.32(13) . . . . ?
C2 C3 C4 C7 -177.56(18) . . . . ?
C8 C3 C4 C7 -0.6(3) . . . . ?
Sc1 C3 C4 C7 120.67(19) . . . . ?
C2 C3 C4 Sc1 61.77(12) . . . . ?
C8 C3 C4 Sc1 -121.30(18) . . . . ?
O1 Sc1 C4 C5 -171.18(10) . . . . ?
N1 Sc1 C4 C5 20.83(14) . . . . ?
N4 Sc1 C4 C5 -82.53(11) . . . . ?
C1 Sc1 C4 C5 37.37(11) . . . . ?
C2 Sc1 C4 C5 79.97(12) . . . . ?
C3 Sc1 C4 C5 116.65(16) . . . . ?
Si1 Sc1 C4 C5 26.42(11) . . . . ?
O1 Sc1 C4 C3 72.17(12) . . . . ?
N1 Sc1 C4 C3 -95.82(12) . . . . ?
N4 Sc1 C4 C3 160.82(11) . . . . ?
C1 Sc1 C4 C3 -79.28(12) . . . . ?
C2 Sc1 C4 C3 -36.68(11) . . . . ?
C5 Sc1 C4 C3 -116.65(16) . . . . ?
Si1 Sc1 C4 C3 -90.23(11) . . . . ?
O1 Sc1 C4 C7 -49.97(19) . . . . ?
N1 Sc1 C4 C7 142.04(16) . . . . ?
N4 Sc1 C4 C7 38.68(18) . . . . ?
C1 Sc1 C4 C7 158.6(2) . . . . ?
C2 Sc1 C4 C7 -158.8(2) . . . . ?
C5 Sc1 C4 C7 121.2(2) . . . . ?
C3 Sc1 C4 C7 -122.1(2) . . . . ?
Si1 Sc1 C4 C7 147.63(17) . . . . ?
C3 C4 C5 C1 1.3(2) . . . . ?
C7 C4 C5 C1 177.27(18) . . . . ?
Sc1 C4 C5 C1 -63.04(12) . . . . ?
C3 C4 C5 C6 -173.73(17) . . . . ?
C7 C4 C5 C6 2.3(3) . . . . ?
Sc1 C4 C5 C6 121.97(18) . . . . ?
C3 C4 C5 Sc1 64.30(13) . . . . ?
C7 C4 C5 Sc1 -119.70(19) . . . . ?
C2 C1 C5 C4 -0.48(19) . . . . ?
Si1 C1 C5 C4 144.75(14) . . . . ?
Sc1 C1 C5 C4 66.65(13) . . . . ?
C2 C1 C5 C6 174.22(18) . . . . ?
Si1 C1 C5 C6 -40.5(3) . . . . ?
Sc1 C1 C5 C6 -118.64(19) . . . . ?
C2 C1 C5 Sc1 -67.13(11) . . . . ?
Si1 C1 C5 Sc1 78.10(12) . . . . ?
O1 Sc1 C5 C4 14.43(17) . . . . ?
N1 Sc1 C5 C4 -163.18(11) . . . . ?
N4 Sc1 C5 C4 99.68(11) . . . . ?
C1 Sc1 C5 C4 -116.23(16) . . . . ?
C2 Sc1 C5 C4 -76.50(12) . . . . ?
C3 Sc1 C5 C4 -36.09(11) . . . . ?
Si1 Sc1 C5 C4 -150.18(12) . . . . ?
O1 Sc1 C5 C1 130.66(12) . . . . ?
N1 Sc1 C5 C1 -46.95(11) . . . . ?
N4 Sc1 C5 C1 -144.09(11) . . . . ?
C2 Sc1 C5 C1 39.73(10) . . . . ?
C3 Sc1 C5 C1 80.14(12) . . . . ?
C4 Sc1 C5 C1 116.23(16) . . . . ?
Si1 Sc1 C5 C1 -33.95(9) . . . . ?
O1 Sc1 C5 C6 -106.44(16) . . . . ?
N1 Sc1 C5 C6 75.95(16) . . . . ?
N4 Sc1 C5 C6 -21.19(16) . . . . ?
C1 Sc1 C5 C6 122.9(2) . . . . ?
C2 Sc1 C5 C6 162.63(18) . . . . ?
C3 Sc1 C5 C6 -156.97(18) . . . . ?
C4 Sc1 C5 C6 -120.9(2) . . . . ?
Si1 Sc1 C5 C6 88.95(15) . . . . ?
Si1 N1 C12 C13 143.57(15) . . . . ?
Sc1 N1 C12 C13 -34.8(2) . . . . ?
Si1 N1 C12 C17 -36.7(2) . . . . ?
Sc1 N1 C12 C17 144.92(15) . . . . ?
N1 C12 C13 C14 -178.96(17) . . . . ?
C17 C12 C13 C14 1.3(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C12 0.0(3) . . . . ?
N1 C12 C17 C16 179.34(19) . . . . ?
C13 C12 C17 C16 -1.0(3) . . . . ?
Sc1 O1 C18 C19 -33.7(2) . . . . ?
Sc1 O1 C18 B1 -160.48(12) . . . . ?
N3 B1 C18 O1 -159.20(15) . . . . ?
N2 B1 C18 O1 21.2(3) . . . . ?
N3 B1 C18 C19 75.4(2) . . . . ?
N2 B1 C18 C19 -104.2(2) . . . . ?
O1 C18 C19 C20 69.73(19) . . . . ?
B1 C18 C19 C20 -161.16(15) . . . . ?
C24 N4 C20 C21 -1.7(3) . . . . ?
Sc1 N4 C20 C21 -176.68(14) . . . . ?
C24 N4 C20 C19 176.98(16) . . . . ?
Sc1 N4 C20 C19 2.0(2) . . . . ?
C18 C19 C20 N4 -53.5(2) . . . . ?
C18 C19 C20 C21 125.15(19) . . . . ?
N4 C20 C21 C22 0.4(3) . . . . ?
C19 C20 C21 C22 -178.19(19) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C20 N4 C24 C23 2.0(3) . . . . ?
Sc1 N4 C24 C23 177.11(16) . . . . ?
C22 C23 C24 N4 -0.9(3) . . . . ?
C37 N2 C25 C30 103.25(19) . . . . ?
B1 N2 C25 C30 -66.2(3) . . . . ?
C37 N2 C25 C26 -70.3(2) . . . . ?
B1 N2 C25 C26 120.3(2) . . . . ?
C30 C25 C26 C27 -1.9(3) . . . . ?
N2 C25 C26 C27 171.45(16) . . . . ?
C30 C25 C26 C34 175.67(18) . . . . ?
N2 C25 C26 C34 -11.0(3) . . . . ?
C25 C26 C27 C28 2.5(3) . . . . ?
C34 C26 C27 C28 -175.09(19) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C27 C28 C29 C30 -1.6(3) . . . . ?
C28 C29 C30 C25 2.2(3) . . . . ?
C28 C29 C30 C31 -174.28(19) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
N2 C25 C30 C29 -173.63(17) . . . . ?
C26 C25 C30 C31 176.04(17) . . . . ?
N2 C25 C30 C31 2.8(3) . . . . ?
C29 C30 C31 C32 -32.5(3) . . . . ?
C25 C30 C31 C32 151.20(18) . . . . ?
C29 C30 C31 C33 92.4(2) . . . . ?
C25 C30 C31 C33 -83.9(2) . . . . ?
C27 C26 C34 C35 104.3(4) . . . . ?
C25 C26 C34 C35 -73.1(4) . . . . ?
C27 C26 C34 C61 -27.5(9) . . . . ?
C25 C26 C34 C61 155.0(8) . . . . ?
C27 C26 C34 C36 -27.3(7) . . . . ?
C25 C26 C34 C36 155.3(7) . . . . ?
C27 C26 C34 C60 85.4(4) . . . . ?
C25 C26 C34 C60 -92.0(4) . . . . ?
B1 N2 C37 C38 0.2(2) . . . . ?
C25 N2 C37 C38 -171.87(16) . . . . ?
N2 C37 C38 N3 -0.4(2) . . . . ?
B1 N3 C38 C37 0.5(2) . . . . ?
C39 N3 C38 C37 167.29(16) . . . . ?
C38 N3 C39 C40 90.6(2) . . . . ?
B1 N3 C39 C40 -105.8(2) . . . . ?
C38 N3 C39 C44 -87.0(2) . . . . ?
B1 N3 C39 C44 76.6(2) . . . . ?
C44 C39 C40 C41 -0.9(3) . . . . ?
N3 C39 C40 C41 -178.39(16) . . . . ?
C44 C39 C40 C48 175.52(16) . . . . ?
N3 C39 C40 C48 -2.0(2) . . . . ?
C39 C40 C41 C42 -0.2(3) . . . . ?
C48 C40 C41 C42 -176.54(19) . . . . ?
C40 C41 C42 C43 0.5(3) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C42 C43 C44 C39 -1.2(3) . . . . ?
C42 C43 C44 C45 177.15(18) . . . . ?
C40 C39 C44 C43 1.5(3) . . . . ?
N3 C39 C44 C43 179.08(16) . . . . ?
C40 C39 C44 C45 -176.77(16) . . . . ?
N3 C39 C44 C45 0.8(2) . . . . ?
C43 C44 C45 C47 -58.7(2) . . . . ?
C39 C44 C45 C47 119.5(2) . . . . ?
C43 C44 C45 C46 66.3(2) . . . . ?
C39 C44 C45 C46 -115.5(2) . . . . ?
C41 C40 C48 C49 82.2(2) . . . . ?
C39 C40 C48 C49 -94.1(2) . . . . ?
C41 C40 C48 C50 -41.2(3) . . . . ?
C39 C40 C48 C50 142.54(18) . . . . ?
C51 C52 C53 C53 -175.9(3) . . . 2_765 ?
C59 C54 C55 C56 -1.0(5) . . . . ?
C54 C55 C56 C57 0.6(4) . . . . ?
C55 C56 C57 C58 0.2(4) . . . . ?
C56 C57 C58 C59 -0.6(4) . . . . ?
C55 C54 C59 C58 0.5(5) . . . . ?
C57 C58 C59 C54 0.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.069
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1042269'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ScCOEthylene
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H71 B N3 O2 Sc Si'
_chemical_formula_weight         829.96

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.8438(17)
_cell_length_b                   20.755(3)
_cell_length_c                   18.740(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.462(6)
_cell_angle_gamma                90.00
_cell_volume                     4738.4(12)
_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          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_T_max  0.9782
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            104382
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8340
_reflns_number_gt                6944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
Alert level A (suspect C-H bonds in CIF) were observed due to disordered isopropyl groups on boryl moiey.
;

_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)+(0.0465P)²+2.8060P] 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         8340
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.011
_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 0.40570(3) 0.096407(18) 0.70890(2) 0.02134(11) Uani 1 1 d . . .
Si1 Si 0.26456(5) 0.10117(3) 0.54475(3) 0.02661(15) Uani 1 1 d . . .
B1 B 0.74205(19) 0.17316(11) 0.81513(14) 0.0212(5) Uani 1 1 d . . .
O2 O 0.54034(11) 0.14056(7) 0.75594(8) 0.0247(3) Uani 1 1 d . . .
O1 O 0.33252(11) 0.10604(7) 0.79733(9) 0.0311(4) Uani 1 1 d . . .
N1 N 0.29659(14) 0.15226(8) 0.62209(10) 0.0262(4) Uani 1 1 d . . .
N2 N 0.85084(13) 0.17981(9) 0.80877(10) 0.0253(4) Uani 1 1 d . . .
N3 N 0.76047(13) 0.17327(9) 0.89490(10) 0.0248(4) Uani 1 1 d . . .
C1 C 0.33886(17) 0.02963(10) 0.59778(13) 0.0284(5) Uani 1 1 d . . .
C2 C 0.29902(18) -0.00189(10) 0.65241(14) 0.0312(5) Uani 1 1 d . . .
C3 C 0.38903(19) -0.02565(10) 0.71144(14) 0.0336(5) Uani 1 1 d . . .
C4 C 0.48631(18) -0.01101(10) 0.69409(14) 0.0308(5) Uani 1 1 d . . .
C5 C 0.45622(18) 0.02208(10) 0.62500(13) 0.0294(5) Uani 1 1 d . . .
C6 C 0.1800(2) -0.01216(13) 0.64719(16) 0.0459(7) Uani 1 1 d . . .
H6A H 0.1764 -0.0349 0.6922 0.069 Uiso 1 1 d R . .
H6B H 0.1434 -0.0379 0.6025 0.069 Uiso 1 1 d R . .
H6C H 0.1433 0.0297 0.6435 0.069 Uiso 1 1 d R . .
C7 C 0.3828(2) -0.06401(13) 0.77835(16) 0.0473(7) Uani 1 1 d . . .
H7A H 0.3385 -0.0405 0.8038 0.071 Uiso 1 1 d R . .
H7B H 0.4569 -0.0705 0.8134 0.071 Uiso 1 1 d R . .
H7C H 0.3488 -0.1059 0.7613 0.071 Uiso 1 1 d R . .
C8 C 0.6009(2) -0.03093(12) 0.73865(15) 0.0414(6) Uani 1 1 d . . .
H8A H 0.6346 -0.0536 0.7057 0.062 Uiso 1 1 d R . .
H8B H 0.5984 -0.0596 0.7796 0.062 Uiso 1 1 d R . .
H8C H 0.6443 0.0074 0.7597 0.062 Uiso 1 1 d R . .
C9 C 0.53893(19) 0.04276(12) 0.58787(14) 0.0364(6) Uani 1 1 d . . .
H9A H 0.6018 0.0630 0.6253 0.055 Uiso 1 1 d R . .
H9B H 0.5049 0.0737 0.5478 0.055 Uiso 1 1 d R . .
H9C H 0.5639 0.0050 0.5664 0.055 Uiso 1 1 d R . .
C10 C 0.11426(19) 0.08612(13) 0.49756(14) 0.0392(6) Uani 1 1 d . . .
H10A H 0.0787 0.0776 0.5358 0.059 Uiso 1 1 d R . .
H10B H 0.1048 0.0488 0.4641 0.059 Uiso 1 1 d R . .
H10C H 0.0808 0.1241 0.4682 0.059 Uiso 1 1 d R . .
C11 C 0.3169(2) 0.13063(12) 0.46795(14) 0.0395(6) Uani 1 1 d . . .
H11A H 0.2636 0.1606 0.4355 0.059 Uiso 1 1 d R . .
H11B H 0.3274 0.0939 0.4380 0.059 Uiso 1 1 d R . .
H11C H 0.3871 0.1528 0.4901 0.059 Uiso 1 1 d R . .
C12 C 0.26546(16) 0.21646(10) 0.62352(13) 0.0258(5) Uani 1 1 d . . .
C13 C 0.29520(18) 0.25034(11) 0.69188(13) 0.0299(5) Uani 1 1 d . . .
H13 H 0.3381 0.2291 0.7364 0.036 Uiso 1 1 d R . .
C14 C 0.26420(19) 0.31326(11) 0.69652(15) 0.0373(6) Uani 1 1 d . . .
H14 H 0.2857 0.3344 0.7439 0.045 Uiso 1 1 d R . .
C15 C 0.2023(2) 0.34595(12) 0.63314(16) 0.0418(6) Uani 1 1 d . . .
H15 H 0.1811 0.3894 0.6364 0.050 Uiso 1 1 d R . .
C16 C 0.1720(2) 0.31417(12) 0.56513(15) 0.0410(6) Uani 1 1 d . . .
H16 H 0.1294 0.3362 0.5211 0.049 Uiso 1 1 d R . .
C17 C 0.20243(19) 0.25091(11) 0.55966(14) 0.0353(6) Uani 1 1 d . . .
H17 H 0.1804 0.2303 0.5119 0.042 Uiso 1 1 d R . .
C18 C 0.89331(16) 0.17790(10) 0.74609(12) 0.0237(5) Uani 1 1 d . . .
C19 C 0.90153(16) 0.11841(11) 0.71227(13) 0.0273(5) Uani 1 1 d . . .
C20 C 0.94803(18) 0.11843(12) 0.65434(13) 0.0338(6) Uani 1 1 d . . .
H20 H 0.9523 0.0791 0.6294 0.041 Uiso 1 1 d R . .
C21 C 0.98775(18) 0.17391(12) 0.63249(14) 0.0367(6) Uani 1 1 d . . .
H21 H 1.0212 0.1724 0.5940 0.044 Uiso 1 1 d R . .
C22 C 0.97925(18) 0.23159(12) 0.66615(13) 0.0332(5) Uani 1 1 d . . .
H22 H 1.0069 0.2697 0.6506 0.040 Uiso 1 1 d R . .
C23 C 0.93054(17) 0.23507(11) 0.72281(12) 0.0273(5) Uani 1 1 d . . .
C24 C 0.9196(2) 0.30050(11) 0.75584(15) 0.0384(6) Uani 1 1 d . . .
H24 H 0.8719 0.2955 0.7886 0.046 Uiso 1 1 d R . .
C25 C 0.8654(2) 0.34891(13) 0.69434(18) 0.0563(8) Uani 1 1 d . . .
H25A H 0.9125 0.3560 0.6629 0.085 Uiso 1 1 d R . .
H25B H 0.8545 0.3898 0.7173 0.085 Uiso 1 1 d R . .
H25C H 0.7942 0.3321 0.6632 0.085 Uiso 1 1 d R . .
C26 C 1.0316(2) 0.32570(14) 0.80459(18) 0.0592(8) Uani 1 1 d . . .
H26A H 1.0643 0.2951 0.8454 0.089 Uiso 1 1 d R . .
H26B H 1.0222 0.3676 0.8260 0.089 Uiso 1 1 d R . .
H26C H 1.0799 0.3306 0.7736 0.089 Uiso 1 1 d R . .
C27 C 0.86268(19) 0.05624(11) 0.73804(15) 0.0379(6) Uani 1 1 d . . .
H27 H 0.7904 0.0653 0.7455 0.045 Uiso 1 1 d R . .
C28 C 0.9413(3) 0.03320(15) 0.81343(19) 0.0628(9) Uani 1 1 d . . .
H28A H 1.0117 0.0213 0.8072 0.094 Uiso 1 1 d R . .
H28B H 0.9098 -0.0043 0.8308 0.094 Uiso 1 1 d R . .
H28C H 0.9528 0.0679 0.8506 0.094 Uiso 1 1 d R . .
C29 C 0.8449(2) 0.00189(13) 0.68056(19) 0.0552(8) Uani 1 1 d . . .
H29A H 0.7955 0.0166 0.6319 0.083 Uiso 1 1 d R . .
H29B H 0.8124 -0.0353 0.6978 0.083 Uiso 1 1 d R . .
H29C H 0.9156 -0.0106 0.6750 0.083 Uiso 1 1 d R . .
C30 C 0.92543(18) 0.18656(13) 0.88159(13) 0.0369(6) Uani 1 1 d . . .
H30 H 1.0022 0.1931 0.8930 0.044 Uiso 1 1 d R . .
C31 C 0.87295(18) 0.18251(13) 0.93203(13) 0.0361(6) Uani 1 1 d . . .
H31 H 0.9063 0.1854 0.9850 0.043 Uiso 1 1 d R . .
C32 C 0.68932(16) 0.17037(11) 0.94046(11) 0.0245(5) Uani 1 1 d . . .
C33 C 0.67803(18) 0.11186(11) 0.97457(12) 0.0305(5) Uani 1 1 d . B .
C34 C 0.6180(2) 0.11189(12) 1.02492(13) 0.0368(6) Uani 1 1 d . . .
H34 H 0.6102 0.0729 1.0493 0.044 Uiso 1 1 d R . .
C35 C 0.5697(2) 0.16743(13) 1.03977(13) 0.0382(6) Uani 1 1 d . . .
H35 H 0.5296 0.1666 1.0746 0.046 Uiso 1 1 d R . .
C36 C 0.57954(19) 0.22425(12) 1.00411(13) 0.0336(5) Uani 1 1 d . . .
H36 H 0.5448 0.2621 1.0141 0.040 Uiso 1 1 d R . .
C37 C 0.63951(17) 0.22730(11) 0.95377(12) 0.0270(5) Uani 1 1 d . A .
C38 C 0.65079(19) 0.29104(11) 0.91717(13) 0.0337(5) Uani 1 1 d . . .
C41 C 0.7288(2) 0.04942(12) 0.95828(14) 0.0410(6) Uani 1 1 d . . .
C44 C 0.3892(2) 0.12609(14) 0.87397(14) 0.0451(7) Uani 1 1 d . . .
H44A H 0.4593 0.1478 0.8775 0.054 Uiso 1 1 d R . .
H44B H 0.4046 0.0887 0.9086 0.054 Uiso 1 1 d R . .
C45 C 0.3108(2) 0.17198(18) 0.8921(2) 0.0695(10) Uani 1 1 d . . .
H45A H 0.3197 0.1712 0.9465 0.083 Uiso 1 1 d R . .
H45B H 0.3227 0.2165 0.8774 0.083 Uiso 1 1 d R . .
C46 C 0.2009(2) 0.14848(19) 0.84757(19) 0.0689(10) Uani 1 1 d . . .
H46A H 0.1512 0.1852 0.8272 0.083 Uiso 1 1 d R . .
H46B H 0.1688 0.1221 0.8794 0.083 Uiso 1 1 d R . .
C47 C 0.2157(2) 0.10877(17) 0.78491(17) 0.0588(8) Uani 1 1 d . . .
H47A H 0.1857 0.0649 0.7856 0.071 Uiso 1 1 d R . .
H47B H 0.1774 0.1289 0.7357 0.071 Uiso 1 1 d R . .
C48 C 0.62957(15) 0.17671(9) 0.75016(11) 0.0205(4) Uani 1 1 d . . .
C49 C 0.62613(18) 0.19232(11) 0.67054(12) 0.0290(5) Uani 1 1 d . . .
H49A H 0.6969 0.1948 0.6601 0.035 Uiso 1 1 d R . .
H49B H 0.5645 0.1745 0.6289 0.035 Uiso 1 1 d R . .
C50 C 0.60060(18) 0.24447(11) 0.71726(13) 0.0292(5) Uani 1 1 d . . .
H50A H 0.5233 0.2587 0.7047 0.035 Uiso 1 1 d R . .
H50B H 0.6558 0.2790 0.7359 0.035 Uiso 1 1 d R . .
C39 C 0.6993(18) 0.3417(12) 0.9766(18) 0.049(3) Uani 0.50 1 d P A 1
H39A H 0.7102 0.3805 0.9499 0.074 Uiso 0.50 1 d PR A 1
H39B H 0.7699 0.3278 1.0117 0.074 Uiso 0.50 1 d PR A 1
H39C H 0.6484 0.3513 1.0045 0.074 Uiso 0.50 1 d PR A 1
C40 C 0.5384(11) 0.3163(10) 0.8671(11) 0.039(4) Uani 0.50 1 d P A 1
H40A H 0.4909 0.3224 0.8984 0.058 Uiso 0.50 1 d PR A 1
H40B H 0.5076 0.2827 0.8297 0.058 Uiso 0.50 1 d PR A 1
H40C H 0.5434 0.3568 0.8414 0.058 Uiso 0.50 1 d PR A 1
C42 C 0.6336(12) -0.0031(7) 0.9347(7) 0.0553(9) Uani 0.50 1 d P B 1
H42A H 0.6677 -0.0442 0.9290 0.083 Uiso 0.50 1 d PR B 1
H42B H 0.5743 0.0068 0.8883 0.083 Uiso 0.50 1 d PR B 1
H42C H 0.6037 -0.0062 0.9766 0.083 Uiso 0.50 1 d PR B 1
C43 C 0.8181(10) 0.0248(4) 1.0277(6) 0.0553(9) Uani 0.50 1 d P B 1
H43A H 0.7974 0.0129 1.0720 0.083 Uiso 0.50 1 d PR B 1
H43B H 0.8690 0.0613 1.0401 0.083 Uiso 0.50 1 d PR B 1
H43C H 0.8537 -0.0120 1.0122 0.083 Uiso 0.50 1 d PR B 1
C51 C 0.730(2) 0.3384(15) 0.974(2) 0.082(7) Uani 0.50 1 d P A 2
H51A H 0.7371 0.3799 0.9507 0.123 Uiso 0.50 1 d PR A 2
H51B H 0.8022 0.3177 0.9924 0.123 Uiso 0.50 1 d PR A 2
H51C H 0.7015 0.3456 1.0158 0.123 Uiso 0.50 1 d PR A 2
C52 C 0.5406(17) 0.3190(12) 0.8761(14) 0.077(7) Uani 0.50 1 d P A 2
H52A H 0.5038 0.3337 0.9117 0.115 Uiso 0.50 1 d PR A 2
H52B H 0.4929 0.2886 0.8404 0.115 Uiso 0.50 1 d PR A 2
H52C H 0.5560 0.3561 0.8487 0.115 Uiso 0.50 1 d PR A 2
C53 C 0.6593(11) -0.0093(7) 0.9497(7) 0.0553(9) Uani 0.50 1 d P B 2
H53A H 0.6885 -0.0435 0.9253 0.083 Uiso 0.50 1 d PR B 2
H53B H 0.5872 0.0042 0.9163 0.083 Uiso 0.50 1 d PR B 2
H53C H 0.6520 -0.0255 0.9970 0.083 Uiso 0.50 1 d PR B 2
C54 C 0.8446(9) 0.0380(4) 1.0187(6) 0.0553(9) Uani 0.50 1 d P B 2
H54A H 0.8277 0.0373 1.0662 0.083 Uiso 0.50 1 d PR B 2
H54B H 0.8999 0.0712 1.0212 0.083 Uiso 0.50 1 d PR B 2
H54C H 0.8731 -0.0041 1.0103 0.083 Uiso 0.50 1 d PR B 2
H38 H 0.6983 0.2875 0.8759 0.055(8) Uiso 1 1 d R . .
H41 H 0.7605 0.0604 0.9086 0.057(8) 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 O2 1.9083(14) . ?
Sc1 N1 2.1238(18) . ?
Sc1 O1 2.1577(15) . ?
Sc1 C1 2.421(2) . ?
Sc1 C5 2.433(2) . ?
Sc1 C2 2.498(2) . ?
Sc1 C4 2.510(2) . ?
Sc1 C3 2.544(2) . ?
Sc1 Si1 3.0375(8) . ?
Si1 N1 1.7368(19) . ?
Si1 C1 1.871(2) . ?
Si1 C11 1.874(2) . ?
Si1 C10 1.878(2) . ?
B1 N3 1.438(3) . ?
B1 N2 1.446(3) . ?
B1 C48 1.569(3) . ?
O2 C48 1.402(2) . ?
O1 C47 1.445(3) . ?
O1 C44 1.450(3) . ?
N1 C12 1.394(3) . ?
N2 C30 1.404(3) . ?
N2 C18 1.444(3) . ?
N3 C31 1.404(3) . ?
N3 C32 1.436(3) . ?
C1 C5 1.439(3) . ?
C1 C2 1.439(3) . ?
C2 C3 1.412(3) . ?
C2 C6 1.515(3) . ?
C3 C4 1.420(3) . ?
C3 C7 1.509(3) . ?
C4 C5 1.407(3) . ?
C4 C8 1.502(3) . ?
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 C13 1.404(3) . ?
C12 C17 1.409(3) . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.400(3) . ?
C18 C19 1.407(3) . ?
C19 C20 1.395(3) . ?
C19 C27 1.516(3) . ?
C20 C21 1.373(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.517(3) . ?
C24 C25 1.521(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 1.530(4) . ?
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 1.326(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.401(3) . ?
C32 C37 1.403(3) . ?
C33 C34 1.395(3) . ?
C33 C41 1.524(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.518(3) . ?
C38 C52 1.50(2) . ?
C38 C39 1.51(3) . ?
C38 C40 1.542(17) . ?
C38 C51 1.56(3) . ?
C38 H38 1.1289 . ?
C41 C53 1.488(19) . ?
C41 C43 1.525(14) . ?
C41 C54 1.576(14) . ?
C41 C42 1.592(18) . ?
C41 H41 1.1516 . ?
C44 C45 1.501(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.477(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.495(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.514(3) . ?
C48 C50 1.533(3) . ?
C49 C50 1.492(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H51A 1.1170 . ?
C39 H51B 1.3539 . ?
C39 H51C 0.7323 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H52A 1.1236 . ?
C40 H52B 0.8585 . ?
C40 H52C 0.9491 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H53A 1.1437 . ?
C42 H53B 0.6060 . ?
C42 H53C 1.2080 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H54A 0.7388 . ?
C43 H54B 1.4596 . ?
C43 H54C 1.0543 . ?
C51 H39A 0.9765 . ?
C51 H39B 0.7643 . ?
C51 H39C 1.3735 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H40A 0.8693 . ?
C52 H40B 1.1279 . ?
C52 H40C 1.0265 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H42A 0.8444 . ?
C53 H42B 1.3536 . ?
C53 H42C 0.9990 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H43A 1.4217 . ?
C54 H43B 0.6424 . ?
C54 H43C 1.0560 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sc1 N1 111.92(7) . . ?
O2 Sc1 O1 98.75(6) . . ?
N1 Sc1 O1 101.27(6) . . ?
O2 Sc1 C1 134.01(7) . . ?
N1 Sc1 C1 71.66(7) . . ?
O1 Sc1 C1 126.27(7) . . ?
O2 Sc1 C5 102.41(7) . . ?
N1 Sc1 C5 95.59(7) . . ?
O1 Sc1 C5 145.61(7) . . ?
C1 Sc1 C5 34.48(7) . . ?
O2 Sc1 C2 152.01(7) . . ?
N1 Sc1 C2 88.90(7) . . ?
O1 Sc1 C2 95.00(7) . . ?
C1 Sc1 C2 33.96(7) . . ?
C5 Sc1 C2 55.33(7) . . ?
O2 Sc1 C4 97.61(7) . . ?
N1 Sc1 C4 126.54(8) . . ?
O1 Sc1 C4 117.54(7) . . ?
C1 Sc1 C4 56.14(8) . . ?
C5 Sc1 C4 33.03(8) . . ?
C2 Sc1 C4 54.40(7) . . ?
O2 Sc1 C3 122.61(7) . . ?
N1 Sc1 C3 121.25(8) . . ?
O1 Sc1 C3 91.04(7) . . ?
C1 Sc1 C3 55.74(8) . . ?
C5 Sc1 C3 54.68(8) . . ?
C2 Sc1 C3 32.50(8) . . ?
C4 Sc1 C3 32.62(7) . . ?
O2 Sc1 Si1 127.95(5) . . ?
N1 Sc1 Si1 33.81(5) . . ?
O1 Sc1 Si1 120.62(4) . . ?
C1 Sc1 Si1 38.02(6) . . ?
C5 Sc1 Si1 64.02(6) . . ?
C2 Sc1 Si1 61.72(6) . . ?
C4 Sc1 Si1 92.96(6) . . ?
C3 Sc1 Si1 91.41(6) . . ?
N1 Si1 C1 95.46(9) . . ?
N1 Si1 C11 113.21(11) . . ?
C1 Si1 C11 114.84(11) . . ?
N1 Si1 C10 115.54(10) . . ?
C1 Si1 C10 113.17(11) . . ?
C11 Si1 C10 104.95(12) . . ?
N1 Si1 Sc1 42.87(6) . . ?
C1 Si1 Sc1 52.84(7) . . ?
C11 Si1 Sc1 122.98(8) . . ?
C10 Si1 Sc1 131.79(8) . . ?
N3 B1 N2 103.91(18) . . ?
N3 B1 C48 127.93(18) . . ?
N2 B1 C48 127.45(19) . . ?
C48 O2 Sc1 149.81(13) . . ?
C47 O1 C44 108.56(18) . . ?
C47 O1 Sc1 124.24(15) . . ?
C44 O1 Sc1 125.65(13) . . ?
C12 N1 Si1 127.30(15) . . ?
C12 N1 Sc1 129.12(14) . . ?
Si1 N1 Sc1 103.32(9) . . ?
C30 N2 C18 118.44(17) . . ?
C30 N2 B1 108.01(18) . . ?
C18 N2 B1 133.49(18) . . ?
C31 N3 C32 117.37(17) . . ?
C31 N3 B1 108.67(17) . . ?
C32 N3 B1 133.80(17) . . ?
C5 C1 C2 105.5(2) . . ?
C5 C1 Si1 125.14(16) . . ?
C2 C1 Si1 120.15(16) . . ?
C5 C1 Sc1 73.20(12) . . ?
C2 C1 Sc1 75.96(13) . . ?
Si1 C1 Sc1 89.13(8) . . ?
C3 C2 C1 109.20(19) . . ?
C3 C2 C6 124.1(2) . . ?
C1 C2 C6 126.6(2) . . ?
C3 C2 Sc1 75.53(13) . . ?
C1 C2 Sc1 70.08(12) . . ?
C6 C2 Sc1 123.29(16) . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 C7 126.1(2) . . ?
C4 C3 C7 125.8(2) . . ?
C2 C3 Sc1 71.96(12) . . ?
C4 C3 Sc1 72.38(12) . . ?
C7 C3 Sc1 124.60(17) . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 C8 125.5(2) . . ?
C3 C4 C8 126.3(2) . . ?
C5 C4 Sc1 70.46(12) . . ?
C3 C4 Sc1 75.00(12) . . ?
C8 C4 Sc1 123.29(16) . . ?
C4 C5 C1 109.33(19) . . ?
C4 C5 C9 122.4(2) . . ?
C1 C5 C9 128.2(2) . . ?
C4 C5 Sc1 76.50(13) . . ?
C1 C5 Sc1 72.31(12) . . ?
C9 C5 Sc1 119.32(14) . . ?
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 109.4 . . ?
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 109.5 . . ?
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 120.0(2) . . ?
N1 C12 C17 124.1(2) . . ?
C13 C12 C17 116.0(2) . . ?
C14 C13 C12 122.2(2) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C23 C18 C19 121.46(19) . . ?
C23 C18 N2 118.99(18) . . ?
C19 C18 N2 119.47(19) . . ?
C20 C19 C18 117.5(2) . . ?
C20 C19 C27 120.9(2) . . ?
C18 C19 C27 121.61(19) . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 118.2(2) . . ?
C22 C23 C24 118.6(2) . . ?
C18 C23 C24 123.13(19) . . ?
C23 C24 C25 111.2(2) . . ?
C23 C24 C26 111.0(2) . . ?
C25 C24 C26 110.1(2) . . ?
C23 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 113.3(2) . . ?
C19 C27 C28 111.9(2) . . ?
C29 C27 C28 109.2(2) . . ?
C19 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C27 C28 H28A 109.4 . . ?
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 110.00(19) . . ?
C31 C30 H30 125.0 . . ?
N2 C30 H30 125.0 . . ?
C30 C31 N3 109.3(2) . . ?
C30 C31 H31 125.3 . . ?
N3 C31 H31 125.4 . . ?
C33 C32 C37 122.00(19) . . ?
C33 C32 N3 119.01(19) . . ?
C37 C32 N3 118.83(19) . . ?
C34 C33 C32 117.9(2) . . ?
C34 C33 C41 119.9(2) . . ?
C32 C33 C41 122.2(2) . . ?
C35 C34 C33 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 121.4(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 117.5(2) . . ?
C36 C37 C38 119.8(2) . . ?
C32 C37 C38 122.65(19) . . ?
C52 C38 C39 102.2(13) . . ?
C52 C38 C37 111.1(9) . . ?
C39 C38 C37 110.4(10) . . ?
C52 C38 C40 6.2(15) . . ?
C39 C38 C40 107.4(11) . . ?
C37 C38 C40 111.5(8) . . ?
C52 C38 C51 114.3(14) . . ?
C39 C38 C51 15.6(14) . . ?
C37 C38 C51 112.1(12) . . ?
C40 C38 C51 118.8(12) . . ?
C52 C38 H38 107.5 . . ?
C39 C38 H38 111.3 . . ?
C37 C38 H38 113.7 . . ?
C40 C38 H38 102.1 . . ?
C51 C38 H38 97.4 . . ?
C53 C41 C33 116.0(5) . . ?
C53 C41 C43 94.6(4) . . ?
C33 C41 C43 111.6(4) . . ?
C53 C41 C54 110.6(4) . . ?
C33 C41 C54 110.5(3) . . ?
C43 C41 C54 18.7(4) . . ?
C53 C41 C42 13.7(5) . . ?
C33 C41 C42 107.4(4) . . ?
C43 C41 C42 108.1(5) . . ?
C54 C41 C42 124.3(5) . . ?
C53 C41 H41 115.3 . . ?
C33 C41 H41 106.1 . . ?
C43 C41 H41 113.2 . . ?
C54 C41 H41 96.7 . . ?
C42 C41 H41 110.4 . . ?
O1 C44 C45 104.1(2) . . ?
O1 C44 H44A 110.9 . . ?
C45 C44 H44A 110.9 . . ?
O1 C44 H44B 111.0 . . ?
C45 C44 H44B 111.0 . . ?
H44A C44 H44B 109.0 . . ?
C46 C45 C44 104.6(3) . . ?
C46 C45 H45A 110.8 . . ?
C44 C45 H45A 110.8 . . ?
C46 C45 H45B 110.9 . . ?
C44 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
C45 C46 C47 106.8(2) . . ?
C45 C46 H46A 110.3 . . ?
C47 C46 H46A 110.3 . . ?
C45 C46 H46B 110.4 . . ?
C47 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
O1 C47 C46 106.2(2) . . ?
O1 C47 H47A 110.5 . . ?
C46 C47 H47A 110.5 . . ?
O1 C47 H47B 110.5 . . ?
C46 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
O2 C48 C49 114.91(17) . . ?
O2 C48 C50 114.94(16) . . ?
C49 C48 C50 58.65(14) . . ?
O2 C48 B1 119.28(17) . . ?
C49 C48 B1 120.48(17) . . ?
C50 C48 B1 113.69(17) . . ?
C50 C49 C48 61.33(14) . . ?
C50 C49 H49A 117.6 . . ?
C48 C49 H49A 117.6 . . ?
C50 C49 H49B 117.6 . . ?
C48 C49 H49B 117.6 . . ?
H49A C49 H49B 114.7 . . ?
C49 C50 C48 60.02(14) . . ?
C49 C50 H50A 117.8 . . ?
C48 C50 H50A 117.8 . . ?
C49 C50 H50B 117.8 . . ?
C48 C50 H50B 117.8 . . ?
H50A C50 H50B 114.9 . . ?
C38 C39 H39A 106.7 . . ?
C38 C39 H39B 111.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 110.2 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H51A 108.0 . . ?
H39A C39 H51A 17.2 . . ?
H39B C39 H51A 93.7 . . ?
H39C C39 H51A 122.9 . . ?
C38 C39 H51B 93.0 . . ?
H39A C39 H51B 97.3 . . ?
H39B C39 H51B 27.5 . . ?
H39C C39 H51B 136.7 . . ?
H51A C39 H51B 80.1 . . ?
C38 C39 H51C 133.7 . . ?
H39A C39 H51C 117.2 . . ?
H39B C39 H51C 68.0 . . ?
H39C C39 H51C 42.1 . . ?
H51A C39 H51C 118.4 . . ?
H51B C39 H51C 95.5 . . ?
C38 C40 H40A 108.7 . . ?
C38 C40 H40B 106.4 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 113.3 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40 H52A 99.9 . . ?
H40A C40 H52A 17.1 . . ?
H40B C40 H52A 126.6 . . ?
H40C C40 H52A 101.1 . . ?
C38 C40 H52B 117.4 . . ?
H40A C40 H52B 89.8 . . ?
H40B C40 H52B 19.9 . . ?
H40C C40 H52B 115.2 . . ?
H52A C40 H52B 106.9 . . ?
C38 C40 H52C 103.5 . . ?
H40A C40 H52C 111.7 . . ?
H40B C40 H52C 116.6 . . ?
H40C C40 H52C 10.3 . . ?
H52A C40 H52C 100.8 . . ?
H52B C40 H52C 124.5 . . ?
C41 C42 H42A 107.2 . . ?
C41 C42 H42B 114.6 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 106.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H53A 95.1 . . ?
H42A C42 H53A 13.4 . . ?
H42B C42 H53A 111.1 . . ?
H42C C42 H53A 119.5 . . ?
C41 C42 H53B 121.1 . . ?
H42A C42 H53B 123.3 . . ?
H42B C42 H53B 25.0 . . ?
H42C C42 H53B 84.7 . . ?
H53A C42 H53B 129.7 . . ?
C41 C42 H53C 95.6 . . ?
H42A C42 H53C 79.3 . . ?
H42B C42 H53C 142.9 . . ?
H42C C42 H53C 37.5 . . ?
H53A C42 H53C 85.7 . . ?
H53B C42 H53C 120.1 . . ?
C41 C43 H43A 118.4 . . ?
C41 C43 H43B 102.0 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 107.7 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C43 H54A 124.3 . . ?
H43A C43 H54A 43.0 . . ?
H43B C43 H54A 66.6 . . ?
H43C C43 H54A 127.9 . . ?
C41 C43 H54B 94.2 . . ?
H43A C43 H54B 129.2 . . ?
H43B C43 H54B 20.7 . . ?
H43C C43 H54B 94.2 . . ?
H54A C43 H54B 86.9 . . ?
C41 C43 H54C 108.9 . . ?
H43A C43 H54C 120.5 . . ?
H43B C43 H54C 92.9 . . ?
H43C C43 H54C 17.0 . . ?
H54A C43 H54C 125.5 . . ?
H54B C43 H54C 77.2 . . ?
C38 C51 H39A 103.3 . . ?
C38 C51 H39B 123.2 . . ?
H39A C51 H39B 133.3 . . ?
C38 C51 H39C 89.2 . . ?
H39A C51 H39C 84.0 . . ?
H39B C51 H39C 92.5 . . ?
C38 C51 H51A 112.6 . . ?
H39A C51 H51A 20.1 . . ?
H39B C51 H51A 122.4 . . ?
H39C C51 H51A 101.8 . . ?
C38 C51 H51B 107.7 . . ?
H39A C51 H51B 129.5 . . ?
H39B C51 H51B 42.5 . . ?
H39C C51 H51B 134.3 . . ?
H51A C51 H51B 109.5 . . ?
C38 C51 H51C 108.1 . . ?
H39A C51 H51C 97.1 . . ?
H39B C51 H51C 67.0 . . ?
H39C C51 H51C 26.2 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C38 C52 H40A 120.2 . . ?
C38 C52 H40B 101.6 . . ?
H40A C52 H40B 105.8 . . ?
C38 C52 H40C 113.8 . . ?
H40A C52 H40C 114.9 . . ?
H40B C52 H40C 95.8 . . ?
C38 C52 H52A 110.6 . . ?
H40A C52 H52A 20.3 . . ?
H40B C52 H52A 126.1 . . ?
H40C C52 H52A 108.4 . . ?
C38 C52 H52B 112.7 . . ?
H40A C52 H52B 89.2 . . ?
H40B C52 H52B 16.7 . . ?
H40C C52 H52B 101.5 . . ?
H52A C52 H52B 109.5 . . ?
C38 C52 H52C 105.0 . . ?
H40A C52 H52C 119.3 . . ?
H40B C52 H52C 102.1 . . ?
H40C C52 H52C 9.7 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C41 C53 H42A 126.3 . . ?
C41 C53 H42B 100.6 . . ?
H42A C53 H42B 90.4 . . ?
C41 C53 H42C 113.1 . . ?
H42A C53 H42C 120.3 . . ?
H42B C53 H42C 84.3 . . ?
C41 C53 H53A 109.8 . . ?
H42A C53 H53A 16.6 . . ?
H42B C53 H53A 96.1 . . ?
H42C C53 H53A 136.3 . . ?
C41 C53 H53B 104.3 . . ?
H42A C53 H53B 100.7 . . ?
H42B C53 H53B 16.7 . . ?
H42C C53 H53B 67.8 . . ?
H53A C53 H53B 109.5 . . ?
C41 C53 H53C 114.2 . . ?
H42A C53 H53C 100.6 . . ?
H42B C53 H53C 124.8 . . ?
H42C C53 H53C 43.6 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C41 C54 H43A 92.6 . . ?
C41 C54 H43B 119.9 . . ?
H43A C54 H43B 94.0 . . ?
C41 C54 H43C 100.3 . . ?
H43A C54 H43C 79.0 . . ?
H43B C54 H43C 139.6 . . ?
C41 C54 H54A 103.0 . . ?
H43A C54 H54A 24.5 . . ?
H43B C54 H54A 69.5 . . ?
H43C C54 H54A 98.9 . . ?
C41 C54 H54B 115.6 . . ?
H43A C54 H54B 133.5 . . ?
H43B C54 H54B 40.4 . . ?
H43C C54 H54B 126.3 . . ?
H54A C54 H54B 109.5 . . ?
C41 C54 H54C 109.5 . . ?
H43A C54 H54C 92.9 . . ?
H43B C54 H54C 129.7 . . ?
H43C C54 H54C 16.9 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.045
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
