#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/13/1531314.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1531314
loop_
_publ_author_name
'Wang, Baoli'
'Kang, Xiaohui'
'Nishiura, Masayoshi'
'Luo, Yi'
'Hou, Zhaomin'
_publ_section_title
;
 Isolation, structure and reactivity of a scandium boryl oxycarbene
 complex
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C5SC03138A
_journal_year                    2015
_chemical_formula_sum            'C59 H79 B N4 O Sc Si'
_chemical_formula_weight         944.12
_chemical_name_common            ScCOMePy
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-06 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                102.293(4)
_cell_angle_beta                 99.228(4)
_cell_angle_gamma                91.066(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7148(12)
_cell_length_b                   14.2837(16)
_cell_length_c                   15.4973(17)
_cell_measurement_reflns_used    258
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2710.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0579P)²+1.3104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                8066
_reflns_number_total             9527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc03138a2.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1531314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) .
