#------------------------------------------------------------------------------
#$Date: 2018-08-20 17:59:07 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302390.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_4302390
loop_
_publ_author_name
'Panda, Tarun K.'
'Trambitas, Alexandra G.'
'Bannenberg, Thomas'
'Hrib, Cristian G.'
'Randoll, Sören'
'Jones, Peter G.'
'Tamm, Matthias'
_publ_section_title
;
 Imidazolin-2-iminato Complexes of Rare Earth Metals with Very Short
 Metal--Nitrogen Bonds: Experimental and Theoretical Studies
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5462
_journal_page_last               5472
_journal_paper_doi               10.1021/ic900503q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C55 H51 N4 O2 S Sc'
_chemical_formula_weight         877.02
_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
_cell_angle_alpha                104.876(3)
_cell_angle_beta                 105.057(3)
_cell_angle_gamma                96.412(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5604(14)
_cell_length_b                   12.4633(14)
_cell_length_c                   18.806(2)
_cell_measurement_reflns_used    7551
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2482.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54715
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.9290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         15082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0465
_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)+(0.0742P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                10712
_reflns_number_total             15082
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338637
_cod_data_source_file            ic900503q_si_002_2.cif
_cod_data_source_block           altr09
_cod_original_cell_volume        2482.3(5)
_cod_database_code               4302390
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
Sc Sc 0.09323(2) 0.191402(19) 0.256192(14) 0.02308(7) Uani 1 1 d . . .
S S 0.31164(3) 0.39289(3) 0.16276(2) 0.03077(9) Uani 1 1 d . . .
N1 N 0.12883(9) 0.35292(8) 0.22606(6) 0.02058(19) Uani 1 1 d . . .
N2 N 0.16667(9) 0.55933(8) 0.25904(6) 0.02031(19) Uani 1 1 d . . .
N3 N -0.01660(9) 0.46745(8) 0.18998(6) 0.02064(19) Uani 1 1 d . . .
N4 N 0.25876(9) 0.23380(9) 0.22991(6) 0.0240(2) Uani 1 1 d . . .
C1 C 0.09761(10) 0.45270(9) 0.22446(6) 0.0187(2) Uani 1 1 d . . .
C2 C 0.09523(11) 0.63853(10) 0.24364(7) 0.0241(2) Uani 1 1 d . . .
H2 H 0.1217 0.7183 0.2603 0.029 Uiso 1 1 calc R . .
C3 C -0.01713(11) 0.58212(10) 0.20117(7) 0.0242(2) Uani 1 1 d . . .
H3 H -0.0849 0.6144 0.1821 0.029 Uiso 1 1 calc R . .
C4 C 0.29083(10) 0.59226(10) 0.30954(7) 0.0217(2) Uani 1 1 d . . .
C5 C 0.31594(12) 0.56954(11) 0.38053(7) 0.0268(3) Uani 1 1 d . . .
C6 C 0.43715(13) 0.60131(13) 0.42750(8) 0.0345(3) Uani 1 1 d . . .
H6 H 0.4584 0.5842 0.4751 0.041 Uiso 1 1 calc R . .
C7 C 0.52639(13) 0.65687(13) 0.40643(8) 0.0359(3) Uani 1 1 d . . .
H7 H 0.6084 0.6764 0.4389 0.043 Uiso 1 1 calc R . .
C8 C 0.49696(12) 0.68430(11) 0.33816(8) 0.0293(3) Uani 1 1 d . . .
H8 H 0.5585 0.7260 0.3255 0.035 Uiso 1 1 calc R . .
C9 C 0.37910(11) 0.65215(10) 0.28752(7) 0.0233(2) Uani 1 1 d . . .
C10 C 0.21549(13) 0.52348(13) 0.40924(8) 0.0355(3) Uani 1 1 d . . .
H10 H 0.1505 0.4704 0.3637 0.043 Uiso 1 1 calc R . .
C11 C 0.15912(19) 0.62099(19) 0.44515(12) 0.0628(5) Uani 1 1 d . . .
H11A H 0.2213 0.6745 0.4899 0.094 Uiso 1 1 calc R . .
H11B H 0.0917 0.5911 0.4615 0.094 Uiso 1 1 calc R . .
H11C H 0.1283 0.6598 0.4070 0.094 Uiso 1 1 calc R . .
C12 C 0.25854(16) 0.45886(15) 0.46674(9) 0.0432(4) Uani 1 1 d . . .
H12A H 0.2949 0.3969 0.4433 0.065 Uiso 1 1 calc R . .
H12B H 0.1889 0.4279 0.4808 0.065 Uiso 1 1 calc R . .
H12C H 0.3196 0.5102 0.5131 0.065 Uiso 1 1 calc R . .
C13 C 0.34994(12) 0.68850(11) 0.21494(8) 0.0268(3) Uani 1 1 d . . .
H13 H 0.2665 0.6471 0.1815 0.032 Uiso 1 1 calc R . .
C14 C 0.43951(13) 0.66386(12) 0.16842(9) 0.0334(3) Uani 1 1 d . . .
H14A H 0.5214 0.7064 0.1995 0.050 Uiso 1 1 calc R . .
H14B H 0.4138 0.6866 0.1214 0.050 Uiso 1 1 calc R . .
H14C H 0.4408 0.5827 0.1544 0.050 Uiso 1 1 calc R . .
C15 C 0.34912(15) 0.81632(12) 0.23623(11) 0.0430(4) Uani 1 1 d . . .
H15A H 0.2926 0.8333 0.2666 0.064 Uiso 1 1 calc R . .
H15B H 0.3228 0.8384 0.1890 0.064 Uiso 1 1 calc R . .
H15C H 0.4314 0.8585 0.2667 0.064 Uiso 1 1 calc R . .
C16 C -0.12622(11) 0.38251(10) 0.15239(7) 0.0223(2) Uani 1 1 d . . .
C17 C -0.14075(12) 0.30945(11) 0.07893(7) 0.0270(3) Uani 1 1 d . B .
C18 C -0.25038(14) 0.23054(12) 0.04378(8) 0.0354(3) Uani 1 1 d . . .
H18 H -0.2630 0.1789 -0.0057 0.043 Uiso 1 1 calc R . .
C19 C -0.34014(14) 0.22622(13) 0.07934(9) 0.0387(3) Uani 1 1 d . . .
H19 H -0.4128 0.1707 0.0548 0.046 Uiso 1 1 calc R . .
C20 C -0.32529(12) 0.30197(12) 0.15044(9) 0.0336(3) Uani 1 1 d . . .
H20 H -0.3891 0.2994 0.1735 0.040 Uiso 1 1 calc R . .
C21 C -0.21790(11) 0.38241(11) 0.18897(7) 0.0253(2) Uani 1 1 d . . .
C22 C -0.04742(13) 0.31738(12) 0.03610(7) 0.0327(3) Uani 1 1 d . . .
H22 H 0.0328 0.3559 0.0755 0.039 Uiso 1 1 calc R A 1
C23 C -0.0816(9) 0.3933(10) -0.0147(7) 0.064(2) Uani 0.476(17) 1 d P B 1
H23A H -0.0201 0.4018 -0.0412 0.096 Uiso 0.476(17) 1 calc PR B 1
H23B H -0.0854 0.4677 0.0173 0.096 Uiso 0.476(17) 1 calc PR B 1
H23C H -0.1615 0.3593 -0.0530 0.096 Uiso 0.476(17) 1 calc PR B 1
C24 C -0.0309(10) 0.2074(9) -0.0079(7) 0.059(2) Uani 0.476(17) 1 d P B 1
H24A H -0.0192 0.1577 0.0252 0.088 Uiso 0.476(17) 1 calc PR B 1
H24B H 0.0409 0.2182 -0.0256 0.088 Uiso 0.476(17) 1 calc PR B 1
H24C H -0.1033 0.1728 -0.0525 0.088 Uiso 0.476(17) 1 calc PR B 1
C23A C -0.1063(6) 0.3393(10) -0.0419(4) 0.0551(17) Uani 0.524(17) 1 d P B 2
H23D H -0.0453 0.3436 -0.0693 0.083 Uiso 0.524(17) 1 calc PR B 2
H23E H -0.1358 0.4108 -0.0321 0.083 Uiso 0.524(17) 1 calc PR B 2
H23F H -0.1748 0.2773 -0.0735 0.083 Uiso 0.524(17) 1 calc PR B 2
C24A C -0.0022(8) 0.2043(7) 0.0163(5) 0.0411(13) Uani 0.524(17) 1 d P B 2
H24D H -0.0718 0.1433 -0.0152 0.062 Uiso 0.524(17) 1 calc PR B 2
H24E H 0.0371 0.1877 0.0641 0.062 Uiso 0.524(17) 1 calc PR B 2
H24F H 0.0566 0.2102 -0.0124 0.062 Uiso 0.524(17) 1 calc PR B 2
C25 C -0.20875(12) 0.47027(12) 0.26419(8) 0.0292(3) Uani 1 1 d . . .
H25 H -0.1231 0.5140 0.2865 0.035 Uiso 1 1 calc R . .
C26 C -0.2400(2) 0.42011(15) 0.32395(11) 0.0551(5) Uani 1 1 d . . .
H26A H -0.3210 0.3713 0.3015 0.083 Uiso 1 1 calc R . .
H26B H -0.2401 0.4812 0.3687 0.083 Uiso 1 1 calc R . .
H26C H -0.1792 0.3755 0.3402 0.083 Uiso 1 1 calc R . .
C27 C -0.29385(16) 0.55234(15) 0.24734(12) 0.0521(4) Uani 1 1 d . . .
H27A H -0.2738 0.5855 0.2091 0.078 Uiso 1 1 calc R . .
H27B H -0.2836 0.6126 0.2950 0.078 Uiso 1 1 calc R . .
H27C H -0.3786 0.5115 0.2271 0.078 Uiso 1 1 calc R . .
C28 C 0.23597(11) 0.32540(10) 0.20842(7) 0.0211(2) Uani 1 1 d . . .
C29 C 0.35771(11) 0.18032(10) 0.21752(8) 0.0252(2) Uani 1 1 d . . .
C30 C 0.34883(13) 0.10553(11) 0.14558(8) 0.0312(3) Uani 1 1 d . . .
C31 C 0.44419(14) 0.04738(12) 0.13950(10) 0.0396(4) Uani 1 1 d . . .
H31 H 0.4397 -0.0032 0.0911 0.047 Uiso 1 1 calc R . .
C32 C 0.54454(14) 0.06161(12) 0.20199(11) 0.0447(4) Uani 1 1 d . . .
H32 H 0.6077 0.0204 0.1967 0.054 Uiso 1 1 calc R . .
C33 C 0.55292(13) 0.13580(13) 0.27223(10) 0.0392(3) Uani 1 1 d . . .
H33 H 0.6226 0.1462 0.3152 0.047 Uiso 1 1 calc R . .
C34 C 0.45972(12) 0.19609(11) 0.28102(8) 0.0303(3) Uani 1 1 d . . .
C35 C 0.24073(15) 0.08907(13) 0.07739(9) 0.0395(3) Uani 1 1 d . . .
H35A H 0.1665 0.0619 0.0886 0.059 Uiso 1 1 calc R . .
H35B H 0.2495 0.0334 0.0327 0.059 Uiso 1 1 calc R . .
H35C H 0.2351 0.1612 0.0661 0.059 Uiso 1 1 calc R . .
C36 C 0.46999(14) 0.27738(14) 0.35722(9) 0.0401(3) Uani 1 1 d . . .
H36A H 0.4646 0.3527 0.3513 0.060 Uiso 1 1 calc R . .
H36B H 0.5486 0.2806 0.3943 0.060 Uiso 1 1 calc R . .
H36C H 0.4035 0.2521 0.3761 0.060 Uiso 1 1 calc R . .
C37 C 0.15296(14) 0.10631(13) 0.35757(9) 0.0404(3) Uani 1 1 d . . .
H37 H 0.2212 0.1127 0.4005 0.048 Uiso 1 1 calc R . .
C38 C 0.15647(14) 0.02916(12) 0.29012(10) 0.0401(4) Uani 1 1 d . . .
H38 H 0.2251 -0.0066 0.2983 0.048 Uiso 1 1 calc R . .
C39 C 0.08250(15) -0.00832(12) 0.21276(10) 0.0417(4) Uani 1 1 d . . .
H39 H 0.1128 -0.0636 0.1812 0.050 Uiso 1 1 calc R . .
C40 C -0.02586(15) 0.01680(12) 0.17119(9) 0.0403(3) Uani 1 1 d . . .
H40 H -0.0487 -0.0216 0.1175 0.048 Uiso 1 1 calc R . .
C41 C -0.10884(13) 0.08631(13) 0.19097(9) 0.0375(3) Uani 1 1 d . . .
H41 H -0.1755 0.0827 0.1478 0.045 Uiso 1 1 calc R . .
C42 C -0.11413(13) 0.15915(13) 0.26021(10) 0.0374(3) Uani 1 1 d . . .
H42 H -0.1861 0.1903 0.2534 0.045 Uiso 1 1 calc R . .
C43 C -0.03979(15) 0.19682(13) 0.33624(9) 0.0390(3) Uani 1 1 d . . .
H43 H -0.0724 0.2487 0.3686 0.047 Uiso 1 1 calc R . .
C44 C 0.07248(15) 0.17658(13) 0.37686(9) 0.0388(3) Uani 1 1 d . . .
H44 H 0.0998 0.2209 0.4295 0.047 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Sc N1 60.90(4) . . ?
N4 Sc C40 111.92(5) . . ?
N1 Sc C40 126.36(5) . . ?
N4 Sc C41 138.60(5) . . ?
N1 Sc C41 112.90(4) . . ?
C40 Sc C41 34.79(6) . . ?
N4 Sc C39 94.76(5) . . ?
N1 Sc C39 143.57(5) . . ?
C40 Sc C39 34.46(6) . . ?
C41 Sc C39 66.29(6) . . ?
N4 Sc C44 127.42(5) . . ?
N1 Sc C44 126.07(5) . . ?
C40 Sc C44 100.99(5) . . ?
C41 Sc C44 90.59(5) . . ?
C39 Sc C44 89.99(6) . . ?
N4 Sc C37 104.06(5) . . ?
N1 Sc C37 142.44(5) . . ?
C40 Sc C37 90.88(6) . . ?
C41 Sc C37 100.63(5) . . ?
C39 Sc C37 65.49(6) . . ?
C44 Sc C37 33.96(5) . . ?
N4 Sc C38 91.80(5) . . ?
N1 Sc C38 152.22(4) . . ?
C40 Sc C38 66.14(6) . . ?
C41 Sc C38 90.65(5) . . ?
C39 Sc C38 34.14(6) . . ?
C44 Sc C38 65.09(6) . . ?
C37 Sc C38 33.76(6) . . ?
N4 Sc C42 166.42(5) . . ?
N1 Sc C42 108.71(4) . . ?
C40 Sc C42 65.99(6) . . ?
C41 Sc C42 34.05(6) . . ?
C39 Sc C42 89.78(5) . . ?
C44 Sc C42 65.24(6) . . ?
C37 Sc C42 89.47(5) . . ?
C38 Sc C42 99.06(5) . . ?
N4 Sc C43 156.04(5) . . ?
N1 Sc C43 113.50(4) . . ?
C40 Sc C43 90.32(6) . . ?
C41 Sc C43 65.29(6) . . ?
C39 Sc C43 99.34(5) . . ?
C44 Sc C43 34.14(5) . . ?
C37 Sc C43 65.28(5) . . ?
C38 Sc C43 89.15(5) . . ?
C42 Sc C43 33.50(6) . . ?
N4 Sc C28 29.38(4) . . ?
N1 Sc C28 31.79(3) . . ?
C40 Sc C28 120.87(5) . . ?
C41 Sc C28 129.25(5) . . ?
C39 Sc C28 118.29(4) . . ?
C44 Sc C28 136.96(5) . . ?
C37 Sc C28 128.24(5) . . ?
C38 Sc C28 121.18(4) . . ?
C42 Sc C28 138.94(4) . . ?
C43 Sc C28 142.36(4) . . ?
C1 N1 C28 120.64(10) . . ?
C1 N1 Sc 147.57(8) . . ?
C28 N1 Sc 91.51(7) . . ?
C1 N2 C2 109.33(10) . . ?
C1 N2 C4 128.30(10) . . ?
C2 N2 C4 122.19(10) . . ?
C1 N3 C3 109.81(10) . . ?
C1 N3 C16 127.83(10) . . ?
C3 N3 C16 122.18(10) . . ?
C28 N4 C29 122.72(10) . . ?
C28 N4 Sc 98.79(7) . . ?
C29 N4 Sc 137.05(8) . . ?
N1 C1 N3 125.13(10) . . ?
N1 C1 N2 129.16(10) . . ?
N3 C1 N2 105.61(9) . . ?
C3 C2 N2 107.78(11) . . ?
C2 C3 N3 107.43(10) . . ?
C5 C4 C9 122.88(11) . . ?
C5 C4 N2 118.31(10) . . ?
C9 C4 N2 118.67(10) . . ?
C6 C5 C4 116.78(12) . . ?
C6 C5 C10 120.94(12) . . ?
C4 C5 C10 122.01(11) . . ?
C7 C6 C5 121.55(13) . . ?
C6 C7 C8 120.12(13) . . ?
C7 C8 C9 121.38(12) . . ?
C8 C9 C4 117.09(11) . . ?
C8 C9 C13 119.45(11) . . ?
C4 C9 C13 123.35(11) . . ?
C5 C10 C12 113.51(12) . . ?
C5 C10 C11 109.24(13) . . ?
C12 C10 C11 110.09(13) . . ?
C9 C13 C14 113.60(10) . . ?
C9 C13 C15 109.57(11) . . ?
C14 C13 C15 108.68(11) . . ?
C17 C16 C21 122.86(11) . . ?
C17 C16 N3 118.96(11) . . ?
C21 C16 N3 118.01(11) . . ?
C18 C17 C16 116.85(12) . . ?
C18 C17 C22 120.19(12) . . ?
C16 C17 C22 122.88(11) . . ?
C19 C18 C17 121.46(13) . . ?
C18 C19 C20 120.45(13) . . ?
C19 C20 C21 121.07(13) . . ?
C20 C21 C16 117.23(12) . . ?
C20 C21 C25 119.51(11) . . ?
C16 C21 C25 123.09(11) . . ?
C24 C22 C17 114.1(5) . . ?
C24 C22 C23 112.0(4) . . ?
C17 C22 C23 108.5(3) . . ?
C24 C22 C24A 18.9(4) . . ?
C17 C22 C24A 110.5(4) . . ?
C23 C22 C24A 128.5(4) . . ?
C24 C22 C23A 88.3(4) . . ?
C17 C22 C23A 110.2(3) . . ?
C23 C22 C23A 26.6(3) . . ?
C24A C22 C23A 106.6(3) . . ?
C26 C25 C21 113.80(12) . . ?
C26 C25 C27 108.96(13) . . ?
C21 C25 C27 109.15(12) . . ?
N4 C28 N1 107.91(10) . . ?
N4 C28 S 127.48(9) . . ?
N1 C28 S 124.46(9) . . ?
N4 C28 Sc 51.83(6) . . ?
N1 C28 Sc 56.70(6) . . ?
S C28 Sc 169.65(7) . . ?
C34 C29 C30 120.49(12) . . ?
C34 C29 N4 117.97(11) . . ?
C30 C29 N4 121.27(12) . . ?
C31 C30 C29 118.26(14) . . ?
C31 C30 C35 120.96(13) . . ?
C29 C30 C35 120.77(12) . . ?
C32 C31 C30 121.62(14) . . ?
C33 C32 C31 119.73(13) . . ?
C32 C33 C34 120.65(15) . . ?
C29 C34 C33 119.24(13) . . ?
C29 C34 C36 120.38(12) . . ?
C33 C34 C36 120.38(13) . . ?
C38 C37 C44 134.99(15) . . ?
C38 C37 Sc 73.34(8) . . ?
C44 C37 Sc 72.82(8) . . ?
C37 C38 C39 135.19(14) . . ?
C37 C38 Sc 72.91(8) . . ?
C39 C38 Sc 72.38(8) . . ?
C38 C39 C40 135.05(14) . . ?
C38 C39 Sc 73.47(8) . . ?
C40 C39 Sc 71.74(8) . . ?
C39 C40 C41 134.74(15) . . ?
C39 C40 Sc 73.80(9) . . ?
C41 C40 Sc 73.35(9) . . ?
C42 C41 C40 134.11(14) . . ?
C42 C41 Sc 74.01(8) . . ?
C40 C41 Sc 71.85(8) . . ?
C43 C42 C41 135.60(14) . . ?
C43 C42 Sc 73.26(8) . . ?
C41 C42 Sc 71.93(8) . . ?
C42 C43 C44 135.33(14) . . ?
C42 C43 Sc 73.24(8) . . ?
C44 C43 Sc 72.29(8) . . ?
C37 C44 C43 134.79(15) . . ?
C37 C44 Sc 73.22(9) . . ?
C43 C44 Sc 73.57(8) . . ?
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
Sc N4 2.1413(10) . ?
Sc N1 2.2505(10) . ?
Sc C40 2.3638(15) . ?
Sc C41 2.3833(15) . ?
Sc C39 2.3902(14) . ?
Sc C44 2.3937(15) . ?
Sc C37 2.3988(14) . ?
Sc C38 2.4042(14) . ?
Sc C42 2.4100(14) . ?
Sc C43 2.4101(14) . ?
Sc C28 2.6916(12) . ?
S C28 1.6753(12) . ?
N1 C1 1.3384(15) . ?
N1 C28 1.4184(15) . ?
N2 C1 1.3697(15) . ?
N2 C2 1.3945(15) . ?
N2 C4 1.4458(15) . ?
N3 C1 1.3668(14) . ?
N3 C3 1.3911(15) . ?
N3 C16 1.4413(15) . ?
N4 C28 1.3360(15) . ?
N4 C29 1.4269(15) . ?
C2 C3 1.3373(18) . ?
C4 C5 1.3994(17) . ?
C4 C9 1.4064(17) . ?
C5 C6 1.3978(18) . ?
C5 C10 1.5185(19) . ?
C6 C7 1.376(2) . ?
C7 C8 1.380(2) . ?
C8 C9 1.3899(18) . ?
C9 C13 1.5149(17) . ?
C10 C12 1.524(2) . ?
C10 C11 1.530(2) . ?
C13 C14 1.5282(18) . ?
C13 C15 1.5415(19) . ?
C16 C17 1.4019(17) . ?
C16 C21 1.4056(17) . ?
C17 C18 1.4011(19) . ?
C17 C22 1.5136(19) . ?
C18 C19 1.376(2) . ?
C19 C20 1.380(2) . ?
C20 C21 1.3975(19) . ?
C21 C25 1.5206(18) . ?
C22 C24 1.469(10) . ?
C22 C23 1.522(7) . ?
C22 C24A 1.547(8) . ?
C22 C23A 1.556(5) . ?
C25 C26 1.519(2) . ?
C25 C27 1.531(2) . ?
C29 C34 1.3969(19) . ?
C29 C30 1.4031(19) . ?
C30 C31 1.3982(19) . ?
C30 C35 1.491(2) . ?
C31 C32 1.377(2) . ?
C32 C33 1.377(2) . ?
C33 C34 1.4009(18) . ?
C34 C36 1.494(2) . ?
C37 C38 1.394(2) . ?
C37 C44 1.399(2) . ?
C38 C39 1.408(2) . ?
C39 C40 1.408(2) . ?
C40 C41 1.419(2) . ?
C41 C42 1.404(2) . ?
C42 C43 1.389(2) . ?
C43 C44 1.410(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Sc N1 C1 -167.12(16) . . . . ?
C40 Sc N1 C1 95.95(15) . . . . ?
C41 Sc N1 C1 58.70(16) . . . . ?
C39 Sc N1 C1 139.34(15) . . . . ?
C44 Sc N1 C1 -50.06(16) . . . . ?
C37 Sc N1 C1 -92.65(16) . . . . ?
C38 Sc N1 C1 -155.40(15) . . . . ?
C42 Sc N1 C1 22.46(16) . . . . ?
C43 Sc N1 C1 -13.17(16) . . . . ?
C28 Sc N1 C1 -172.81(18) . . . . ?
N4 Sc N1 C28 5.70(6) . . . . ?
C40 Sc N1 C28 -91.24(8) . . . . ?
C41 Sc N1 C28 -128.48(7) . . . . ?
C39 Sc N1 C28 -47.85(11) . . . . ?
C44 Sc N1 C28 122.76(8) . . . . ?
C37 Sc N1 C28 80.16(10) . . . . ?
C38 Sc N1 C28 17.41(14) . . . . ?
C42 Sc N1 C28 -164.72(7) . . . . ?
C43 Sc N1 C28 159.64(7) . . . . ?
N1 Sc N4 C28 -6.12(7) . . . . ?
C40 Sc N4 C28 114.38(8) . . . . ?
C41 Sc N4 C28 86.29(10) . . . . ?
C39 Sc N4 C28 145.24(8) . . . . ?
C44 Sc N4 C28 -121.11(8) . . . . ?
C37 Sc N4 C28 -148.85(8) . . . . ?
C38 Sc N4 C28 179.32(8) . . . . ?
C42 Sc N4 C28 36.1(2) . . . . ?
C43 Sc N4 C28 -88.72(13) . . . . ?
N1 Sc N4 C29 -171.78(14) . . . . ?
C40 Sc N4 C29 -51.29(14) . . . . ?
C41 Sc N4 C29 -79.37(14) . . . . ?
C39 Sc N4 C29 -20.42(13) . . . . ?
C44 Sc N4 C29 73.22(14) . . . . ?
C37 Sc N4 C29 45.48(13) . . . . ?
C38 Sc N4 C29 13.65(13) . . . . ?
C42 Sc N4 C29 -129.6(2) . . . . ?
C43 Sc N4 C29 105.62(15) . . . . ?
C28 Sc N4 C29 -165.66(17) . . . . ?
C28 N1 C1 N3 133.40(12) . . . . ?
Sc N1 C1 N3 -55.0(2) . . . . ?
C28 N1 C1 N2 -50.80(16) . . . . ?
Sc N1 C1 N2 120.85(14) . . . . ?
C3 N3 C1 N1 178.42(10) . . . . ?
C16 N3 C1 N1 3.29(18) . . . . ?
C3 N3 C1 N2 1.80(12) . . . . ?
C16 N3 C1 N2 -173.33(10) . . . . ?
C2 N2 C1 N1 -178.14(11) . . . . ?
C4 N2 C1 N1 -3.05(19) . . . . ?
C2 N2 C1 N3 -1.70(12) . . . . ?
C4 N2 C1 N3 173.38(10) . . . . ?
C1 N2 C2 C3 0.98(13) . . . . ?
C4 N2 C2 C3 -174.46(10) . . . . ?
N2 C2 C3 N3 0.15(13) . . . . ?
C1 N3 C3 C2 -1.24(13) . . . . ?
C16 N3 C3 C2 174.22(11) . . . . ?
C1 N2 C4 C5 -63.46(16) . . . . ?
C2 N2 C4 C5 111.05(13) . . . . ?
C1 N2 C4 C9 120.68(13) . . . . ?
C2 N2 C4 C9 -64.81(15) . . . . ?
C9 C4 C5 C6 -5.05(18) . . . . ?
N2 C4 C5 C6 179.27(11) . . . . ?
C9 C4 C5 C10 169.00(12) . . . . ?
N2 C4 C5 C10 -6.67(18) . . . . ?
C4 C5 C6 C7 2.9(2) . . . . ?
C10 C5 C6 C7 -171.26(13) . . . . ?
C5 C6 C7 C8 1.1(2) . . . . ?
C6 C7 C8 C9 -3.2(2) . . . . ?
C7 C8 C9 C4 1.08(18) . . . . ?
C7 C8 C9 C13 177.40(12) . . . . ?
C5 C4 C9 C8 3.14(18) . . . . ?
N2 C4 C9 C8 178.80(10) . . . . ?
C5 C4 C9 C13 -173.02(11) . . . . ?
N2 C4 C9 C13 2.65(17) . . . . ?
C6 C5 C10 C12 -30.79(19) . . . . ?
C4 C5 C10 C12 155.40(13) . . . . ?
C6 C5 C10 C11 92.48(17) . . . . ?
C4 C5 C10 C11 -81.33(16) . . . . ?
C8 C9 C13 C14 49.89(16) . . . . ?
C4 C9 C13 C14 -134.03(12) . . . . ?
C8 C9 C13 C15 -71.86(14) . . . . ?
C4 C9 C13 C15 104.21(14) . . . . ?
C1 N3 C16 C17 -75.21(15) . . . . ?
C3 N3 C16 C17 110.21(13) . . . . ?
C1 N3 C16 C21 109.45(13) . . . . ?
C3 N3 C16 C21 -65.14(15) . . . . ?
C21 C16 C17 C18 -3.04(18) . . . . ?
N3 C16 C17 C18 -178.15(11) . . . . ?
C21 C16 C17 C22 173.61(12) . . . . ?
N3 C16 C17 C22 -1.50(18) . . . . ?
C16 C17 C18 C19 0.9(2) . . . . ?
C22 C17 C18 C19 -175.83(13) . . . . ?
C17 C18 C19 C20 1.5(2) . . . . ?
C18 C19 C20 C21 -1.9(2) . . . . ?
C19 C20 C21 C16 -0.14(19) . . . . ?
C19 C20 C21 C25 175.26(12) . . . . ?
C17 C16 C21 C20 2.67(18) . . . . ?
N3 C16 C21 C20 177.83(11) . . . . ?
C17 C16 C21 C25 -172.55(11) . . . . ?
N3 C16 C21 C25 2.61(17) . . . . ?
C18 C17 C22 C24 -41.2(6) . . . . ?
C16 C17 C22 C24 142.2(6) . . . . ?
C18 C17 C22 C23 84.4(6) . . . . ?
C16 C17 C22 C23 -92.1(6) . . . . ?
C18 C17 C22 C24A -61.3(3) . . . . ?
C16 C17 C22 C24A 122.2(3) . . . . ?
C18 C17 C22 C23A 56.3(5) . . . . ?
C16 C17 C22 C23A -120.3(5) . . . . ?
C20 C21 C25 C26 52.74(18) . . . . ?
C16 C21 C25 C26 -132.15(14) . . . . ?
C20 C21 C25 C27 -69.21(16) . . . . ?
C16 C21 C25 C27 105.91(14) . . . . ?
C29 N4 C28 N1 177.37(11) . . . . ?
Sc N4 C28 N1 8.93(10) . . . . ?
C29 N4 C28 S 1.51(18) . . . . ?
Sc N4 C28 S -166.92(8) . . . . ?
C29 N4 C28 Sc 168.43(14) . . . . ?
C1 N1 C28 N4 167.13(10) . . . . ?
Sc N1 C28 N4 -8.40(9) . . . . ?
C1 N1 C28 S -16.86(15) . . . . ?
Sc N1 C28 S 167.61(8) . . . . ?
C1 N1 C28 Sc 175.53(11) . . . . ?
N1 Sc C28 N4 169.82(11) . . . . ?
C40 Sc C28 N4 -79.90(9) . . . . ?
C41 Sc C28 N4 -121.56(9) . . . . ?
C39 Sc C28 N4 -40.18(9) . . . . ?
C44 Sc C28 N4 85.00(10) . . . . ?
C37 Sc C28 N4 39.70(10) . . . . ?
C38 Sc C28 N4 -0.80(10) . . . . ?
C42 Sc C28 N4 -167.86(9) . . . . ?
C43 Sc C28 N4 138.33(9) . . . . ?
N4 Sc C28 N1 -169.82(11) . . . . ?
C40 Sc C28 N1 110.28(8) . . . . ?
C41 Sc C28 N1 68.62(9) . . . . ?
C39 Sc C28 N1 150.00(8) . . . . ?
C44 Sc C28 N1 -84.82(9) . . . . ?
C37 Sc C28 N1 -130.12(8) . . . . ?
C38 Sc C28 N1 -170.62(7) . . . . ?
C42 Sc C28 N1 22.33(10) . . . . ?
C43 Sc C28 N1 -31.49(11) . . . . ?
N4 Sc C28 S 90.3(4) . . . . ?
N1 Sc C28 S -99.9(4) . . . . ?
C40 Sc C28 S 10.4(4) . . . . ?
C41 Sc C28 S -31.3(4) . . . . ?
C39 Sc C28 S 50.1(4) . . . . ?
C44 Sc C28 S 175.3(3) . . . . ?
C37 Sc C28 S 130.0(4) . . . . ?
C38 Sc C28 S 89.5(4) . . . . ?
C42 Sc C28 S -77.6(4) . . . . ?
C43 Sc C28 S -131.4(3) . . . . ?
C28 N4 C29 C34 105.24(14) . . . . ?
Sc N4 C29 C34 -91.67(15) . . . . ?
C28 N4 C29 C30 -80.71(16) . . . . ?
Sc N4 C29 C30 82.38(16) . . . . ?
C34 C29 C30 C31 0.25(18) . . . . ?
N4 C29 C30 C31 -173.65(11) . . . . ?
C34 C29 C30 C35 -179.45(12) . . . . ?
N4 C29 C30 C35 6.65(18) . . . . ?
C29 C30 C31 C32 0.4(2) . . . . ?
C35 C30 C31 C32 -179.91(13) . . . . ?
C30 C31 C32 C33 -0.9(2) . . . . ?
C31 C32 C33 C34 0.7(2) . . . . ?
C30 C29 C34 C33 -0.39(19) . . . . ?
N4 C29 C34 C33 173.71(12) . . . . ?
C30 C29 C34 C36 178.88(12) . . . . ?
N4 C29 C34 C36 -7.02(18) . . . . ?
C32 C33 C34 C29 -0.1(2) . . . . ?
C32 C33 C34 C36 -179.36(14) . . . . ?
N4 Sc C37 C38 -71.56(9) . . . . ?
N1 Sc C37 C38 -131.77(9) . . . . ?
C40 Sc C37 C38 41.31(9) . . . . ?
C41 Sc C37 C38 74.93(10) . . . . ?
C39 Sc C37 C38 17.28(9) . . . . ?
C44 Sc C37 C38 149.87(14) . . . . ?
C42 Sc C37 C38 107.28(9) . . . . ?
C43 Sc C37 C38 131.25(10) . . . . ?
C28 Sc C37 C38 -90.41(10) . . . . ?
N4 Sc C37 C44 138.56(9) . . . . ?
N1 Sc C37 C44 78.35(12) . . . . ?
C40 Sc C37 C44 -108.56(10) . . . . ?
C41 Sc C37 C44 -74.95(10) . . . . ?
C39 Sc C37 C44 -132.59(11) . . . . ?
C38 Sc C37 C44 -149.87(14) . . . . ?
C42 Sc C37 C44 -42.59(10) . . . . ?
C43 Sc C37 C44 -18.62(9) . . . . ?
C28 Sc C37 C44 119.72(9) . . . . ?
C44 C37 C38 C39 2.0(3) . . . . ?
Sc C37 C38 C39 -40.64(17) . . . . ?
C44 C37 C38 Sc 42.69(17) . . . . ?
N4 Sc C38 C37 112.97(9) . . . . ?
N1 Sc C38 C37 102.74(12) . . . . ?
C40 Sc C38 C37 -133.80(10) . . . . ?
C41 Sc C38 C37 -108.36(9) . . . . ?
C39 Sc C38 C37 -151.21(14) . . . . ?
C44 Sc C38 C37 -18.01(9) . . . . ?
C42 Sc C38 C37 -75.21(10) . . . . ?
C43 Sc C38 C37 -43.08(10) . . . . ?
C28 Sc C38 C37 113.36(9) . . . . ?
N4 Sc C38 C39 -95.82(9) . . . . ?
N1 Sc C38 C39 -106.05(12) . . . . ?
C40 Sc C38 C39 17.41(9) . . . . ?
C41 Sc C38 C39 42.85(9) . . . . ?
C44 Sc C38 C39 133.20(10) . . . . ?
C37 Sc C38 C39 151.21(14) . . . . ?
C42 Sc C38 C39 76.00(10) . . . . ?
C43 Sc C38 C39 108.13(9) . . . . ?
C28 Sc C38 C39 -95.43(9) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
Sc C38 C39 C40 -40.55(17) . . . . ?
C37 C38 C39 Sc 40.78(17) . . . . ?
N4 Sc C39 C38 86.19(9) . . . . ?
N1 Sc C39 C38 131.04(9) . . . . ?
C40 Sc C39 C38 -151.08(14) . . . . ?
C41 Sc C39 C38 -132.04(10) . . . . ?
C44 Sc C39 C38 -41.38(9) . . . . ?
C37 Sc C39 C38 -17.10(8) . . . . ?
C42 Sc C39 C38 -106.62(9) . . . . ?
C43 Sc C39 C38 -74.37(10) . . . . ?
C28 Sc C39 C38 104.71(9) . . . . ?
N4 Sc C39 C40 -122.73(9) . . . . ?
N1 Sc C39 C40 -77.88(12) . . . . ?
C41 Sc C39 C40 19.04(9) . . . . ?
C44 Sc C39 C40 109.70(10) . . . . ?
C37 Sc C39 C40 133.98(10) . . . . ?
C38 Sc C39 C40 151.08(14) . . . . ?
C42 Sc C39 C40 44.46(10) . . . . ?
C43 Sc C39 C40 76.71(10) . . . . ?
C28 Sc C39 C40 -104.21(9) . . . . ?
C38 C39 C40 C41 -3.9(3) . . . . ?
Sc C39 C40 C41 -44.93(17) . . . . ?
C38 C39 C40 Sc 41.02(17) . . . . ?
N4 Sc C40 C39 64.64(10) . . . . ?
N1 Sc C40 C39 133.86(9) . . . . ?
C41 Sc C40 C39 -148.43(14) . . . . ?
C44 Sc C40 C39 -73.55(10) . . . . ?
C37 Sc C40 C39 -40.91(10) . . . . ?
C38 Sc C40 C39 -17.26(9) . . . . ?
C42 Sc C40 C39 -129.94(10) . . . . ?
C43 Sc C40 C39 -106.19(10) . . . . ?
C28 Sc C40 C39 96.01(9) . . . . ?
N4 Sc C40 C41 -146.93(8) . . . . ?
N1 Sc C40 C41 -77.71(10) . . . . ?
C39 Sc C40 C41 148.43(14) . . . . ?
C44 Sc C40 C41 74.88(9) . . . . ?
C37 Sc C40 C41 107.52(9) . . . . ?
C38 Sc C40 C41 131.16(10) . . . . ?
C42 Sc C40 C41 18.49(8) . . . . ?
C43 Sc C40 C41 42.23(9) . . . . ?
C28 Sc C40 C41 -115.56(9) . . . . ?
C39 C40 C41 C42 1.2(3) . . . . ?
Sc C40 C41 C42 -43.84(16) . . . . ?
C39 C40 C41 Sc 45.06(17) . . . . ?
N4 Sc C41 C42 -161.20(7) . . . . ?
N1 Sc C41 C42 -89.82(8) . . . . ?
C40 Sc C41 C42 148.85(13) . . . . ?
C39 Sc C41 C42 129.97(10) . . . . ?
C44 Sc C41 C42 40.24(9) . . . . ?
C37 Sc C41 C42 72.88(9) . . . . ?
C38 Sc C41 C42 105.33(9) . . . . ?
C43 Sc C41 C42 16.57(8) . . . . ?
C28 Sc C41 C42 -121.99(8) . . . . ?
N4 Sc C41 C40 49.95(11) . . . . ?
N1 Sc C41 C40 121.33(9) . . . . ?
C39 Sc C41 C40 -18.88(9) . . . . ?
C44 Sc C41 C40 -108.61(9) . . . . ?
C37 Sc C41 C40 -75.97(10) . . . . ?
C38 Sc C41 C40 -43.51(9) . . . . ?
C42 Sc C41 C40 -148.85(13) . . . . ?
C43 Sc C41 C40 -132.28(10) . . . . ?
C28 Sc C41 C40 89.16(9) . . . . ?
C40 C41 C42 C43 3.2(3) . . . . ?
Sc C41 C42 C43 -39.97(17) . . . . ?
C40 C41 C42 Sc 43.21(16) . . . . ?
N4 Sc C42 C43 -142.81(19) . . . . ?
N1 Sc C42 C43 -104.54(8) . . . . ?
C40 Sc C42 C43 133.16(10) . . . . ?
C41 Sc C42 C43 152.01(13) . . . . ?
C39 Sc C42 C43 107.45(9) . . . . ?
C44 Sc C42 C43 17.35(8) . . . . ?
C37 Sc C42 C43 41.95(9) . . . . ?
C38 Sc C42 C43 74.45(9) . . . . ?
C28 Sc C42 C43 -116.74(9) . . . . ?
N4 Sc C42 C41 65.2(2) . . . . ?
N1 Sc C42 C41 103.45(8) . . . . ?
C40 Sc C42 C41 -18.85(8) . . . . ?
C39 Sc C42 C41 -44.56(9) . . . . ?
C44 Sc C42 C41 -134.65(10) . . . . ?
C37 Sc C42 C41 -110.06(9) . . . . ?
C38 Sc C42 C41 -77.56(9) . . . . ?
C43 Sc C42 C41 -152.01(13) . . . . ?
C28 Sc C42 C41 91.25(10) . . . . ?
C41 C42 C43 C44 -1.2(3) . . . . ?
Sc C42 C43 C44 -40.84(17) . . . . ?
C41 C42 C43 Sc 39.63(16) . . . . ?
N4 Sc C43 C42 159.55(10) . . . . ?
N1 Sc C43 C42 88.67(9) . . . . ?
C40 Sc C43 C42 -41.79(9) . . . . ?
C41 Sc C43 C42 -16.82(8) . . . . ?
C39 Sc C43 C42 -75.20(9) . . . . ?
C44 Sc C43 C42 -151.14(14) . . . . ?
C37 Sc C43 C42 -132.61(10) . . . . ?
C38 Sc C43 C42 -107.92(9) . . . . ?
C28 Sc C43 C42 106.13(10) . . . . ?
N4 Sc C43 C44 -49.30(15) . . . . ?
N1 Sc C43 C44 -120.18(9) . . . . ?
C40 Sc C43 C44 109.36(10) . . . . ?
C41 Sc C43 C44 134.33(10) . . . . ?
C39 Sc C43 C44 75.95(10) . . . . ?
C37 Sc C43 C44 18.53(9) . . . . ?
C38 Sc C43 C44 43.23(10) . . . . ?
C42 Sc C43 C44 151.14(14) . . . . ?
C28 Sc C43 C44 -102.72(10) . . . . ?
C38 C37 C44 C43 1.5(3) . . . . ?
Sc C37 C44 C43 44.31(17) . . . . ?
C38 C37 C44 Sc -42.83(17) . . . . ?
C42 C43 C44 C37 -3.1(3) . . . . ?
Sc C43 C44 C37 -44.21(17) . . . . ?
C42 C43 C44 Sc 41.10(17) . . . . ?
N4 Sc C44 C37 -53.93(11) . . . . ?
N1 Sc C44 C37 -132.38(9) . . . . ?
C40 Sc C44 C37 74.92(10) . . . . ?
C41 Sc C44 C37 108.35(10) . . . . ?
C39 Sc C44 C37 42.06(10) . . . . ?
C38 Sc C44 C37 17.91(9) . . . . ?
C42 Sc C44 C37 131.82(11) . . . . ?
C43 Sc C44 C37 148.88(15) . . . . ?
C28 Sc C44 C37 -91.91(10) . . . . ?
N4 Sc C44 C43 157.19(8) . . . . ?
N1 Sc C44 C43 78.74(10) . . . . ?
C40 Sc C44 C43 -73.96(10) . . . . ?
C41 Sc C44 C43 -40.53(10) . . . . ?
C39 Sc C44 C43 -106.82(10) . . . . ?
C37 Sc C44 C43 -148.88(15) . . . . ?
C38 Sc C44 C43 -130.97(11) . . . . ?
C42 Sc C44 C43 -17.06(9) . . . . ?
C28 Sc C44 C43 119.21(9) . . . . ?
