#------------------------------------------------------------------------------
#$Date: 2018-08-20 17:59:07 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302392.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_4302392
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            'C43 H60 N3 O2 Sc'
_chemical_formula_weight         695.90
_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                92.590(3)
_cell_angle_beta                 92.633(3)
_cell_angle_gamma                107.290(3)
_cell_formula_units_Z            4
_cell_length_a                   10.4088(14)
_cell_length_b                   10.7170(14)
_cell_length_c                   37.471(2)
_cell_measurement_reflns_used    8438
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     3979.2(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            62963
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9589
_exptl_absorpt_correction_T_min  0.9261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         16219
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0600
_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)+(0.0723P)²+2.2092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                9649
_reflns_number_total             16219
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338639
_cod_data_source_file            ic900503q_si_002_4.cif
_cod_data_source_block           tarun81
_cod_database_code               4302392
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 0.28045(5) 0.49011(5) 0.186026(14) 0.01876(14) Uani 1 1 d . . .
O1 O 0.4380(2) 0.67462(19) 0.17397(5) 0.0252(5) Uani 1 1 d . . .
N1 N 0.3205(2) 0.4111(2) 0.14062(6) 0.0199(5) Uani 1 1 d . . .
N2 N 0.3559(2) 0.3614(2) 0.07930(6) 0.0195(5) Uani 1 1 d . . .
N3 N 0.3581(2) 0.2123(2) 0.11764(6) 0.0191(5) Uani 1 1 d . . .
C1 C 0.3421(3) 0.3380(3) 0.11604(7) 0.0175(6) Uani 1 1 d . . .
C2 C 0.3780(3) 0.2559(3) 0.06056(8) 0.0248(7) Uani 1 1 d . . .
H2 H 0.3906 0.2492 0.0357 0.030 Uiso 1 1 calc R . .
C3 C 0.3785(3) 0.1648(3) 0.08403(8) 0.0237(7) Uani 1 1 d . . .
H3 H 0.3908 0.0819 0.0785 0.028 Uiso 1 1 calc R . .
C4 C 0.3618(3) 0.4850(3) 0.06539(7) 0.0195(6) Uani 1 1 d . . .
C5 C 0.4876(3) 0.5685(3) 0.05774(7) 0.0229(7) Uani 1 1 d . . .
C6 C 0.4900(3) 0.6888(3) 0.04393(8) 0.0310(8) Uani 1 1 d . . .
H6 H 0.5733 0.7472 0.0379 0.037 Uiso 1 1 calc R . .
C7 C 0.3734(3) 0.7235(3) 0.03902(9) 0.0338(8) Uani 1 1 d . . .
H7 H 0.3771 0.8055 0.0298 0.041 Uiso 1 1 calc R . .
C8 C 0.2512(3) 0.6397(3) 0.04748(8) 0.0298(8) Uani 1 1 d . . .
H8 H 0.1718 0.6653 0.0442 0.036 Uiso 1 1 calc R . .
C9 C 0.2425(3) 0.5182(3) 0.06075(8) 0.0225(7) Uani 1 1 d . . .
C10 C 0.1068(3) 0.4248(3) 0.06849(9) 0.0297(7) Uani 1 1 d . . .
H10 H 0.1240 0.3543 0.0829 0.036 Uiso 1 1 calc R . .
C11 C 0.0245(3) 0.4917(4) 0.09023(11) 0.0485(10) Uani 1 1 d . . .
H11A H 0.0773 0.5344 0.1121 0.058 Uiso 1 1 calc R . .
H11B H -0.0582 0.4266 0.0965 0.058 Uiso 1 1 calc R . .
H11C H 0.0011 0.5575 0.0761 0.058 Uiso 1 1 calc R . .
C12 C 0.0287(4) 0.3605(4) 0.03401(11) 0.0677(14) Uani 1 1 d . . .
H12A H 0.0156 0.4280 0.0187 0.081 Uiso 1 1 calc R . .
H12B H -0.0592 0.3021 0.0395 0.081 Uiso 1 1 calc R . .
H12C H 0.0793 0.3098 0.0215 0.081 Uiso 1 1 calc R . .
C13 C 0.6176(3) 0.5358(3) 0.06583(8) 0.0287(7) Uani 1 1 d . . .
H13 H 0.5940 0.4394 0.0686 0.034 Uiso 1 1 calc R . .
C14 C 0.7137(4) 0.5686(5) 0.03577(9) 0.0513(11) Uani 1 1 d . . .
H14A H 0.6668 0.5262 0.0131 0.062 Uiso 1 1 calc R . .
H14B H 0.7914 0.5370 0.0410 0.062 Uiso 1 1 calc R . .
H14C H 0.7448 0.6637 0.0339 0.062 Uiso 1 1 calc R . .
C15 C 0.6851(4) 0.6052(4) 0.10119(9) 0.0436(10) Uani 1 1 d . . .
H15A H 0.7113 0.7002 0.0990 0.052 Uiso 1 1 calc R . .
H15B H 0.7654 0.5787 0.1071 0.052 Uiso 1 1 calc R . .
H15C H 0.6220 0.5816 0.1201 0.052 Uiso 1 1 calc R . .
C16 C 0.3532(3) 0.1451(3) 0.15002(7) 0.0190(6) Uani 1 1 d . . .
C17 C 0.2389(3) 0.0402(3) 0.15497(8) 0.0216(6) Uani 1 1 d . . .
C18 C 0.2376(3) -0.0237(3) 0.18681(8) 0.0275(7) Uani 1 1 d . . .
H18 H 0.1618 -0.0955 0.1911 0.033 Uiso 1 1 calc R . .
C19 C 0.3446(3) 0.0162(3) 0.21200(9) 0.0310(8) Uani 1 1 d . . .
H19 H 0.3422 -0.0288 0.2334 0.037 Uiso 1 1 calc R . .
C20 C 0.4553(3) 0.1209(3) 0.20649(8) 0.0286(7) Uani 1 1 d . . .
H20 H 0.5278 0.1478 0.2242 0.034 Uiso 1 1 calc R . .
C21 C 0.4622(3) 0.1874(3) 0.17535(8) 0.0229(7) Uani 1 1 d . . .
C22 C 0.5869(3) 0.2994(3) 0.16821(9) 0.0295(7) Uani 1 1 d . . .
H22 H 0.5558 0.3615 0.1534 0.035 Uiso 1 1 calc R . .
C23 C 0.6613(4) 0.3768(4) 0.20198(10) 0.0472(10) Uani 1 1 d . . .
H23A H 0.5970 0.4018 0.2169 0.057 Uiso 1 1 calc R . .
H23B H 0.7297 0.4557 0.1954 0.057 Uiso 1 1 calc R . .
H23C H 0.7051 0.3226 0.2154 0.057 Uiso 1 1 calc R . .
C24 C 0.6813(4) 0.2478(4) 0.14606(10) 0.0479(10) Uani 1 1 d . . .
H24A H 0.7182 0.1905 0.1603 0.057 Uiso 1 1 calc R . .
H24B H 0.7551 0.3215 0.1390 0.057 Uiso 1 1 calc R . .
H24C H 0.6312 0.1982 0.1246 0.057 Uiso 1 1 calc R . .
C25 C 0.1196(3) -0.0041(3) 0.12735(8) 0.0253(7) Uani 1 1 d . . .
H25 H 0.1303 0.0654 0.1098 0.030 Uiso 1 1 calc R . .
C26 C -0.0153(3) -0.0229(4) 0.14380(11) 0.0507(11) Uani 1 1 d . . .
H26A H -0.0282 -0.0906 0.1612 0.061 Uiso 1 1 calc R . .
H26B H -0.0880 -0.0498 0.1249 0.061 Uiso 1 1 calc R . .
H26C H -0.0164 0.0597 0.1559 0.061 Uiso 1 1 calc R . .
C27 C 0.1190(4) -0.1302(4) 0.10690(11) 0.0513(11) Uani 1 1 d . . .
H27A H 0.2066 -0.1186 0.0968 0.062 Uiso 1 1 calc R . .
H27B H 0.0480 -0.1517 0.0875 0.062 Uiso 1 1 calc R . .
H27C H 0.1019 -0.2015 0.1232 0.062 Uiso 1 1 calc R . .
C28 C 0.5438(3) 0.7657(3) 0.19648(9) 0.0369(9) Uani 1 1 d . . .
H28A H 0.5981 0.7191 0.2098 0.044 Uiso 1 1 calc R . .
H28B H 0.5057 0.8151 0.2139 0.044 Uiso 1 1 calc R . .
C29 C 0.6277(3) 0.8552(3) 0.17156(9) 0.0381(9) Uani 1 1 d . . .
H29A H 0.6958 0.8179 0.1616 0.046 Uiso 1 1 calc R . .
H29B H 0.6742 0.9418 0.1838 0.046 Uiso 1 1 calc R . .
C30 C 0.5264(3) 0.8658(3) 0.14253(9) 0.0345(8) Uani 1 1 d . . .
H30A H 0.4920 0.9407 0.1482 0.041 Uiso 1 1 calc R . .
H30B H 0.5672 0.8770 0.1191 0.041 Uiso 1 1 calc R . .
C31 C 0.4148(3) 0.7378(3) 0.14217(8) 0.0281(7) Uani 1 1 d . . .
H31A H 0.3259 0.7539 0.1422 0.034 Uiso 1 1 calc R . .
H31B H 0.4163 0.6819 0.1205 0.034 Uiso 1 1 calc R . .
C36 C 0.1732(5) 0.2957(4) 0.21702(10) 0.0476(11) Uani 1 1 d . . .
H36 H 0.1597 0.2039 0.2163 0.057 Uiso 1 1 calc R . .
C37 C 0.0695(4) 0.3292(4) 0.19813(10) 0.0480(11) Uani 1 1 d . . .
H37 H 0.0019 0.2544 0.1876 0.058 Uiso 1 1 calc R . .
C38 C 0.0418(3) 0.4462(4) 0.19107(9) 0.0434(10) Uani 1 1 d . . .
H38 H -0.0339 0.4332 0.1746 0.052 Uiso 1 1 calc R . .
C39 C 0.0996(4) 0.5772(4) 0.20257(9) 0.0388(9) Uani 1 1 d . . .
H39 H 0.0571 0.6337 0.1914 0.047 Uiso 1 1 calc R . .
C40 C 0.2053(4) 0.6435(3) 0.22673(9) 0.0344(8) Uani 1 1 d . . .
H40 H 0.2095 0.7326 0.2312 0.041 Uiso 1 1 calc R . .
C41 C 0.3066(3) 0.6108(3) 0.24600(8) 0.0350(9) Uani 1 1 d . . .
H41 H 0.3619 0.6825 0.2609 0.042 Uiso 1 1 calc R . .
C42 C 0.3472(3) 0.4987(4) 0.24883(8) 0.0364(9) Uani 1 1 d . . .
H42 H 0.4314 0.5152 0.2620 0.044 Uiso 1 1 calc R . .
C43 C 0.2917(4) 0.3672(4) 0.23668(9) 0.0425(10) Uani 1 1 d . . .
H43 H 0.3472 0.3147 0.2433 0.051 Uiso 1 1 calc R . .
Sc2 Sc 0.84621(6) -0.08244(6) 0.305507(14) 0.02311(15) Uani 1 1 d . . .
O2 O 1.0125(2) -0.1658(2) 0.32433(5) 0.0276(5) Uani 1 1 d . . .
N4 N 0.8754(2) 0.0143(2) 0.35248(6) 0.0226(6) Uani 1 1 d . . .
N5 N 0.9023(2) 0.2292(2) 0.37978(6) 0.0234(6) Uani 1 1 d . . .
N6 N 0.8858(2) 0.0699(2) 0.41580(6) 0.0205(5) Uani 1 1 d . . .
C51 C 0.8865(3) 0.0939(3) 0.37916(7) 0.0191(6) Uani 1 1 d . . .
C52 C 0.9146(3) 0.2821(3) 0.41456(8) 0.0267(7) Uani 1 1 d . . .
H52 H 0.9279 0.3716 0.4216 0.032 Uiso 1 1 calc R . .
C53 C 0.9045(3) 0.1855(3) 0.43662(8) 0.0253(7) Uani 1 1 d . . .
H53 H 0.9093 0.1943 0.4620 0.030 Uiso 1 1 calc R . .
C54 C 0.9116(3) 0.2978(3) 0.34750(8) 0.0229(7) Uani 1 1 d . . .
C55 C 0.7997(3) 0.3327(3) 0.33426(8) 0.0270(7) Uani 1 1 d . B .
C56 C 0.8100(3) 0.3932(3) 0.30229(8) 0.0292(7) Uani 1 1 d . . .
H56 H 0.7353 0.4174 0.2927 0.035 Uiso 1 1 calc R . .
C57 C 0.9262(3) 0.4194(3) 0.28383(8) 0.0307(8) Uani 1 1 d . . .
H57 H 0.9306 0.4596 0.2616 0.037 Uiso 1 1 calc R . .
C58 C 1.0360(3) 0.3864(3) 0.29797(8) 0.0285(7) Uani 1 1 d . . .
H58 H 1.1164 0.4063 0.2855 0.034 Uiso 1 1 calc R . .
C59 C 1.0313(3) 0.3249(3) 0.33004(8) 0.0248(7) Uani 1 1 d . . .
C60 C 1.1535(3) 0.2911(3) 0.34512(9) 0.0335(8) Uani 1 1 d . . .
H60 H 1.1297 0.2469 0.3679 0.040 Uiso 1 1 calc R . .
C61 C 1.1960(4) 0.1988(4) 0.31974(10) 0.0477(10) Uani 1 1 d . . .
H61A H 1.1217 0.1175 0.3151 0.057 Uiso 1 1 calc R . .
H61B H 1.2748 0.1790 0.3305 0.057 Uiso 1 1 calc R . .
H61C H 1.2191 0.2401 0.2971 0.057 Uiso 1 1 calc R . .
C62 C 1.2707(4) 0.4155(4) 0.35377(15) 0.0747(15) Uani 1 1 d . . .
H62A H 1.3462 0.3931 0.3656 0.090 Uiso 1 1 calc R . .
H62B H 1.2418 0.4757 0.3697 0.090 Uiso 1 1 calc R . .
H62C H 1.2993 0.4575 0.3316 0.090 Uiso 1 1 calc R . .
C63 C 0.6703(4) 0.3072(4) 0.35409(10) 0.0453(10) Uani 1 1 d D . .
H63 H 0.6886 0.2503 0.3729 0.054 Uiso 1 1 calc R A 1
C64 C 0.6641(5) 0.4198(5) 0.37654(17) 0.0376(17) Uani 0.688(11) 1 d PDU B 1
H64A H 0.6776 0.4960 0.3621 0.045 Uiso 0.688(11) 1 calc PR B 1
H64B H 0.7349 0.4388 0.3959 0.045 Uiso 0.688(11) 1 calc PR B 1
H64C H 0.5758 0.4002 0.3867 0.045 Uiso 0.688(11) 1 calc PR B 1
C65 C 0.5592(8) 0.2212(15) 0.3359(4) 0.229(13) Uani 0.688(11) 1 d PD B 1
H65A H 0.5736 0.1352 0.3326 0.275 Uiso 0.688(11) 1 calc PR B 1
H65B H 0.5452 0.2538 0.3124 0.275 Uiso 0.688(11) 1 calc PR B 1
H65C H 0.4796 0.2133 0.3496 0.275 Uiso 0.688(11) 1 calc PR B 1
C64' C 0.620(2) 0.4211(15) 0.3568(6) 0.081(6) Uiso 0.312(11) 1 d PDU B 2
H64D H 0.6843 0.4957 0.3466 0.097 Uiso 0.312(11) 1 calc PR B 2
H64E H 0.6105 0.4432 0.3820 0.097 Uiso 0.312(11) 1 calc PR B 2
H64F H 0.5325 0.4008 0.3435 0.097 Uiso 0.312(11) 1 calc PR B 2
C65' C 0.5982(11) 0.1766(10) 0.3664(3) 0.027(3) Uiso 0.312(11) 1 d PD B 2
H65D H 0.6443 0.1133 0.3588 0.032 Uiso 0.312(11) 1 calc PR B 2
H65E H 0.5054 0.1485 0.3559 0.032 Uiso 0.312(11) 1 calc PR B 2
H65F H 0.5973 0.1818 0.3926 0.032 Uiso 0.312(11) 1 calc PR B 2
C66 C 0.8867(3) -0.0531(3) 0.42895(7) 0.0205(7) Uani 1 1 d . . .
C67 C 0.7668(3) -0.1571(3) 0.42565(8) 0.0236(7) Uani 1 1 d . . .
C68 C 0.7715(3) -0.2761(3) 0.43816(8) 0.0318(8) Uani 1 1 d . . .
H68 H 0.6918 -0.3486 0.4364 0.038 Uiso 1 1 calc R . .
C69 C 0.8894(4) -0.2909(3) 0.45310(9) 0.0353(8) Uani 1 1 d . . .
H69 H 0.8899 -0.3730 0.4616 0.042 Uiso 1 1 calc R . .
C70 C 1.0071(3) -0.1868(3) 0.45577(8) 0.0326(8) Uani 1 1 d . . .
H70 H 1.0876 -0.1979 0.4662 0.039 Uiso 1 1 calc R . .
C71 C 1.0083(3) -0.0654(3) 0.44321(7) 0.0239(7) Uani 1 1 d . . .
C72 C 1.1394(3) 0.0449(3) 0.44293(8) 0.0301(8) Uani 1 1 d . . .
H72 H 1.1160 0.1287 0.4422 0.036 Uiso 1 1 calc R . .
C73 C 1.2117(3) 0.0306(4) 0.40885(9) 0.0401(9) Uani 1 1 d . . .
H73A H 1.2387 -0.0495 0.4091 0.048 Uiso 1 1 calc R . .
H73B H 1.2918 0.1064 0.4079 0.048 Uiso 1 1 calc R . .
H73C H 1.1506 0.0257 0.3878 0.048 Uiso 1 1 calc R . .
C74 C 1.2342(4) 0.0562(4) 0.47590(10) 0.0514(11) Uani 1 1 d . . .
H74A H 1.1863 0.0625 0.4975 0.062 Uiso 1 1 calc R . .
H74B H 1.3117 0.1347 0.4752 0.062 Uiso 1 1 calc R . .
H74C H 1.2657 -0.0214 0.4763 0.062 Uiso 1 1 calc R . .
C75 C 0.6370(3) -0.1382(3) 0.40995(9) 0.0291(7) Uani 1 1 d . . .
H75 H 0.6612 -0.0806 0.3895 0.035 Uiso 1 1 calc R . .
C76 C 0.5334(4) -0.2644(4) 0.39537(10) 0.0429(9) Uani 1 1 d . . .
H76A H 0.5740 -0.3094 0.3778 0.051 Uiso 1 1 calc R . .
H76B H 0.4562 -0.2442 0.3838 0.051 Uiso 1 1 calc R . .
H76C H 0.5030 -0.3210 0.4151 0.051 Uiso 1 1 calc R . .
C77 C 0.5751(3) -0.0667(4) 0.43744(10) 0.0457(10) Uani 1 1 d . . .
H77A H 0.5481 -0.1215 0.4577 0.055 Uiso 1 1 calc R . .
H77B H 0.4959 -0.0490 0.4262 0.055 Uiso 1 1 calc R . .
H77C H 0.6418 0.0161 0.4460 0.055 Uiso 1 1 calc R . .
C78 C 0.9815(3) -0.2542(3) 0.35325(9) 0.0330(8) Uani 1 1 d . . .
H78A H 0.8989 -0.3275 0.3466 0.040 Uiso 1 1 calc R . .
H78B H 0.9671 -0.2070 0.3753 0.040 Uiso 1 1 calc R . .
C79 C 1.1024(4) -0.3055(4) 0.35921(9) 0.0428(9) Uani 1 1 d . . .
H79A H 1.1392 -0.2871 0.3844 0.051 Uiso 1 1 calc R . .
H79B H 1.0765 -0.4011 0.3534 0.051 Uiso 1 1 calc R . .
C80 C 1.2049(4) -0.2326(4) 0.33408(10) 0.0474(10) Uani 1 1 d . . .
H80A H 1.2687 -0.1531 0.3464 0.057 Uiso 1 1 calc R . .
H80B H 1.2561 -0.2891 0.3242 0.057 Uiso 1 1 calc R . .
C81 C 1.1178(3) -0.1976(4) 0.30503(9) 0.0390(9) Uani 1 1 d . . .
H81A H 1.1704 -0.1215 0.2924 0.047 Uiso 1 1 calc R . .
H81B H 1.0791 -0.2724 0.2874 0.047 Uiso 1 1 calc R . .
C86 C 0.7075(5) 0.0239(4) 0.27213(10) 0.0537(12) Uani 1 1 d . . .
H86 H 0.6770 0.0991 0.2726 0.064 Uiso 1 1 calc R . .
C87 C 0.8289(5) 0.0441(4) 0.25547(10) 0.0509(11) Uani 1 1 d . . .
H87 H 0.8689 0.1331 0.2506 0.061 Uiso 1 1 calc R . .
C88 C 0.9039(4) -0.0360(4) 0.24446(9) 0.0439(10) Uani 1 1 d . . .
H88 H 0.9842 0.0107 0.2340 0.053 Uiso 1 1 calc R . .
C89 C 0.8889(4) -0.1680(4) 0.24524(8) 0.0423(9) Uani 1 1 d . . .
H89 H 0.9533 -0.1932 0.2318 0.051 Uiso 1 1 calc R . .
C90 C 0.8024(4) -0.2738(3) 0.26097(9) 0.0389(9) Uani 1 1 d . . .
H90 H 0.8221 -0.3533 0.2555 0.047 Uiso 1 1 calc R . .
C91 C 0.6941(4) -0.2919(3) 0.28274(9) 0.0383(9) Uani 1 1 d . . .
H91 H 0.6663 -0.3767 0.2917 0.046 Uiso 1 1 calc R . .
C92 C 0.6175(3) -0.2120(4) 0.29422(9) 0.0404(9) Uani 1 1 d . . .
H92 H 0.5490 -0.2547 0.3093 0.048 Uiso 1 1 calc R . .
C93 C 0.6191(4) -0.0826(4) 0.28850(9) 0.0475(11) Uani 1 1 d . . .
H93 H 0.5439 -0.0618 0.2977 0.057 Uiso 1 1 calc R . .
O3 O 0.3258(2) 0.0060(3) -0.00322(7) 0.0479(7) Uani 1 1 d . . .
O4 O 0.8251(3) 0.3807(3) 0.49639(8) 0.0610(8) Uani 1 1 d . . .
C101 C 0.1855(4) -0.0146(4) -0.00142(11) 0.0511(11) Uani 1 1 d . . .
H10A H 0.1679 0.0519 0.0152 0.061 Uiso 1 1 calc R . .
H10B H 0.1409 -0.1027 0.0068 0.061 Uiso 1 1 calc R . .
C102 C 0.1350(4) -0.0024(5) -0.03913(12) 0.0598(12) Uani 1 1 d . . .
H10C H 0.1338 0.0882 -0.0427 0.072 Uiso 1 1 calc R . .
H10D H 0.0430 -0.0629 -0.0445 0.072 Uiso 1 1 calc R . .
C103 C 0.2348(4) -0.0388(4) -0.06264(10) 0.0538(11) Uani 1 1 d . . .
H10E H 0.1905 -0.1196 -0.0778 0.065 Uiso 1 1 calc R . .
H10F H 0.2760 0.0328 -0.0782 0.065 Uiso 1 1 calc R . .
C104 C 0.3386(4) -0.0601(4) -0.03631(11) 0.0501(10) Uani 1 1 d . . .
H10G H 0.3221 -0.1547 -0.0333 0.060 Uiso 1 1 calc R . .
H10H H 0.4302 -0.0236 -0.0447 0.060 Uiso 1 1 calc R . .
C111 C 0.6856(4) 0.3115(4) 0.49067(14) 0.0643(13) Uani 1 1 d . . .
H11D H 0.6607 0.2368 0.5062 0.077 Uiso 1 1 calc R . .
H11E H 0.6642 0.2775 0.4654 0.077 Uiso 1 1 calc R . .
C112 C 0.6121(4) 0.4048(4) 0.49950(13) 0.0619(12) Uani 1 1 d . . .
H11F H 0.5263 0.3605 0.5101 0.074 Uiso 1 1 calc R . .
H11G H 0.5922 0.4473 0.4779 0.074 Uiso 1 1 calc R . .
C113 C 0.7073(5) 0.5055(5) 0.52662(12) 0.0655(13) Uani 1 1 d . . .
H11H H 0.7242 0.5954 0.5186 0.079 Uiso 1 1 calc R . .
H11I H 0.6697 0.5011 0.5505 0.079 Uiso 1 1 calc R . .
C114 C 0.8347(5) 0.4656(5) 0.52754(12) 0.0684(13) Uani 1 1 d . . .
H11J H 0.9147 0.5436 0.5273 0.082 Uiso 1 1 calc R . .
H11K H 0.8426 0.4196 0.5495 0.082 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 O1 87.20(9) . . ?
N1 Sc1 C43 114.15(12) . . ?
O1 Sc1 C43 124.71(12) . . ?
N1 Sc1 C38 111.57(11) . . ?
O1 Sc1 C38 130.37(13) . . ?
C43 Sc1 C38 90.02(13) . . ?
N1 Sc1 C42 137.43(11) . . ?
O1 Sc1 C42 96.01(10) . . ?
C43 Sc1 C42 33.99(13) . . ?
C38 Sc1 C42 98.39(11) . . ?
N1 Sc1 C36 101.09(11) . . ?
O1 Sc1 C36 158.46(13) . . ?
C43 Sc1 C36 33.83(14) . . ?
C38 Sc1 C36 65.04(15) . . ?
C42 Sc1 C36 64.44(14) . . ?
N1 Sc1 C39 132.99(11) . . ?
O1 Sc1 C39 100.50(11) . . ?
C43 Sc1 C39 99.23(12) . . ?
C38 Sc1 C39 33.46(13) . . ?
C42 Sc1 C39 88.25(12) . . ?
C36 Sc1 C39 88.42(13) . . ?
N1 Sc1 C37 100.29(11) . . ?
O1 Sc1 C37 164.04(13) . . ?
C43 Sc1 C37 65.03(15) . . ?
C38 Sc1 C37 33.69(14) . . ?
C42 Sc1 C37 88.00(13) . . ?
C36 Sc1 C37 33.64(14) . . ?
C39 Sc1 C37 64.10(14) . . ?
N1 Sc1 C41 162.46(11) . . ?
O1 Sc1 C41 81.17(9) . . ?
C43 Sc1 C41 63.65(13) . . ?
C38 Sc1 C41 85.96(12) . . ?
C42 Sc1 C41 32.87(12) . . ?
C36 Sc1 C41 85.74(12) . . ?
C39 Sc1 C41 62.67(13) . . ?
C37 Sc1 C41 94.31(11) . . ?
N1 Sc1 C40 158.31(11) . . ?
O1 Sc1 C40 82.80(9) . . ?
C43 Sc1 C40 87.27(12) . . ?
C38 Sc1 C40 62.75(13) . . ?
C42 Sc1 C40 63.12(12) . . ?
C36 Sc1 C40 95.11(11) . . ?
C39 Sc1 C40 32.57(12) . . ?
C37 Sc1 C40 85.29(12) . . ?
C41 Sc1 C40 32.16(12) . . ?
C28 O1 C31 108.7(2) . . ?
C28 O1 Sc1 131.38(17) . . ?
C31 O1 Sc1 117.60(16) . . ?
C1 N1 Sc1 166.6(2) . . ?
C2 N2 C1 111.0(2) . . ?
C2 N2 C4 125.9(2) . . ?
C1 N2 C4 122.7(2) . . ?
C3 N3 C1 110.7(2) . . ?
C3 N3 C16 125.8(2) . . ?
C1 N3 C16 123.5(2) . . ?
N1 C1 N3 129.3(3) . . ?
N1 C1 N2 128.4(3) . . ?
N3 C1 N2 102.3(2) . . ?
C3 C2 N2 107.5(3) . . ?
C2 C3 N3 108.5(3) . . ?
C9 C4 C5 122.9(3) . . ?
C9 C4 N2 118.6(2) . . ?
C5 C4 N2 118.5(3) . . ?
C4 C5 C6 117.1(3) . . ?
C4 C5 C13 122.2(3) . . ?
C6 C5 C13 120.6(3) . . ?
C7 C6 C5 121.0(3) . . ?
C6 C7 C8 120.4(3) . . ?
C7 C8 C9 121.1(3) . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C10 120.6(3) . . ?
C4 C9 C10 121.9(3) . . ?
C11 C10 C12 110.6(3) . . ?
C11 C10 C9 112.2(3) . . ?
C12 C10 C9 110.6(3) . . ?
C5 C13 C15 109.9(3) . . ?
C5 C13 C14 112.5(3) . . ?
C15 C13 C14 111.0(3) . . ?
C21 C16 C17 122.8(3) . . ?
C21 C16 N3 118.7(2) . . ?
C17 C16 N3 118.5(2) . . ?
C16 C17 C18 117.1(3) . . ?
C16 C17 C25 122.3(3) . . ?
C18 C17 C25 120.6(3) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C20 120.6(3) . . ?
C19 C20 C21 120.9(3) . . ?
C20 C21 C16 117.7(3) . . ?
C20 C21 C22 121.3(3) . . ?
C16 C21 C22 120.9(3) . . ?
C24 C22 C23 110.9(3) . . ?
C24 C22 C21 110.1(3) . . ?
C23 C22 C21 113.9(3) . . ?
C26 C25 C27 109.5(3) . . ?
C26 C25 C17 112.9(3) . . ?
C27 C25 C17 110.6(3) . . ?
O1 C28 C29 105.2(3) . . ?
C28 C29 C30 103.5(3) . . ?
C31 C30 C29 104.4(3) . . ?
O1 C31 C30 106.9(2) . . ?
C43 C36 C37 134.3(4) . . ?
C43 C36 Sc1 71.09(19) . . ?
C37 C36 Sc1 73.3(2) . . ?
C38 C37 C36 135.4(4) . . ?
C38 C37 Sc1 72.1(2) . . ?
C36 C37 Sc1 73.0(2) . . ?
C39 C38 C37 134.8(3) . . ?
C39 C38 Sc1 74.21(19) . . ?
C37 C38 Sc1 74.2(2) . . ?
C40 C39 C38 134.2(3) . . ?
C40 C39 Sc1 76.8(2) . . ?
C38 C39 Sc1 72.3(2) . . ?
C39 C40 C41 135.3(3) . . ?
C39 C40 Sc1 70.59(19) . . ?
C41 C40 Sc1 73.78(19) . . ?
C40 C41 C42 135.7(3) . . ?
C40 C41 Sc1 74.06(19) . . ?
C42 C41 Sc1 69.97(18) . . ?
C41 C42 C43 134.4(3) . . ?
C41 C42 Sc1 77.16(19) . . ?
C43 C42 Sc1 71.59(19) . . ?
C36 C43 C42 134.4(3) . . ?
C36 C43 Sc1 75.1(2) . . ?
C42 C43 Sc1 74.42(19) . . ?
N4 Sc2 O2 86.44(9) . . ?
N4 Sc2 C92 111.56(11) . . ?
O2 Sc2 C92 123.19(12) . . ?
N4 Sc2 C87 115.09(12) . . ?
O2 Sc2 C87 130.86(14) . . ?
C92 Sc2 C87 90.77(14) . . ?
N4 Sc2 C93 100.71(11) . . ?
O2 Sc2 C93 157.21(13) . . ?
C92 Sc2 C93 34.11(14) . . ?
C87 Sc2 C93 65.50(16) . . ?
N4 Sc2 C91 133.23(12) . . ?
O2 Sc2 C91 94.66(10) . . ?
C92 Sc2 C91 33.86(13) . . ?
C87 Sc2 C91 99.16(12) . . ?
C93 Sc2 C91 64.63(14) . . ?
N4 Sc2 C86 102.28(12) . . ?
O2 Sc2 C86 164.51(14) . . ?
C92 Sc2 C86 65.75(15) . . ?
C87 Sc2 C86 33.71(15) . . ?
C93 Sc2 C86 34.08(15) . . ?
C91 Sc2 C86 88.66(13) . . ?
N4 Sc2 C88 137.31(12) . . ?
O2 Sc2 C88 101.09(12) . . ?
C92 Sc2 C88 99.24(12) . . ?
C87 Sc2 C88 33.34(14) . . ?
C93 Sc2 C88 88.34(14) . . ?
C91 Sc2 C88 88.43(13) . . ?
C86 Sc2 C88 63.82(16) . . ?
N4 Sc2 C90 158.41(11) . . ?
O2 Sc2 C90 80.43(10) . . ?
C92 Sc2 C90 63.42(13) . . ?
C87 Sc2 C90 86.37(13) . . ?
C93 Sc2 C90 85.72(12) . . ?
C91 Sc2 C90 32.83(12) . . ?
C86 Sc2 C90 94.57(12) . . ?
C88 Sc2 C90 62.77(13) . . ?
N4 Sc2 C89 161.39(12) . . ?
O2 Sc2 C89 83.05(10) . . ?
C92 Sc2 C89 87.05(13) . . ?
C87 Sc2 C89 62.61(14) . . ?
C93 Sc2 C89 94.85(12) . . ?
C91 Sc2 C89 63.22(13) . . ?
C86 Sc2 C89 84.98(13) . . ?
C88 Sc2 C89 32.40(13) . . ?
C90 Sc2 C89 32.33(12) . . ?
C81 O2 C78 107.0(2) . . ?
C81 O2 Sc2 130.90(18) . . ?
C78 O2 Sc2 116.07(17) . . ?
C51 N4 Sc2 168.1(2) . . ?
C52 N5 C51 110.9(2) . . ?
C52 N5 C54 127.3(3) . . ?
C51 N5 C54 121.7(2) . . ?
C53 N6 C51 110.6(2) . . ?
C53 N6 C66 125.7(2) . . ?
C51 N6 C66 123.1(2) . . ?
N4 C51 N5 128.8(3) . . ?
N4 C51 N6 128.8(3) . . ?
N5 C51 N6 102.4(2) . . ?
C53 C52 N5 108.1(3) . . ?
C52 C53 N6 108.0(3) . . ?
C59 C54 C55 122.3(3) . . ?
C59 C54 N5 118.5(3) . . ?
C55 C54 N5 119.2(3) . . ?
C56 C55 C54 117.6(3) . . ?
C56 C55 C63 120.1(3) . . ?
C54 C55 C63 122.3(3) . . ?
C55 C56 C57 121.7(3) . . ?
C58 C57 C56 119.3(3) . . ?
C57 C58 C59 121.5(3) . . ?
C58 C59 C54 117.5(3) . . ?
C58 C59 C60 120.4(3) . . ?
C54 C59 C60 122.1(3) . . ?
C61 C60 C59 112.0(3) . . ?
C61 C60 C62 109.9(3) . . ?
C59 C60 C62 110.2(3) . . ?
C65 C63 C64 123.3(6) . . ?
C65 C63 C64' 98.1(11) . . ?
C64 C63 C64' 34.0(8) . . ?
C65 C63 C65' 56.2(9) . . ?
C64 C63 C65' 116.1(6) . . ?
C64' C63 C65' 124.2(9) . . ?
C65 C63 C55 114.1(5) . . ?
C64 C63 C55 113.4(3) . . ?
C64' C63 C55 113.0(8) . . ?
C65' C63 C55 122.6(5) . . ?
C71 C66 C67 123.0(3) . . ?
C71 C66 N6 118.4(3) . . ?
C67 C66 N6 118.6(3) . . ?
C68 C67 C66 117.2(3) . . ?
C68 C67 C75 122.0(3) . . ?
C66 C67 C75 120.8(3) . . ?
C69 C68 C67 121.4(3) . . ?
C68 C69 C70 120.4(3) . . ?
C69 C70 C71 120.6(3) . . ?
C66 C71 C70 117.5(3) . . ?
C66 C71 C72 121.7(3) . . ?
C70 C71 C72 120.7(3) . . ?
C71 C72 C74 114.0(3) . . ?
C71 C72 C73 110.2(3) . . ?
C74 C72 C73 110.1(3) . . ?
C76 C75 C67 113.9(3) . . ?
C76 C75 C77 110.1(3) . . ?
C67 C75 C77 110.7(3) . . ?
O2 C78 C79 106.6(3) . . ?
C80 C79 C78 104.9(3) . . ?
C81 C80 C79 102.9(3) . . ?
O2 C81 C80 103.9(3) . . ?
C87 C86 C93 135.0(4) . . ?
C87 C86 Sc2 71.9(2) . . ?
C93 C86 Sc2 72.7(2) . . ?
C88 C87 C86 134.6(4) . . ?
C88 C87 Sc2 74.7(2) . . ?
C86 C87 Sc2 74.4(2) . . ?
C89 C88 C87 134.6(4) . . ?
C89 C88 Sc2 77.0(2) . . ?
C87 C88 Sc2 72.0(2) . . ?
C88 C89 C90 135.7(4) . . ?
C88 C89 Sc2 70.6(2) . . ?
C90 C89 Sc2 73.66(19) . . ?
C91 C90 C89 135.9(3) . . ?
C91 C90 Sc2 70.38(19) . . ?
C89 C90 Sc2 74.0(2) . . ?
C90 C91 C92 133.8(3) . . ?
C90 C91 Sc2 76.8(2) . . ?
C92 C91 Sc2 71.4(2) . . ?
C91 C92 C93 134.4(3) . . ?
C91 C92 Sc2 74.7(2) . . ?
C93 C92 Sc2 74.5(2) . . ?
C92 C93 C86 134.6(4) . . ?
C92 C93 Sc2 71.4(2) . . ?
C86 C93 Sc2 73.3(2) . . ?
C101 O3 C104 104.7(3) . . ?
C111 O4 C114 105.1(3) . . ?
O3 C101 C102 105.1(3) . . ?
C101 C102 C103 104.5(3) . . ?
C104 C103 C102 103.7(3) . . ?
O3 C104 C103 106.4(3) . . ?
O4 C111 C112 106.6(4) . . ?
C111 C112 C113 104.6(4) . . ?
C114 C113 C112 103.6(4) . . ?
O4 C114 C113 106.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N1 1.982(2) . ?
Sc1 O1 2.241(2) . ?
Sc1 C43 2.377(3) . ?
Sc1 C38 2.405(3) . ?
Sc1 C42 2.413(3) . ?
Sc1 C36 2.428(3) . ?
Sc1 C39 2.429(3) . ?
Sc1 C37 2.432(3) . ?
Sc1 C41 2.504(3) . ?
Sc1 C40 2.507(3) . ?
O1 C28 1.442(4) . ?
O1 C31 1.443(3) . ?
N1 C1 1.254(4) . ?
N2 C2 1.386(4) . ?
N2 C1 1.416(3) . ?
N2 C4 1.431(4) . ?
N3 C3 1.386(4) . ?
N3 C1 1.408(4) . ?
N3 C16 1.434(3) . ?
C2 C3 1.344(4) . ?
C4 C9 1.396(4) . ?
C4 C5 1.399(4) . ?
C5 C6 1.405(4) . ?
C5 C13 1.517(4) . ?
C6 C7 1.378(5) . ?
C7 C8 1.381(5) . ?
C8 C9 1.395(4) . ?
C9 C10 1.518(4) . ?
C10 C11 1.513(5) . ?
C10 C12 1.515(5) . ?
C13 C15 1.522(4) . ?
C13 C14 1.524(4) . ?
C16 C21 1.396(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.401(4) . ?
C17 C25 1.525(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.379(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.527(4) . ?
C22 C24 1.521(5) . ?
C22 C23 1.524(5) . ?
C25 C26 1.521(5) . ?
C25 C27 1.522(5) . ?
C28 C29 1.488(4) . ?
C29 C30 1.512(5) . ?
C30 C31 1.511(4) . ?
C36 C43 1.399(6) . ?
C36 C37 1.406(6) . ?
C37 C38 1.402(6) . ?
C38 C39 1.392(5) . ?
C39 C40 1.386(5) . ?
C40 C41 1.388(5) . ?
C41 C42 1.394(5) . ?
C42 C43 1.400(5) . ?
Sc2 N4 1.965(2) . ?
Sc2 O2 2.271(2) . ?
Sc2 C92 2.380(3) . ?
Sc2 C87 2.394(3) . ?
Sc2 C93 2.419(4) . ?
Sc2 C91 2.422(3) . ?
Sc2 C86 2.427(4) . ?
Sc2 C88 2.427(3) . ?
Sc2 C90 2.503(3) . ?
Sc2 C89 2.507(3) . ?
O2 C81 1.453(4) . ?
O2 C78 1.456(4) . ?
N4 C51 1.263(4) . ?
N5 C52 1.383(4) . ?
N5 C51 1.408(4) . ?
N5 C54 1.436(4) . ?
N6 C53 1.392(4) . ?
N6 C51 1.409(3) . ?
N6 C66 1.430(4) . ?
C52 C53 1.337(4) . ?
C54 C59 1.393(4) . ?
C54 C55 1.402(4) . ?
C55 C56 1.381(4) . ?
C55 C63 1.528(5) . ?
C56 C57 1.384(5) . ?
C57 C58 1.383(5) . ?
C58 C59 1.393(4) . ?
C59 C60 1.515(4) . ?
C60 C61 1.514(5) . ?
C60 C62 1.526(5) . ?
C63 C65 1.374(8) . ?
C63 C64 1.458(6) . ?
C63 C64' 1.464(12) . ?
C63 C65' 1.483(9) . ?
C66 C71 1.396(4) . ?
C66 C67 1.400(4) . ?
C67 C68 1.392(4) . ?
C67 C75 1.521(4) . ?
C68 C69 1.381(5) . ?
C69 C70 1.386(5) . ?
C70 C71 1.400(4) . ?
C71 C72 1.517(4) . ?
C72 C74 1.523(5) . ?
C72 C73 1.536(4) . ?
C75 C76 1.518(5) . ?
C75 C77 1.532(5) . ?
C78 C79 1.527(5) . ?
C79 C80 1.516(5) . ?
C80 C81 1.515(5) . ?
C86 C87 1.398(6) . ?
C86 C93 1.420(6) . ?
C87 C88 1.384(6) . ?
C88 C89 1.379(5) . ?
C89 C90 1.395(5) . ?
C90 C91 1.394(5) . ?
C91 C92 1.399(5) . ?
C92 C93 1.408(6) . ?
O3 C101 1.416(4) . ?
O3 C104 1.431(5) . ?
O4 C111 1.422(5) . ?
O4 C114 1.428(5) . ?
C101 C102 1.509(6) . ?
C102 C103 1.517(6) . ?
C103 C104 1.504(5) . ?
C111 C112 1.464(6) . ?
C112 C113 1.534(6) . ?
C113 C114 1.508(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Sc1 O1 C28 -136.8(3) . . . . ?
C43 Sc1 O1 C28 -19.1(3) . . . . ?
C38 Sc1 O1 C28 107.0(3) . . . . ?
C42 Sc1 O1 C28 0.7(3) . . . . ?
C36 Sc1 O1 C28 -23.2(4) . . . . ?
C39 Sc1 O1 C28 90.0(3) . . . . ?
C37 Sc1 O1 C28 104.6(4) . . . . ?
C41 Sc1 O1 C28 30.1(3) . . . . ?
C40 Sc1 O1 C28 62.5(3) . . . . ?
N1 Sc1 O1 C31 62.9(2) . . . . ?
C43 Sc1 O1 C31 -179.5(2) . . . . ?
C38 Sc1 O1 C31 -53.3(2) . . . . ?
C42 Sc1 O1 C31 -159.7(2) . . . . ?
C36 Sc1 O1 C31 176.5(3) . . . . ?
C39 Sc1 O1 C31 -70.4(2) . . . . ?
C37 Sc1 O1 C31 -55.8(5) . . . . ?
C41 Sc1 O1 C31 -130.3(2) . . . . ?
C40 Sc1 O1 C31 -97.9(2) . . . . ?
O1 Sc1 N1 C1 141.5(9) . . . . ?
C43 Sc1 N1 C1 14.4(9) . . . . ?
C38 Sc1 N1 C1 -85.8(9) . . . . ?
C42 Sc1 N1 C1 45.7(10) . . . . ?
C36 Sc1 N1 C1 -18.5(9) . . . . ?
C39 Sc1 N1 C1 -116.7(9) . . . . ?
C37 Sc1 N1 C1 -52.7(9) . . . . ?
C41 Sc1 N1 C1 93.2(10) . . . . ?
C40 Sc1 N1 C1 -156.1(8) . . . . ?
Sc1 N1 C1 N3 -9.0(11) . . . . ?
Sc1 N1 C1 N2 170.7(7) . . . . ?
C3 N3 C1 N1 179.1(3) . . . . ?
C16 N3 C1 N1 -0.8(4) . . . . ?
C3 N3 C1 N2 -0.5(3) . . . . ?
C16 N3 C1 N2 179.5(2) . . . . ?
C2 N2 C1 N1 -179.5(3) . . . . ?
C4 N2 C1 N1 7.4(4) . . . . ?
C2 N2 C1 N3 0.2(3) . . . . ?
C4 N2 C1 N3 -172.9(2) . . . . ?
C1 N2 C2 C3 0.2(3) . . . . ?
C4 N2 C2 C3 173.0(3) . . . . ?
N2 C2 C3 N3 -0.5(3) . . . . ?
C1 N3 C3 C2 0.7(3) . . . . ?
C16 N3 C3 C2 -179.4(3) . . . . ?
C2 N2 C4 C9 111.3(3) . . . . ?
C1 N2 C4 C9 -76.7(3) . . . . ?
C2 N2 C4 C5 -70.0(4) . . . . ?
C1 N2 C4 C5 102.0(3) . . . . ?
C9 C4 C5 C6 -1.7(4) . . . . ?
N2 C4 C5 C6 179.7(3) . . . . ?
C9 C4 C5 C13 174.8(3) . . . . ?
N2 C4 C5 C13 -3.8(4) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C13 C5 C6 C7 -175.1(3) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C8 C9 C4 0.5(5) . . . . ?
C7 C8 C9 C10 -177.5(3) . . . . ?
C5 C4 C9 C8 0.8(4) . . . . ?
N2 C4 C9 C8 179.4(3) . . . . ?
C5 C4 C9 C10 178.7(3) . . . . ?
N2 C4 C9 C10 -2.7(4) . . . . ?
C8 C9 C10 C11 -48.6(4) . . . . ?
C4 C9 C10 C11 133.6(3) . . . . ?
C8 C9 C10 C12 75.4(4) . . . . ?
C4 C9 C10 C12 -102.5(4) . . . . ?
C4 C5 C13 C15 -97.8(4) . . . . ?
C6 C5 C13 C15 78.6(4) . . . . ?
C4 C5 C13 C14 138.1(3) . . . . ?
C6 C5 C13 C14 -45.6(4) . . . . ?
C3 N3 C16 C21 106.6(3) . . . . ?
C1 N3 C16 C21 -73.4(3) . . . . ?
C3 N3 C16 C17 -73.7(4) . . . . ?
C1 N3 C16 C17 106.3(3) . . . . ?
C21 C16 C17 C18 -0.6(4) . . . . ?
N3 C16 C17 C18 179.7(3) . . . . ?
C21 C16 C17 C25 179.1(3) . . . . ?
N3 C16 C17 C25 -0.6(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C25 C17 C18 C19 -179.6(3) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
C19 C20 C21 C22 -177.1(3) . . . . ?
C17 C16 C21 C20 0.3(4) . . . . ?
N3 C16 C21 C20 -180.0(3) . . . . ?
C17 C16 C21 C22 177.8(3) . . . . ?
N3 C16 C21 C22 -2.5(4) . . . . ?
C20 C21 C22 C24 94.2(4) . . . . ?
C16 C21 C22 C24 -83.1(4) . . . . ?
C20 C21 C22 C23 -31.1(4) . . . . ?
C16 C21 C22 C23 151.6(3) . . . . ?
C16 C17 C25 C26 -131.9(3) . . . . ?
C18 C17 C25 C26 47.8(4) . . . . ?
C16 C17 C25 C27 105.0(3) . . . . ?
C18 C17 C25 C27 -75.3(4) . . . . ?
C31 O1 C28 C29 -27.4(4) . . . . ?
Sc1 O1 C28 C29 170.9(2) . . . . ?
O1 C28 C29 C30 34.1(4) . . . . ?
C28 C29 C30 C31 -28.1(4) . . . . ?
C28 O1 C31 C30 9.2(3) . . . . ?
Sc1 O1 C31 C30 173.8(2) . . . . ?
C29 C30 C31 O1 12.2(4) . . . . ?
N1 Sc1 C36 C43 117.2(2) . . . . ?
O1 Sc1 C36 C43 6.0(4) . . . . ?
C38 Sc1 C36 C43 -134.0(2) . . . . ?
C42 Sc1 C36 C43 -20.41(19) . . . . ?
C39 Sc1 C36 C43 -109.2(2) . . . . ?
C37 Sc1 C36 C43 -150.9(3) . . . . ?
C41 Sc1 C36 C43 -46.5(2) . . . . ?
C40 Sc1 C36 C43 -77.3(2) . . . . ?
N1 Sc1 C36 C37 -92.0(2) . . . . ?
O1 Sc1 C36 C37 156.9(3) . . . . ?
C43 Sc1 C36 C37 150.9(3) . . . . ?
C38 Sc1 C36 C37 16.8(2) . . . . ?
C42 Sc1 C36 C37 130.5(2) . . . . ?
C39 Sc1 C36 C37 41.6(2) . . . . ?
C41 Sc1 C36 C37 104.4(2) . . . . ?
C40 Sc1 C36 C37 73.6(2) . . . . ?
C43 C36 C37 C38 0.2(7) . . . . ?
Sc1 C36 C37 C38 -39.9(4) . . . . ?
C43 C36 C37 Sc1 40.1(4) . . . . ?
N1 Sc1 C37 C38 -113.7(2) . . . . ?
O1 Sc1 C37 C38 3.4(5) . . . . ?
C43 Sc1 C37 C38 134.4(2) . . . . ?
C42 Sc1 C37 C38 108.4(2) . . . . ?
C36 Sc1 C37 C38 151.8(3) . . . . ?
C39 Sc1 C37 C38 19.4(2) . . . . ?
C41 Sc1 C37 C38 76.1(2) . . . . ?
C40 Sc1 C37 C38 45.2(2) . . . . ?
N1 Sc1 C37 C36 94.6(2) . . . . ?
O1 Sc1 C37 C36 -148.4(3) . . . . ?
C43 Sc1 C37 C36 -17.4(2) . . . . ?
C38 Sc1 C37 C36 -151.8(3) . . . . ?
C42 Sc1 C37 C36 -43.4(2) . . . . ?
C39 Sc1 C37 C36 -132.4(2) . . . . ?
C41 Sc1 C37 C36 -75.7(2) . . . . ?
C40 Sc1 C37 C36 -106.6(2) . . . . ?
C36 C37 C38 C39 -7.1(7) . . . . ?
Sc1 C37 C38 C39 -47.2(4) . . . . ?
C36 C37 C38 Sc1 40.1(4) . . . . ?
N1 Sc1 C38 C39 -137.0(2) . . . . ?
O1 Sc1 C38 C39 -31.5(3) . . . . ?
C43 Sc1 C38 C39 106.9(2) . . . . ?
C42 Sc1 C38 C39 73.8(2) . . . . ?
C36 Sc1 C38 C39 130.5(2) . . . . ?
C37 Sc1 C38 C39 147.3(3) . . . . ?
C41 Sc1 C38 C39 43.3(2) . . . . ?
C40 Sc1 C38 C39 19.96(19) . . . . ?
N1 Sc1 C38 C37 75.7(2) . . . . ?
O1 Sc1 C38 C37 -178.79(18) . . . . ?
C43 Sc1 C38 C37 -40.4(2) . . . . ?
C42 Sc1 C38 C37 -73.5(2) . . . . ?
C36 Sc1 C38 C37 -16.8(2) . . . . ?
C39 Sc1 C38 C37 -147.3(3) . . . . ?
C41 Sc1 C38 C37 -104.0(2) . . . . ?
C40 Sc1 C38 C37 -127.3(2) . . . . ?
C37 C38 C39 C40 -2.8(7) . . . . ?
Sc1 C38 C39 C40 -50.0(4) . . . . ?
C37 C38 C39 Sc1 47.2(4) . . . . ?
N1 Sc1 C39 C40 -154.22(18) . . . . ?
O1 Sc1 C39 C40 -58.2(2) . . . . ?
C43 Sc1 C39 C40 69.9(2) . . . . ?
C38 Sc1 C39 C40 145.7(3) . . . . ?
C42 Sc1 C39 C40 37.6(2) . . . . ?
C36 Sc1 C39 C40 102.1(2) . . . . ?
C37 Sc1 C39 C40 126.2(2) . . . . ?
C41 Sc1 C39 C40 16.04(18) . . . . ?
N1 Sc1 C39 C38 60.1(3) . . . . ?
O1 Sc1 C39 C38 156.1(2) . . . . ?
C43 Sc1 C39 C38 -75.8(2) . . . . ?
C42 Sc1 C39 C38 -108.1(2) . . . . ?
C36 Sc1 C39 C38 -43.6(2) . . . . ?
C37 Sc1 C39 C38 -19.5(2) . . . . ?
C41 Sc1 C39 C38 -129.7(2) . . . . ?
C40 Sc1 C39 C38 -145.7(3) . . . . ?
C38 C39 C40 C41 9.5(7) . . . . ?
Sc1 C39 C40 C41 -39.0(4) . . . . ?
C38 C39 C40 Sc1 48.5(4) . . . . ?
N1 Sc1 C40 C39 59.4(4) . . . . ?
O1 Sc1 C40 C39 122.6(2) . . . . ?
C43 Sc1 C40 C39 -111.9(2) . . . . ?
C38 Sc1 C40 C39 -20.5(2) . . . . ?
C42 Sc1 C40 C39 -136.9(2) . . . . ?
C36 Sc1 C40 C39 -79.0(2) . . . . ?
C37 Sc1 C40 C39 -46.7(2) . . . . ?
C41 Sc1 C40 C39 -152.5(3) . . . . ?
N1 Sc1 C40 C41 -148.1(3) . . . . ?
O1 Sc1 C40 C41 -84.84(19) . . . . ?
C43 Sc1 C40 C41 40.7(2) . . . . ?
C38 Sc1 C40 C41 132.1(2) . . . . ?
C42 Sc1 C40 C41 15.66(19) . . . . ?
C36 Sc1 C40 C41 73.6(2) . . . . ?
C39 Sc1 C40 C41 152.5(3) . . . . ?
C37 Sc1 C40 C41 105.8(2) . . . . ?
C39 C40 C41 C42 1.5(7) . . . . ?
Sc1 C40 C41 C42 -36.6(4) . . . . ?
C39 C40 C41 Sc1 38.2(4) . . . . ?
N1 Sc1 C41 C40 139.5(3) . . . . ?
O1 Sc1 C41 C40 90.51(19) . . . . ?
C43 Sc1 C41 C40 -133.4(2) . . . . ?
C38 Sc1 C41 C40 -41.4(2) . . . . ?
C42 Sc1 C41 C40 -153.7(3) . . . . ?
C36 Sc1 C41 C40 -106.6(2) . . . . ?
C39 Sc1 C41 C40 -16.22(19) . . . . ?
C37 Sc1 C41 C40 -74.1(2) . . . . ?
N1 Sc1 C41 C42 -66.8(4) . . . . ?
O1 Sc1 C41 C42 -115.8(2) . . . . ?
C43 Sc1 C41 C42 20.22(19) . . . . ?
C38 Sc1 C41 C42 112.2(2) . . . . ?
C36 Sc1 C41 C42 47.0(2) . . . . ?
C39 Sc1 C41 C42 137.4(2) . . . . ?
C37 Sc1 C41 C42 79.6(2) . . . . ?
C40 Sc1 C41 C42 153.7(3) . . . . ?
C40 C41 C42 C43 -9.8(6) . . . . ?
Sc1 C41 C42 C43 -47.4(4) . . . . ?
C40 C41 C42 Sc1 37.6(4) . . . . ?
N1 Sc1 C42 C41 155.83(18) . . . . ?
O1 Sc1 C42 C41 63.42(19) . . . . ?
C43 Sc1 C42 C41 -146.4(3) . . . . ?
C38 Sc1 C42 C41 -68.9(2) . . . . ?
C36 Sc1 C42 C41 -126.0(2) . . . . ?
C39 Sc1 C42 C41 -37.0(2) . . . . ?
C37 Sc1 C42 C41 -101.1(2) . . . . ?
C40 Sc1 C42 C41 -15.36(18) . . . . ?
N1 Sc1 C42 C43 -57.8(3) . . . . ?
O1 Sc1 C42 C43 -150.22(19) . . . . ?
C38 Sc1 C42 C43 77.4(2) . . . . ?
C36 Sc1 C42 C43 20.3(2) . . . . ?
C39 Sc1 C42 C43 109.4(2) . . . . ?
C37 Sc1 C42 C43 45.3(2) . . . . ?
C41 Sc1 C42 C43 146.4(3) . . . . ?
C40 Sc1 C42 C43 131.0(2) . . . . ?
C37 C36 C43 C42 8.7(7) . . . . ?
Sc1 C36 C43 C42 49.4(4) . . . . ?
C37 C36 C43 Sc1 -40.7(4) . . . . ?
C41 C42 C43 C36 -0.5(7) . . . . ?
Sc1 C42 C43 C36 -49.6(4) . . . . ?
C41 C42 C43 Sc1 49.1(4) . . . . ?
N1 Sc1 C43 C36 -73.1(2) . . . . ?
O1 Sc1 C43 C36 -177.31(19) . . . . ?
C38 Sc1 C43 C36 40.7(2) . . . . ?
C42 Sc1 C43 C36 145.8(3) . . . . ?
C39 Sc1 C43 C36 73.0(2) . . . . ?
C37 Sc1 C43 C36 17.3(2) . . . . ?
C41 Sc1 C43 C36 126.2(2) . . . . ?
C40 Sc1 C43 C36 103.4(2) . . . . ?
N1 Sc1 C43 C42 141.14(19) . . . . ?
O1 Sc1 C43 C42 36.9(2) . . . . ?
C38 Sc1 C43 C42 -105.1(2) . . . . ?
C36 Sc1 C43 C42 -145.8(3) . . . . ?
C39 Sc1 C43 C42 -72.8(2) . . . . ?
C37 Sc1 C43 C42 -128.4(2) . . . . ?
C41 Sc1 C43 C42 -19.60(18) . . . . ?
C40 Sc1 C43 C42 -42.4(2) . . . . ?
N4 Sc2 O2 C81 -143.6(3) . . . . ?
C92 Sc2 O2 C81 102.9(3) . . . . ?
C87 Sc2 O2 C81 -23.0(3) . . . . ?
C93 Sc2 O2 C81 107.0(4) . . . . ?
C91 Sc2 O2 C81 83.3(3) . . . . ?
C86 Sc2 O2 C81 -18.6(5) . . . . ?
C88 Sc2 O2 C81 -6.0(3) . . . . ?
C90 Sc2 O2 C81 53.6(3) . . . . ?
C89 Sc2 O2 C81 21.1(3) . . . . ?
N4 Sc2 O2 C78 67.8(2) . . . . ?
C92 Sc2 O2 C78 -45.8(2) . . . . ?
C87 Sc2 O2 C78 -171.7(2) . . . . ?
C93 Sc2 O2 C78 -41.7(4) . . . . ?
C91 Sc2 O2 C78 -65.3(2) . . . . ?
C86 Sc2 O2 C78 -167.2(4) . . . . ?
C88 Sc2 O2 C78 -154.7(2) . . . . ?
C90 Sc2 O2 C78 -95.0(2) . . . . ?
C89 Sc2 O2 C78 -127.6(2) . . . . ?
O2 Sc2 N4 C51 149.4(11) . . . . ?
C92 Sc2 N4 C51 -86.2(11) . . . . ?
C87 Sc2 N4 C51 15.4(11) . . . . ?
C93 Sc2 N4 C51 -52.4(11) . . . . ?
C91 Sc2 N4 C51 -117.5(10) . . . . ?
C86 Sc2 N4 C51 -17.6(11) . . . . ?
C88 Sc2 N4 C51 46.9(11) . . . . ?
C90 Sc2 N4 C51 -158.2(10) . . . . ?
C89 Sc2 N4 C51 93.8(11) . . . . ?
Sc2 N4 C51 N5 -21.5(13) . . . . ?
Sc2 N4 C51 N6 158.2(9) . . . . ?
C52 N5 C51 N4 -178.3(3) . . . . ?
C54 N5 C51 N4 -1.7(5) . . . . ?
C52 N5 C51 N6 1.9(3) . . . . ?
C54 N5 C51 N6 178.5(2) . . . . ?
C53 N6 C51 N4 178.4(3) . . . . ?
C66 N6 C51 N4 7.3(5) . . . . ?
C53 N6 C51 N5 -1.8(3) . . . . ?
C66 N6 C51 N5 -172.9(2) . . . . ?
C51 N5 C52 C53 -1.3(3) . . . . ?
C54 N5 C52 C53 -177.7(3) . . . . ?
N5 C52 C53 N6 0.1(3) . . . . ?
C51 N6 C53 C52 1.2(3) . . . . ?
C66 N6 C53 C52 172.0(3) . . . . ?
C52 N5 C54 C59 101.3(4) . . . . ?
C51 N5 C54 C59 -74.7(4) . . . . ?
C52 N5 C54 C55 -80.0(4) . . . . ?
C51 N5 C54 C55 104.0(3) . . . . ?
C59 C54 C55 C56 1.6(5) . . . . ?
N5 C54 C55 C56 -177.1(3) . . . . ?
C59 C54 C55 C63 -177.8(3) . . . . ?
N5 C54 C55 C63 3.5(5) . . . . ?
C54 C55 C56 C57 -0.3(5) . . . . ?
C63 C55 C56 C57 179.1(3) . . . . ?
C55 C56 C57 C58 -1.2(5) . . . . ?
C56 C57 C58 C59 1.4(5) . . . . ?
C57 C58 C59 C54 -0.1(5) . . . . ?
C57 C58 C59 C60 -179.4(3) . . . . ?
C55 C54 C59 C58 -1.4(5) . . . . ?
N5 C54 C59 C58 177.3(3) . . . . ?
C55 C54 C59 C60 177.9(3) . . . . ?
N5 C54 C59 C60 -3.5(4) . . . . ?
C58 C59 C60 C61 -60.1(4) . . . . ?
C54 C59 C60 C61 120.7(3) . . . . ?
C58 C59 C60 C62 62.6(4) . . . . ?
C54 C59 C60 C62 -116.7(4) . . . . ?
C56 C55 C63 C65 64.4(11) . . . . ?
C54 C55 C63 C65 -116.2(11) . . . . ?
C56 C55 C63 C64 -83.7(5) . . . . ?
C54 C55 C63 C64 95.6(5) . . . . ?
C56 C55 C63 C64' -46.6(11) . . . . ?
C54 C55 C63 C64' 132.8(11) . . . . ?
C56 C55 C63 C65' 128.5(6) . . . . ?
C54 C55 C63 C65' -52.1(7) . . . . ?
C53 N6 C66 C71 -68.7(4) . . . . ?
C51 N6 C66 C71 101.1(3) . . . . ?
C53 N6 C66 C67 113.8(3) . . . . ?
C51 N6 C66 C67 -76.5(3) . . . . ?
C71 C66 C67 C68 1.6(4) . . . . ?
N6 C66 C67 C68 179.0(3) . . . . ?
C71 C66 C67 C75 179.9(3) . . . . ?
N6 C66 C67 C75 -2.7(4) . . . . ?
C66 C67 C68 C69 -0.2(5) . . . . ?
C75 C67 C68 C69 -178.5(3) . . . . ?
C67 C68 C69 C70 -0.4(5) . . . . ?
C68 C69 C70 C71 -0.3(5) . . . . ?
C67 C66 C71 C70 -2.3(4) . . . . ?
N6 C66 C71 C70 -179.7(3) . . . . ?
C67 C66 C71 C72 173.6(3) . . . . ?
N6 C66 C71 C72 -3.8(4) . . . . ?
C69 C70 C71 C66 1.6(4) . . . . ?
C69 C70 C71 C72 -174.3(3) . . . . ?
C66 C71 C72 C74 144.2(3) . . . . ?
C70 C71 C72 C74 -40.0(4) . . . . ?
C66 C71 C72 C73 -91.3(4) . . . . ?
C70 C71 C72 C73 84.4(4) . . . . ?
C68 C67 C75 C76 -23.6(4) . . . . ?
C66 C67 C75 C76 158.2(3) . . . . ?
C68 C67 C75 C77 101.1(4) . . . . ?
C66 C67 C75 C77 -77.1(4) . . . . ?
C81 O2 C78 C79 19.9(3) . . . . ?
Sc2 O2 C78 C79 175.6(2) . . . . ?
O2 C78 C79 C80 4.3(4) . . . . ?
C78 C79 C80 C81 -25.3(4) . . . . ?
C78 O2 C81 C80 -36.2(4) . . . . ?
Sc2 O2 C81 C80 173.0(2) . . . . ?
C79 C80 C81 O2 37.7(4) . . . . ?
N4 Sc2 C86 C87 117.1(2) . . . . ?
O2 Sc2 C86 C87 -6.1(5) . . . . ?
C92 Sc2 C86 C87 -134.6(3) . . . . ?
C93 Sc2 C86 C87 -151.9(3) . . . . ?
C91 Sc2 C86 C87 -108.8(2) . . . . ?
C88 Sc2 C86 C87 -19.9(2) . . . . ?
C90 Sc2 C86 C87 -76.5(2) . . . . ?
C89 Sc2 C86 C87 -45.5(2) . . . . ?
N4 Sc2 C86 C93 -91.0(2) . . . . ?
O2 Sc2 C86 C93 145.8(4) . . . . ?
C92 Sc2 C86 C93 17.3(2) . . . . ?
C87 Sc2 C86 C93 151.9(3) . . . . ?
C91 Sc2 C86 C93 43.1(2) . . . . ?
C88 Sc2 C86 C93 132.0(2) . . . . ?
C90 Sc2 C86 C93 75.4(2) . . . . ?
C89 Sc2 C86 C93 106.3(2) . . . . ?
C93 C86 C87 C88 9.2(7) . . . . ?
Sc2 C86 C87 C88 48.7(4) . . . . ?
C93 C86 C87 Sc2 -39.5(4) . . . . ?
N4 Sc2 C87 C88 139.9(2) . . . . ?
O2 Sc2 C87 C88 31.6(3) . . . . ?
C92 Sc2 C87 C88 -105.8(2) . . . . ?
C93 Sc2 C87 C88 -129.4(3) . . . . ?
C91 Sc2 C87 C88 -72.8(2) . . . . ?
C86 Sc2 C87 C88 -146.3(3) . . . . ?
C90 Sc2 C87 C88 -42.5(2) . . . . ?
C89 Sc2 C87 C88 -19.5(2) . . . . ?
N4 Sc2 C87 C86 -73.8(2) . . . . ?
O2 Sc2 C87 C86 177.86(19) . . . . ?
C92 Sc2 C87 C86 40.5(2) . . . . ?
C93 Sc2 C87 C86 16.9(2) . . . . ?
C91 Sc2 C87 C86 73.5(2) . . . . ?
C88 Sc2 C87 C86 146.3(3) . . . . ?
C90 Sc2 C87 C86 103.8(2) . . . . ?
C89 Sc2 C87 C86 126.8(3) . . . . ?
C86 C87 C88 C89 0.6(7) . . . . ?
Sc2 C87 C88 C89 49.2(4) . . . . ?
C86 C87 C88 Sc2 -48.6(4) . . . . ?
N4 Sc2 C88 C89 154.2(2) . . . . ?
O2 Sc2 C88 C89 57.4(2) . . . . ?
C92 Sc2 C88 C89 -69.3(2) . . . . ?
C87 Sc2 C88 C89 -146.4(4) . . . . ?
C93 Sc2 C88 C89 -101.7(2) . . . . ?
C91 Sc2 C88 C89 -37.1(2) . . . . ?
C86 Sc2 C88 C89 -126.3(3) . . . . ?
C90 Sc2 C88 C89 -15.7(2) . . . . ?
N4 Sc2 C88 C87 -59.4(3) . . . . ?
O2 Sc2 C88 C87 -156.2(2) . . . . ?
C92 Sc2 C88 C87 77.1(2) . . . . ?
C93 Sc2 C88 C87 44.7(2) . . . . ?
C91 Sc2 C88 C87 109.4(2) . . . . ?
C86 Sc2 C88 C87 20.1(2) . . . . ?
C90 Sc2 C88 C87 130.7(3) . . . . ?
C89 Sc2 C88 C87 146.4(4) . . . . ?
C87 C88 C89 C90 -9.5(7) . . . . ?
Sc2 C88 C89 C90 38.1(4) . . . . ?
C87 C88 C89 Sc2 -47.7(4) . . . . ?
N4 Sc2 C89 C88 -67.6(4) . . . . ?
O2 Sc2 C89 C88 -123.6(2) . . . . ?
C92 Sc2 C89 C88 112.4(2) . . . . ?
C87 Sc2 C89 C88 20.0(2) . . . . ?
C93 Sc2 C89 C88 79.2(3) . . . . ?
C91 Sc2 C89 C88 137.6(3) . . . . ?
C86 Sc2 C89 C88 46.5(2) . . . . ?
C90 Sc2 C89 C88 153.3(4) . . . . ?
N4 Sc2 C89 C90 139.1(3) . . . . ?
O2 Sc2 C89 C90 83.1(2) . . . . ?
C92 Sc2 C89 C90 -40.9(2) . . . . ?
C87 Sc2 C89 C90 -133.3(3) . . . . ?
C93 Sc2 C89 C90 -74.1(2) . . . . ?
C91 Sc2 C89 C90 -15.7(2) . . . . ?
C86 Sc2 C89 C90 -106.8(2) . . . . ?
C88 Sc2 C89 C90 -153.3(3) . . . . ?
C88 C89 C90 C91 -0.2(7) . . . . ?
Sc2 C89 C90 C91 37.1(4) . . . . ?
C88 C89 C90 Sc2 -37.4(4) . . . . ?
N4 Sc2 C90 C91 61.1(4) . . . . ?
O2 Sc2 C90 C91 114.4(2) . . . . ?
C92 Sc2 C90 C91 -20.43(19) . . . . ?
C87 Sc2 C90 C91 -113.1(2) . . . . ?
C93 Sc2 C90 C91 -47.4(2) . . . . ?
C86 Sc2 C90 C91 -80.4(2) . . . . ?
C88 Sc2 C90 C91 -137.8(2) . . . . ?
C89 Sc2 C90 C91 -153.5(3) . . . . ?
N4 Sc2 C90 C89 -145.4(3) . . . . ?
O2 Sc2 C90 C89 -92.1(2) . . . . ?
C92 Sc2 C90 C89 133.1(2) . . . . ?
C87 Sc2 C90 C89 40.4(2) . . . . ?
C93 Sc2 C90 C89 106.1(2) . . . . ?
C91 Sc2 C90 C89 153.5(3) . . . . ?
C86 Sc2 C90 C89 73.1(2) . . . . ?
C88 Sc2 C90 C89 15.7(2) . . . . ?
C89 C90 C91 C92 9.3(7) . . . . ?
Sc2 C90 C91 C92 47.3(4) . . . . ?
C89 C90 C91 Sc2 -38.0(4) . . . . ?
N4 Sc2 C91 C90 -153.77(19) . . . . ?
O2 Sc2 C91 C90 -64.3(2) . . . . ?
C92 Sc2 C91 C90 145.9(3) . . . . ?
C87 Sc2 C91 C90 68.4(2) . . . . ?
C93 Sc2 C91 C90 125.6(2) . . . . ?
C86 Sc2 C91 C90 100.6(2) . . . . ?
C88 Sc2 C91 C90 36.7(2) . . . . ?
C89 Sc2 C91 C90 15.51(19) . . . . ?
N4 Sc2 C91 C92 60.3(2) . . . . ?
O2 Sc2 C91 C92 149.78(19) . . . . ?
C87 Sc2 C91 C92 -77.5(2) . . . . ?
C93 Sc2 C91 C92 -20.3(2) . . . . ?
C86 Sc2 C91 C92 -45.4(2) . . . . ?
C88 Sc2 C91 C92 -109.2(2) . . . . ?
C90 Sc2 C91 C92 -145.9(3) . . . . ?
C89 Sc2 C91 C92 -130.4(2) . . . . ?
C90 C91 C92 C93 -0.1(7) . . . . ?
Sc2 C91 C92 C93 49.0(4) . . . . ?
C90 C91 C92 Sc2 -49.0(4) . . . . ?
N4 Sc2 C92 C91 -137.12(19) . . . . ?
O2 Sc2 C92 C91 -36.8(2) . . . . ?
C87 Sc2 C92 C91 105.4(2) . . . . ?
C93 Sc2 C92 C91 146.0(3) . . . . ?
C86 Sc2 C92 C91 128.7(2) . . . . ?
C88 Sc2 C92 C91 73.0(2) . . . . ?
C90 Sc2 C92 C91 19.85(19) . . . . ?
C89 Sc2 C92 C91 42.9(2) . . . . ?
N4 Sc2 C92 C93 76.9(2) . . . . ?
O2 Sc2 C92 C93 177.16(18) . . . . ?
C87 Sc2 C92 C93 -40.6(2) . . . . ?
C91 Sc2 C92 C93 -146.0(3) . . . . ?
C86 Sc2 C92 C93 -17.3(2) . . . . ?
C88 Sc2 C92 C93 -73.0(2) . . . . ?
C90 Sc2 C92 C93 -126.2(2) . . . . ?
C89 Sc2 C92 C93 -103.1(2) . . . . ?
C91 C92 C93 C86 -8.4(7) . . . . ?
Sc2 C92 C93 C86 40.6(4) . . . . ?
C91 C92 C93 Sc2 -49.0(4) . . . . ?
C87 C86 C93 C92 -0.8(7) . . . . ?
Sc2 C86 C93 C92 -40.1(4) . . . . ?
C87 C86 C93 Sc2 39.3(4) . . . . ?
N4 Sc2 C93 C92 -112.8(2) . . . . ?
O2 Sc2 C93 C92 -6.1(4) . . . . ?
C87 Sc2 C93 C92 134.3(2) . . . . ?
C91 Sc2 C93 C92 20.17(19) . . . . ?
C86 Sc2 C93 C92 151.1(3) . . . . ?
C88 Sc2 C93 C92 109.2(2) . . . . ?
C90 Sc2 C93 C92 46.4(2) . . . . ?
C89 Sc2 C93 C92 77.4(2) . . . . ?
N4 Sc2 C93 C86 96.1(2) . . . . ?
O2 Sc2 C93 C86 -157.2(2) . . . . ?
C92 Sc2 C93 C86 -151.1(3) . . . . ?
C87 Sc2 C93 C86 -16.7(2) . . . . ?
C91 Sc2 C93 C86 -130.9(2) . . . . ?
C88 Sc2 C93 C86 -41.8(2) . . . . ?
C90 Sc2 C93 C86 -104.7(2) . . . . ?
C89 Sc2 C93 C86 -73.6(2) . . . . ?
C104 O3 C101 C102 -39.5(4) . . . . ?
O3 C101 C102 C103 26.2(4) . . . . ?
C101 C102 C103 C104 -3.6(4) . . . . ?
C101 O3 C104 C103 37.5(4) . . . . ?
C102 C103 C104 O3 -20.0(4) . . . . ?
C114 O4 C111 C112 37.9(5) . . . . ?
O4 C111 C112 C113 -26.5(5) . . . . ?
C111 C112 C113 C114 5.8(5) . . . . ?
C111 O4 C114 C113 -33.6(5) . . . . ?
C112 C113 C114 O4 16.5(5) . . . . ?
