#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:39:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178879 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/08/4110801.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_4110801
loop_
_publ_author_name
'Aaron J. Rossini'
'Robert W. Schurko'
_publ_section_title
;
 Experimental and Theoretical Studies of 45Sc NMR Interactions in Solids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10391
_journal_page_last               10402
_journal_paper_doi               10.1021/ja060477w
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C33 H57 O6 Sc'
_chemical_formula_weight         594.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.714(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.171(3)
_cell_length_b                   17.380(2)
_cell_length_c                   23.304(3)
_cell_measurement_reflns_used    6310
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.28
_cell_volume                     7536.1(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1380
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35436
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1104P)²+0.2156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2442
_reflns_number_gt                3785
_reflns_number_total             6646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060477wsi20060407_043921_ScTHMD3.cif
_cod_data_source_block           c2c8
_cod_original_cell_volume        7536.3(18)
_cod_database_code               4110801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C11 C -0.0507(2) 0.1335(3) 0.3436(2) 0.0284(12) Uani 1 1 d . A .
C12 C 0.0061(3) 0.1033(3) 0.3943(2) 0.0333(13) Uani 1 1 d . . .
H12 H 0.0025 0.1046 0.4338 0.040 Uiso 1 1 calc R . .
C13 C 0.0676(2) 0.0716(3) 0.3909(2) 0.0283(12) Uani 1 1 d . A .
C21 C -0.0510(2) -0.1051(3) 0.2661(2) 0.0283(12) Uani 1 1 d . A .
C22 C 0.0000 -0.1432(4) 0.2500 0.0307(17) Uani 1 2 d S . .
H22 H 0.0000 -0.1978 0.2500 0.037 Uiso 1 2 calc SR . .
C31 C -0.0558(3) 0.5724(3) 0.3538(2) 0.0308(12) Uani 1 1 d . . .
C32 C 0.0090(3) 0.6016(3) 0.3956(2) 0.0329(13) Uani 1 1 d . . .
H32 H 0.0170 0.6024 0.4385 0.039 Uiso 1 1 calc R . .
C33 C 0.0632(2) 0.6297(3) 0.3777(2) 0.0275(12) Uani 1 1 d . . .
C41 C -0.0536(3) 0.3925(3) 0.2015(2) 0.0268(12) Uani 1 1 d . . .
C42 C 0.0000 0.3537(4) 0.2500 0.0318(18) Uani 1 2 d S . .
H42 H 0.0000 0.2991 0.2500 0.038 Uiso 1 2 calc SR . .
C110 C -0.1142(3) 0.1714(4) 0.3519(3) 0.0437(15) Uani 1 1 d . . .
C11A C -0.1046(7) 0.2624(8) 0.3437(7) 0.072(2) Uani 0.519(7) 1 d P A 1
H11A H -0.0593 0.2799 0.3758 0.108 Uiso 0.519(7) 1 calc PR A 1
H11B H -0.1448 0.2903 0.3478 0.108 Uiso 0.519(7) 1 calc PR A 1
H11C H -0.1041 0.2722 0.3025 0.108 Uiso 0.519(7) 1 calc PR A 1
C11B C -0.1801(7) 0.1487(9) 0.3048(7) 0.072(2) Uani 0.519(7) 1 d P A 1
H11D H -0.2199 0.1744 0.3113 0.108 Uiso 0.519(7) 1 calc PR A 1
H11E H -0.1857 0.0928 0.3064 0.108 Uiso 0.519(7) 1 calc PR A 1
H11F H -0.1805 0.1632 0.2640 0.108 Uiso 0.519(7) 1 calc PR A 1
C11C C -0.1133(8) 0.1630(9) 0.4179(8) 0.072(2) Uani 0.519(7) 1 d P A 1
H11G H -0.0669 0.1806 0.4484 0.108 Uiso 0.519(7) 1 calc PR A 1
H11H H -0.1205 0.1088 0.4258 0.108 Uiso 0.519(7) 1 calc PR A 1
H11I H -0.1520 0.1941 0.4217 0.108 Uiso 0.519(7) 1 calc PR A 1
C11D C -0.1534(8) 0.2262(10) 0.2990(7) 0.072(2) Uani 0.481(7) 1 d P A 2
H11J H -0.1584 0.2025 0.2594 0.108 Uiso 0.481(7) 1 calc PR A 2
H11K H -0.1260 0.2741 0.3047 0.108 Uiso 0.481(7) 1 calc PR A 2
H11L H -0.2011 0.2374 0.2987 0.108 Uiso 0.481(7) 1 calc PR A 2
C11E C -0.1702(7) 0.0986(10) 0.3398(8) 0.072(2) Uani 0.481(7) 1 d P A 2
H11M H -0.1810 0.0775 0.2982 0.108 Uiso 0.481(7) 1 calc PR A 2
H11N H -0.2147 0.1164 0.3430 0.108 Uiso 0.481(7) 1 calc PR A 2
H11O H -0.1481 0.0586 0.3710 0.108 Uiso 0.481(7) 1 calc PR A 2
C11F C -0.1015(9) 0.2008(10) 0.4133(9) 0.072(2) Uani 0.481(7) 1 d P A 2
H11P H -0.1456 0.2244 0.4133 0.108 Uiso 0.481(7) 1 calc PR A 2
H11Q H -0.0632 0.2396 0.4247 0.108 Uiso 0.481(7) 1 calc PR A 2
H11R H -0.0869 0.1586 0.4434 0.108 Uiso 0.481(7) 1 calc PR A 2
C130 C 0.1285(3) 0.0409(3) 0.4488(2) 0.0384(14) Uani 1 1 d . . .
C13A C 0.1985(6) 0.0805(9) 0.4551(6) 0.066(2) Uani 0.619(19) 1 d PD B 3
H13A H 0.2378 0.0610 0.4920 0.099 Uiso 0.619(19) 1 calc PR B 3
H13B H 0.1937 0.1362 0.4591 0.099 Uiso 0.619(19) 1 calc PR B 3
H13C H 0.2087 0.0698 0.4180 0.099 Uiso 0.619(19) 1 calc PR B 3
C13B C 0.1337(8) -0.0446(7) 0.4391(6) 0.066(2) Uani 0.619(19) 1 d PD B 3
H13D H 0.1724 -0.0667 0.4753 0.099 Uiso 0.619(19) 1 calc PR B 3
H13E H 0.1441 -0.0532 0.4018 0.099 Uiso 0.619(19) 1 calc PR B 3
H13F H 0.0881 -0.0694 0.4338 0.099 Uiso 0.619(19) 1 calc PR B 3
C13C C 0.1161(7) 0.0527(9) 0.5095(6) 0.066(2) Uani 0.619(19) 1 d PD B 3
H13G H 0.1570 0.0317 0.5446 0.099 Uiso 0.619(19) 1 calc PR B 3
H13H H 0.0720 0.0261 0.5064 0.099 Uiso 0.619(19) 1 calc PR B 3
H13I H 0.1115 0.1078 0.5162 0.099 Uiso 0.619(19) 1 calc PR B 3
C13D C 0.1977(10) 0.0485(16) 0.4391(10) 0.066(2) Uani 0.381(19) 1 d PD B 4
H13J H 0.2375 0.0289 0.4758 0.099 Uiso 0.381(19) 1 calc PR B 4
H13K H 0.2062 0.1027 0.4328 0.099 Uiso 0.381(19) 1 calc PR B 4
H13L H 0.1945 0.0187 0.4024 0.099 Uiso 0.381(19) 1 calc PR B 4
C13E C 0.1082(12) -0.0434(11) 0.4538(9) 0.066(2) Uani 0.381(19) 1 d PD B 4
H13M H 0.1453 -0.0673 0.4901 0.099 Uiso 0.381(19) 1 calc PR B 4
H13N H 0.1045 -0.0712 0.4161 0.099 Uiso 0.381(19) 1 calc PR B 4
H13O H 0.0619 -0.0454 0.4583 0.099 Uiso 0.381(19) 1 calc PR B 4
C13F C 0.1350(12) 0.0806(14) 0.5101(9) 0.066(2) Uani 0.381(19) 1 d PD B 4
H13P H 0.1751 0.0580 0.5449 0.099 Uiso 0.381(19) 1 calc PR B 4
H13Q H 0.0903 0.0734 0.5168 0.099 Uiso 0.381(19) 1 calc PR B 4
H13R H 0.1437 0.1358 0.5075 0.099 Uiso 0.381(19) 1 calc PR B 4
C210 C -0.1075(3) -0.1493(3) 0.2823(3) 0.0381(14) Uani 1 1 d . . .
C211 C -0.1812(3) -0.1241(4) 0.2358(3) 0.068(2) Uani 1 1 d . . .
H21A H -0.2188 -0.1511 0.2447 0.103 Uiso 1 1 calc R . .
H21B H -0.1855 -0.1366 0.1935 0.103 Uiso 1 1 calc R . .
H21C H -0.1866 -0.0685 0.2393 0.103 Uiso 1 1 calc R . .
C212 C -0.0993(4) -0.1252(4) 0.3483(3) 0.074(2) Uani 1 1 d . . .
H21D H -0.1350 -0.1524 0.3597 0.110 Uiso 1 1 calc R . .
H21E H -0.1068 -0.0696 0.3493 0.110 Uiso 1 1 calc R . .
H21F H -0.0509 -0.1383 0.3779 0.110 Uiso 1 1 calc R . .
C213 C -0.1021(3) -0.2360(4) 0.2796(3) 0.0639(19) Uani 1 1 d . . .
H21G H -0.1399 -0.2597 0.2904 0.096 Uiso 1 1 calc R . .
H21H H -0.0550 -0.2529 0.3093 0.096 Uiso 1 1 calc R . .
H21I H -0.1081 -0.2517 0.2375 0.096 Uiso 1 1 calc R . .
C310 C -0.1152(3) 0.5463(4) 0.3749(2) 0.0433(15) Uani 1 1 d . . .
C311 C -0.1864(3) 0.5783(5) 0.3309(3) 0.090(3) Uani 1 1 d . . .
H31A H -0.2247 0.5612 0.3440 0.134 Uiso 1 1 calc R . .
H31B H -0.1964 0.5597 0.2886 0.134 Uiso 1 1 calc R . .
H31C H -0.1843 0.6346 0.3314 0.134 Uiso 1 1 calc R . .
C312 C -0.1021(3) 0.5678(5) 0.4417(3) 0.075(2) Uani 1 1 d . . .
H31D H -0.1419 0.5488 0.4520 0.113 Uiso 1 1 calc R . .
H31E H -0.0990 0.6239 0.4462 0.113 Uiso 1 1 calc R . .
H31F H -0.0570 0.5446 0.4698 0.113 Uiso 1 1 calc R . .
C313 C -0.1178(4) 0.4582(4) 0.3701(4) 0.091(3) Uani 1 1 d . . .
H31G H -0.1553 0.4386 0.3833 0.137 Uiso 1 1 calc R . .
H31H H -0.0712 0.4369 0.3971 0.137 Uiso 1 1 calc R . .
H31I H -0.1286 0.4428 0.3270 0.137 Uiso 1 1 calc R . .
C330 C 0.1310(3) 0.6670(3) 0.4253(2) 0.0345(13) Uani 1 1 d . . .
C331 C 0.1195(4) 0.7518(4) 0.4206(3) 0.099(3) Uani 1 1 d . . .
H33A H 0.0782 0.7648 0.4310 0.149 Uiso 1 1 calc R . .
H33B H 0.1103 0.7687 0.3781 0.149 Uiso 1 1 calc R . .
H33C H 0.1625 0.7778 0.4497 0.149 Uiso 1 1 calc R . .
C332 C 0.1466(3) 0.6416(4) 0.4925(3) 0.073(2) Uani 1 1 d . . .
H33D H 0.1549 0.5860 0.4962 0.109 Uiso 1 1 calc R . .
H33E H 0.1053 0.6544 0.5031 0.109 Uiso 1 1 calc R . .
H33F H 0.1894 0.6684 0.5210 0.109 Uiso 1 1 calc R . .
C333 C 0.1947(3) 0.6419(5) 0.4106(3) 0.096(3) Uani 1 1 d . . .
H33G H 0.1999 0.5859 0.4146 0.144 Uiso 1 1 calc R . .
H33H H 0.2385 0.6666 0.4397 0.144 Uiso 1 1 calc R . .
H33I H 0.1869 0.6571 0.3680 0.144 Uiso 1 1 calc R . .
C410 C -0.1132(3) 0.3485(3) 0.1494(2) 0.0338(13) Uani 1 1 d . . .
C411 C -0.1844(3) 0.3723(4) 0.1526(3) 0.066(2) Uani 1 1 d . . .
H41A H -0.1892 0.4284 0.1494 0.098 Uiso 1 1 calc R . .
H41B H -0.1857 0.3553 0.1922 0.098 Uiso 1 1 calc R . .
H41C H -0.2241 0.3485 0.1182 0.098 Uiso 1 1 calc R . .
C412 C -0.1056(3) 0.2625(3) 0.1539(3) 0.0535(17) Uani 1 1 d . . .
H41D H -0.0598 0.2475 0.1517 0.080 Uiso 1 1 calc R . .
H41E H -0.1453 0.2387 0.1195 0.080 Uiso 1 1 calc R . .
H41F H -0.1067 0.2452 0.1936 0.080 Uiso 1 1 calc R . .
C413 C -0.1105(4) 0.3751(4) 0.0878(2) 0.065(2) Uani 1 1 d . . .
H41G H -0.1159 0.4312 0.0844 0.097 Uiso 1 1 calc R . .
H41H H -0.1496 0.3508 0.0531 0.097 Uiso 1 1 calc R . .
H41I H -0.0643 0.3604 0.0863 0.097 Uiso 1 1 calc R . .
O11 O -0.05329(16) 0.13105(19) 0.28814(14) 0.0296(8) Uani 1 1 d . . .
O12 O 0.07664(16) 0.0631(2) 0.34027(14) 0.0317(9) Uani 1 1 d . . .
O21 O -0.05467(17) -0.0331(2) 0.26907(15) 0.0306(8) Uani 1 1 d . . .
O31 O -0.07011(17) 0.5625(2) 0.29616(14) 0.0348(9) Uani 1 1 d . . .
O32 O 0.05954(16) 0.62829(19) 0.32227(14) 0.0275(8) Uani 1 1 d . . .
O41 O -0.05851(17) 0.4646(2) 0.19685(14) 0.0335(9) Uani 1 1 d . . .
Sc1 Sc 0.0000 0.05782(8) 0.2500 0.0250(4) Uani 1 2 d S . .
Sc2 Sc 0.0000 0.55570(8) 0.2500 0.0269(4) Uani 1 2 d S . .
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'
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
O11 C11 C12 123.3(4) . .
O11 C11 C110 115.9(4) . .
C12 C11 C110 120.9(4) . .
C13 C12 C11 124.1(5) . .
O12 C13 C12 123.5(4) . .
O12 C13 C130 115.2(4) . .
C12 C13 C130 121.3(4) . .
O21 C21 C22 123.7(5) . .
O21 C21 C210 114.7(4) . .
C22 C21 C210 121.6(5) . .
C21 C22 C21 123.1(7) 2 .
O31 C31 C32 123.8(4) . .
O31 C31 C310 114.4(4) . .
C32 C31 C310 121.7(4) . .
C31 C32 C33 123.4(4) . .
O32 C33 C32 123.6(4) . .
O32 C33 C330 115.5(4) . .
C32 C33 C330 120.9(4) . .
O41 C41 C42 124.0(5) . .
O41 C41 C410 114.5(4) . .
C42 C41 C410 121.5(5) . .
C41 C42 C41 122.4(7) 2 .
C11B C110 C11F 128.4(10) . .
C11B C110 C11D 60.4(8) . .
C11F C110 C11D 114.8(9) . .
C11B C110 C11 111.6(7) . .
C11F C110 C11 116.3(8) . .
C11D C110 C11 111.8(6) . .
C11B C110 C11C 113.2(9) . .
C11F C110 C11C 27.8(8) . .
C11D C110 C11C 132.3(9) . .
C11 C110 C11C 113.6(7) . .
C11B C110 C11A 107.5(9) . .
C11F C110 C11A 77.7(9) . .
C11D C110 C11A 48.5(7) . .
C11 C110 C11A 105.4(6) . .
C11C C110 C11A 104.8(9) . .
C11B C110 C11E 43.6(7) . .
C11F C110 C11E 106.8(9) . .
C11D C110 C11E 103.6(9) . .
C11 C110 C11E 101.6(6) . .
C11C C110 C11E 80.8(8) . .
C11A C110 C11E 147.0(8) . .
C13D C130 C13B 86.5(10) . .
C13D C130 C13A 25.4(9) . .
C13B C130 C13A 109.9(7) . .
C13D C130 C13 108.2(8) . .
C13B C130 C13 106.8(6) . .
C13A C130 C13 109.0(6) . .
C13D C130 C13E 112.5(11) . .
C13B C130 C13E 27.3(8) . .
C13A C130 C13E 133.3(10) . .
C13 C130 C13E 104.6(7) . .
C13D C130 C13C 127.9(10) . .
C13B C130 C13C 108.3(7) . .
C13A C130 C13C 108.9(7) . .
C13 C130 C13C 113.9(6) . .
C13E C130 C13C 85.2(9) . .
C13D C130 C13F 110.4(10) . .
C13B C130 C13F 126.3(10) . .
C13A C130 C13F 88.0(9) . .
C13 C130 C13F 114.4(9) . .
C13E C130 C13F 106.7(10) . .
C13C C130 C13F 22.9(9) . .
C213 C210 C211 108.8(5) . .
C213 C210 C21 114.6(5) . .
C211 C210 C21 107.0(4) . .
C213 C210 C212 109.2(5) . .
C211 C210 C212 109.3(5) . .
C21 C210 C212 107.8(4) . .
C311 C310 C312 110.4(6) . .
C311 C310 C31 109.3(5) . .
C312 C310 C31 114.0(5) . .
C311 C310 C313 108.7(6) . .
C312 C310 C313 107.8(5) . .
C31 C310 C313 106.4(5) . .
C331 C330 C333 112.9(6) . .
C331 C330 C33 107.2(4) . .
C333 C330 C33 108.2(4) . .
C331 C330 C332 108.8(5) . .
C333 C330 C332 106.9(5) . .
C33 C330 C332 113.0(5) . .
C412 C410 C411 109.8(5) . .
C412 C410 C413 109.1(5) . .
C411 C410 C413 109.9(5) . .
C412 C410 C41 114.2(4) . .
C411 C410 C41 106.8(4) . .
C413 C410 C41 106.8(4) . .
C11 O11 Sc1 129.0(3) . .
C13 O12 Sc1 128.9(3) . .
C21 O21 Sc1 134.4(3) . .
C31 O31 Sc2 129.1(3) . .
C33 O32 Sc2 128.9(3) . .
C41 O41 Sc2 134.5(3) . .
O21 Sc1 O21 80.56(19) 2 .
O21 Sc1 O11 88.23(13) 2 2
O21 Sc1 O11 165.25(13) . 2
O21 Sc1 O11 165.25(13) 2 .
O21 Sc1 O11 88.23(13) . .
O11 Sc1 O11 104.3(2) 2 .
O21 Sc1 O12 93.80(14) 2 2
O21 Sc1 O12 90.09(13) . 2
O11 Sc1 O12 81.07(12) 2 2
O11 Sc1 O12 95.77(13) . 2
O21 Sc1 O12 90.09(13) 2 .
O21 Sc1 O12 93.80(14) . .
O11 Sc1 O12 95.77(13) 2 .
O11 Sc1 O12 81.07(12) . .
O12 Sc1 O12 174.9(2) 2 .
O41 Sc2 O41 80.56(18) . 2
O41 Sc2 O32 164.97(13) . .
O41 Sc2 O32 87.80(13) 2 .
O41 Sc2 O32 87.80(13) . 2
O41 Sc2 O32 164.97(13) 2 2
O32 Sc2 O32 105.13(19) . 2
O41 Sc2 O31 90.48(13) . .
O41 Sc2 O31 94.47(14) 2 .
O32 Sc2 O31 80.92(12) . .
O32 Sc2 O31 95.11(13) 2 .
O41 Sc2 O31 94.47(14) . 2
O41 Sc2 O31 90.48(13) 2 2
O32 Sc2 O31 95.11(13) . 2
O32 Sc2 O31 80.92(12) 2 2
O31 Sc2 O31 173.5(2) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O11 1.274(5) .
C11 C12 1.391(6) .
C11 C110 1.519(7) .
C12 C13 1.388(7) .
C13 O12 1.271(5) .
C13 C130 1.527(7) .
C21 O21 1.258(6) .
C21 C22 1.390(6) .
C21 C210 1.539(7) .
C22 C21 1.390(6) 2
C31 O31 1.273(5) .
C31 C32 1.390(6) .
C31 C310 1.528(7) .
C32 C33 1.399(7) .
C33 O32 1.266(5) .
C33 C330 1.533(6) .
C41 O41 1.259(6) .
C41 C42 1.399(6) .
C41 C410 1.542(6) .
C42 C41 1.399(6) 2
C110 C11B 1.415(14) .
C110 C11F 1.446(18) .
C110 C11D 1.515(15) .
C110 C11C 1.540(17) .
C110 C11A 1.613(15) .
C110 C11E 1.646(16) .
C130 C13D 1.504(19) .
C130 C13B 1.514(12) .
C130 C13A 1.526(13) .
C130 C13E 1.537(19) .
C130 C13C 1.542(13) .
C130 C13F 1.55(2) .
C210 C213 1.514(8) .
C210 C211 1.527(7) .
C210 C212 1.540(8) .
C310 C311 1.512(8) .
C310 C312 1.522(8) .
C310 C313 1.535(9) .
C330 C331 1.491(9) .
C330 C333 1.516(8) .
C330 C332 1.538(7) .
C410 C412 1.502(7) .
C410 C411 1.523(8) .
C410 C413 1.529(7) .
O11 Sc1 2.074(3) .
O12 Sc1 2.077(3) .
O21 Sc1 2.070(3) .
O31 Sc2 2.085(3) .
O32 Sc2 2.076(3) .
O41 Sc2 2.074(3) .
Sc1 O21 2.070(3) 2
Sc1 O11 2.074(3) 2
Sc1 O12 2.077(3) 2
Sc2 O41 2.074(3) 2
Sc2 O32 2.076(3) 2
Sc2 O31 2.085(3) 2
